Model name | Included proteins | Protein name | Uniprot entry name | Uniprot ID | PDB ID | Species | Ligand(s) | Membrane composition | Replicates | Author | Num. of atoms | Software | Force field | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Open | SARS spike receptor binding domain bound with FERR ACE2 | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Vito Genna | 12582 | GROMACS 2019.1 | None | ||
Open | Bat-SARSr-CoV RATG13 spike receptor binding domain | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VW1 | SARS-CoV-2 | 1 | Vito Genna | 3004 | GROMACS 2019.1 | None | ||
Open | SARS spike receptor binding domain | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VW1 | SARS-CoV-2 | 1 | Vito Genna | 3000 | GROMACS 2019.1 | None | ||
Open | SARS-CoV-2 spike receptor binding domain | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VW1 | SARS-CoV-2 | 1 | Vito Genna | 2985 | GROMACS 2019.1 | None | ||
Open | Mutated system of Bat-SARSr-CoV RATG13 spike receptor binding domain | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VW1 | SARS-CoV-2 | 1 | Adam Hospital | 3008 | GROMACS 2019.1 | None | ||
Open | Mutated system of Bat-SARSr-CoV RATG13 spike receptor binding domain | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VW1 | SARS-CoV-2 | 1 | Adam Hospital | 2995 | GROMACS 2019.1 | None | ||
Open | Mutated system of Bat-SARSr-CoV RATG13 spike receptor binding domain | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VW1 | SARS-CoV-2 | 1 | Adam Hospital | 3006 | GROMACS 2019.1 | None | ||
Open | Mutated system of Bat-SARSr-CoV RATG13 spike receptor binding domain | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VW1 | SARS-CoV-2 | 1 | Adam Hospital | 3010 | GROMACS 2019.1 | None | ||
Open | Mutated system of Bat-SARSr-CoV RATG13 spike receptor binding domain | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VW1 | SARS-CoV-2 | 1 | Adam Hospital | 2999 | GROMACS 2019.1 | None | ||
Open | Bat-SARSr-CoV RATG13 spike receptor binding domain bound with human ACE2 | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Vito Genna | 12510 | GROMACS 2019.1 | None | ||
Open | Bat-SARSr-CoV RATG13 spike receptor binding domain bound with Rhinolophus Affinis ACE2 | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Vito Genna | 12584 | GROMACS 2019.1 | None | ||
Open | Bat-SARSr-CoV RATG13 spike receptor binding domain bound with FERR ACE2 | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Vito Genna | 12586 | GROMACS 2019.1 | None | ||
Open | Bat-SARSr-CoV RATG13 spike receptor binding domain bound with MACR ACE2 | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Vito Genna | 12599 | GROMACS 2019.1 | None | ||
Open | Bat-SARSr-CoV RATG13 spike receptor binding domain bound with Pangolin ACE2 | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Vito Genna | 12562 | GROMACS 2019.1 | None | ||
Open | Bat-SARSr-CoV RATG13 spike receptor binding domain bound with PUS ACE2 | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Vito Genna | 12589 | GROMACS 2019.1 | None | ||
Open | Bat-SARSr-CoV RATG13 spike receptor binding domain bound with SIN1 ACE2 | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Vito Genna | 12607 | GROMACS 2019.1 | None | ||
Open | Bat-SARSr-CoV RATG13 spike receptor binding domain bound with SIN2 ACE2 | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Vito Genna | 12600 | GROMACS 2019.1 | None | ||
Open | Bat-SARSr-CoV RATG13 spike receptor binding domain bound with SIN3 ACE2 | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Vito Genna | 12601 | GROMACS 2019.1 | None | ||
Open | Bat-SARSr-CoV RATG13 spike receptor binding domain bound with ZIBB ACE2 | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Vito Genna | 12529 | GROMACS 2019.1 | None | ||
Open | SARS spike receptor binding domain bound with human ACE2 | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Vito Genna | 12517 | GROMACS 2019.1 | None | ||
Open | SARS spike receptor binding domain bound with MACR ACE2 | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Vito Genna | 12595 | GROMACS 2019.1 | None | ||
Open | SARS spike receptor binding domain bound with Pangolin ACE2 | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Vito Genna | 12558 | GROMACS 2019.1 | None | ||
Open | SARS spike receptor binding domain bound with PUS ACE2 | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Vito Genna | 12585 | GROMACS 2019.1 | None | ||
Open | SARS spike receptor binding domain bound with SIN1 ACE2 | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Vito Genna | 12603 | GROMACS 2019.1 | None | ||
Open | SARS spike receptor binding domain bound with SIN2 ACE2 | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Vito Genna | 12596 | GROMACS 2019.1 | None | ||
Open | SARS spike receptor binding domain bound with SIN3 ACE2 | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Vito Genna | 12597 | GROMACS 2019.1 | None | ||
Open | SARS spike receptor binding domain bound with ZIBB ACE2 | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Vito Genna | 12525 | GROMACS 2019.1 | None | ||
Open | SARS-CoV-2 spike receptor binding domain bound with human ACE2 (REAL) | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Vito Genna | 12510 | GROMACS 2019.1 | None | ||
Open | SARS-CoV-2 spike receptor binding domain bound with FERR ACE2 (REAL) | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Vito Genna | 12575 | GROMACS 2019.1 | None | ||
Open | SARS-CoV-2 spike receptor binding domain bound with MACR ACE2 (REAL) | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Vito Genna | 12588 | GROMACS 2019.1 | None | ||
Open | SARS-CoV-2 spike receptor binding domain bound with Pangolin ACE2 (REAL) | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Vito Genna | 12551 | GROMACS 2019.1 | None | ||
Open | SARS-CoV-2 spike receptor binding domain bound with PUS ACE2 (REAL) | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Vito Genna | 12578 | GROMACS 2019.1 | None | ||
Open | SARS-CoV-2 spike receptor binding domain bound with SIN1 ACE2 (REAL) | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Vito Genna | 12596 | GROMACS 2019.1 | None | ||
Open | SARS-CoV-2 spike receptor binding domain bound with SIN2 ACE2 (REAL) | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Vito Genna | 12589 | GROMACS 2019.1 | None | ||
Open | SARS-CoV-2 spike receptor binding domain bound with SIN3 ACE2 (REAL) | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Vito Genna | 12590 | GROMACS 2019.1 | None | ||
Open | SARS-CoV-2 spike receptor binding domain bound with ZIBB ACE2 (REAL) | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Vito Genna | 12518 | GROMACS 2019.1 | None | ||
Open | SARS-CoV-2 spike receptor binding domain bound with AFFINIS ACE2 (REAL) | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Vito Genna | 12573 | GROMACS 2019.1 | None | ||
Open | SARS-CoV-2 spike receptor binding domain bound with human ACE2 | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Vito Genna | 12502 | GROMACS 2019.1 | None | ||
Open | SARS-CoV-2 spike receptor binding domain bound with FERR ACE2 | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Vito Genna | 12567 | GROMACS 2019.1 | None | ||
Open | SARS-CoV-2 spike receptor binding domain bound with MACR ACE2 | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Vito Genna | 12580 | GROMACS 2019.1 | None | ||
Open | SARS-CoV-2 spike receptor binding domain bound with Pangolin ACE2 | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Vito Genna | 12543 | GROMACS 2019.1 | None | ||
Open | SARS-CoV-2 spike receptor binding domain bound with PUS ACE2 | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Vito Genna | 12570 | GROMACS 2019.1 | None | ||
Open | SARS-CoV-2 spike receptor binding domain bound with SIN1 ACE2 | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Vito Genna | 12588 | GROMACS 2019.1 | None | ||
Open | SARS-CoV-2 spike receptor binding domain bound with SIN2 ACE2 | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Vito Genna | 12581 | GROMACS 2019.1 | None | ||
Open | SARS-CoV-2 spike receptor binding domain bound with SIN3 ACE2 | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Vito Genna | 12582 | GROMACS 2019.1 | None | ||
Open | SARS-CoV-2 spike receptor binding domain bound with ZIBB ACE2 | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Vito Genna | 12510 | GROMACS 2019.1 | None | ||
Open | Mutated system of Bat-SARSr-CoV RATG13 spike receptor binding domain bound with human ACE2 | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Adam Hospital | 12525 | GROMACS 2019.1 | None | ||
Open | Mutated system of Bat-SARSr-CoV RATG13 spike receptor binding domain bound with human ACE2 | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Adam Hospital | 12512 | GROMACS 2019.1 | None | ||
Open | Mutated system of Bat-SARSr-CoV RATG13 spike receptor binding domain bound with human ACE2 | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Adam Hospital | 12523 | GROMACS 2019.1 | None | ||
Open | Mutated system of Bat-SARSr-CoV RATG13 spike receptor binding domain bound with human ACE2 | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Adam Hospital | 12527 | GROMACS 2019.1 | None | ||
Open | Mutated system of Bat-SARSr-CoV RATG13 spike receptor binding domain bound with human ACE2 | Spike |
Angiotensin-converting enzyme 2, Spike glycoprotein |
ACE2_HUMAN, SPIKE_SARS2 | Q9BYF1 P0DTC2 | 6VW1 |
Homo sapiens, SARS-CoV-2 |
1 | Adam Hospital | 12516 | GROMACS 2019.1 | None | ||
Open | Gromacs 60 ns MD of SARS-CoV-2 spike trimer, All Atom model (60 ns) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | 1 | Dmitry Morozov | 52329 | GROMACS 2018.8 | charmm27 | ||
Open | DESRES-ANTON-10930851 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (zileuton) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | zileuton | 1 | D. E. Shaw Research | 14482 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10930523 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (alprostadil) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | alprostadil | 1 | D. E. Shaw Research | 14512 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10940986 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (amcinonide) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | amcinonide | 1 | D. E. Shaw Research | 14525 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10942625 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (aprepitant) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | aprepitant | 1 | D. E. Shaw Research | 14512 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10921672 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (atazanavir) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | atazanavir | 1 | D. E. Shaw Research | 14557 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10930821 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (atorvastatin) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | atorvastatin | 1 | D. E. Shaw Research | 14529 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10942532 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (atropine) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | atropine | 1 | D. E. Shaw Research | 14499 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10941382 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (azilsartan) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | azilsartan | 1 | D. E. Shaw Research | 14506 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10930748 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (brigatinib) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | brigatinib | 1 | D. E. Shaw Research | 14534 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10940762 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (captopril) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | captopril | 1 | D. E. Shaw Research | 14482 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10941841 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (calcifediol) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | calcifediol | 1 | D. E. Shaw Research | 14527 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10941424 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (cefamandole nafate) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | cefamandole nafate | 1 | D. E. Shaw Research | 14504 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10918686 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (cefixime) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | cefixime | 1 | D. E. Shaw Research | 14497 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10941112 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (clobazam) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | clobazam | 1 | D. E. Shaw Research | 14488 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10941273 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (CP-195543) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | CP-195543 | 1 | D. E. Shaw Research | 14503 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10918731 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (darunavir) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | darunavir | 1 | D. E. Shaw Research | 14529 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10941722 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (deferasirox) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | deferasirox | 1 | D. E. Shaw Research | 14496 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10942525 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (dihydroergotamine) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | dihydroergotamine | 1 | D. E. Shaw Research | 14535 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10931330 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (divalproex sodium) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | divalproex sodium | 1 | D. E. Shaw Research | 14480 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10918694 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (duloxetine) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | duloxetine | 1 | D. E. Shaw Research | 14495 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10931344 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (efavirenz) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | efavirenz | 1 | D. E. Shaw Research | 14484 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10930719 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (fluticasone propionate) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | fluticasone propionate | 1 | D. E. Shaw Research | 14519 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10906572 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (iloprost) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | iloprost | 1 | D. E. Shaw Research | 14511 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10941783 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (isocarboxazid) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | isocarboxazid | 1 | D. E. Shaw Research | 14484 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10941101 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (ketoconazole) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | ketoconazole | 1 | D. E. Shaw Research | 14518 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10942558 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (lapatinib) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | lapatinib | 1 | D. E. Shaw Research | 14520 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10941419 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (levomefolate calcium) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | levomefolate calcium | 1 | D. E. Shaw Research | 14510 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10941234 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (lometrexol) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | lometrexol | 1 | D. E. Shaw Research | 14508 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10931493 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (lomibuvir) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | lomibuvir | 1 | D. E. Shaw Research | 14520 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10932268 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (megestrol acetate) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | megestrol acetate | 1 | D. E. Shaw Research | 14514 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10906575 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (methsuximide) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | methsuximide | 1 | D. E. Shaw Research | 14482 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10918707 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (nebivolol) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | nebivolol | 1 | D. E. Shaw Research | 14509 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10906602 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (naloxone) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | naloxone | 1 | D. E. Shaw Research | 14500 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10942574 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (nilutamide) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | nilutamide | 1 | D. E. Shaw Research | 14486 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10930676 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (nitazoxanide) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | nitazoxanide | 1 | D. E. Shaw Research | 14484 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10941210 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (pelitrexol) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | pelitrexol | 1 | D. E. Shaw Research | 14508 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10941177 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (raltitrexed) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | raltitrexed | 1 | D. E. Shaw Research | 14506 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10941364 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (rebamipide) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | rebamipide | 1 | D. E. Shaw Research | 14494 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10941282 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (recoflavone) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | recoflavone | 1 | D. E. Shaw Research | 14499 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10921687 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (ritonavir) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | ritonavir | 1 | D. E. Shaw Research | 14552 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10940767 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (rivaroxaban) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | rivaroxaban | 1 | D. E. Shaw Research | 14501 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10942509 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (tadalafil) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | tadalafil | 1 | D. E. Shaw Research | 14502 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10931335 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (telaprevir) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | telaprevir | 1 | D. E. Shaw Research | 14556 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10931329 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (tenofovir) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | tenofovir | 1 | D. E. Shaw Research | 14487 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10918688 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (terazosin) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | terazosin | 1 | D. E. Shaw Research | 14508 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10906555 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (treprostinil) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | treprostinil | 1 | D. E. Shaw Research | 14515 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10941754 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (triazolam) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | triazolam | 1 | D. E. Shaw Research | 14489 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10930743 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (vorapaxar) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | vorapaxar | 1 | D. E. Shaw Research | 14523 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10941318 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (AZD-8330) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | AZD-8330 | 1 | D. E. Shaw Research | 14495 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | DESRES-ANTON-10941772 2 µs simulation of an investigational or FDA approved drug molecule binding to a construct of the SARS-CoV-2 trimeric spike protein, no water or ions (cobimetinib) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | cobimetinib | 1 | D. E. Shaw Research | 14506 | Anton supercomputer specific tools None | Amber ff99SB-ILDN | |
Open | Spike protein in the Open state (N165A / N234A mutations) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VSB | SARS-CoV-2 | 1 | Amaro Lab | 71294 | NAMD 2.14 | CHARMM36 N/D | ||
Open | Spike protein in the Open state | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VSB | SARS-CoV-2 | 1 | Amaro Lab | 72759 | NAMD 2.14 | CHARMM36 N/D | ||
Open | Spike protein in the Closed state | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | 1 | Amaro Lab | 72759 | NAMD 2.14 | CHARMM36 N/D | ||
Open | Spike protein bound to the human ACE2 receptor | Spike |
Spike glycoprotein, Angiotensin-converting enzyme 2 |
SPIKE_SARS2, ACE2_HUMAN | P0DTC2 Q9BYF1 | 6M0J |
Homo sapiens, SARS-CoV-2 |
1 | California State University, Los Angeles and Virginia Tech | 117028 | Amber18 Pmem Cuda N/D | Amber ff14SB N/D | ||
Open | Fully-glycosylated full-length S protein model (model 6VSB_1_1_1) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VSB | SARS-CoV-2 | POP, DPP, Cholesterol | 1 | Lehigh University, Bethlehem (CHARMM-GUI) | 332712 | GROMACS 2019.2 | CHARMM36m N/D | |
Open | Fully-glycosylated full-length S protein model (model 6VSB_1_1_2) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VSB | SARS-CoV-2 | POP, Cholesterol, DPP, PSM | 1 | Lehigh University, Bethlehem (CHARMM-GUI) | 338232 | GROMACS 2019.2 | CHARMM36m N/D | |
Open | Fully-glycosylated full-length S protein model (model 6VSB_1_2_1) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VSB | SARS-CoV-2 | POP, Cholesterol, DPP, PSM | 1 | Lehigh University, Bethlehem (CHARMM-GUI) | 332712 | GROMACS 2019.2 | CHARMM36m N/D | |
Open | Fully-glycosylated full-length S protein model (model 6VSB_1_2_2) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VSB | SARS-CoV-2 | POP, Cholesterol, DPP, PSM | 1 | Lehigh University, Bethlehem (CHARMM-GUI) | 338232 | GROMACS 2019.2 | CHARMM36m N/D | |
Open | Fully-glycosylated full-length S protein model (model 6VSB_2_1_1) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VSB | SARS-CoV-2 | POP, Cholesterol, DPP, PSM | 1 | Lehigh University, Bethlehem (CHARMM-GUI) | 332712 | GROMACS 2019.2 | CHARMM36m N/D | |
Open | Fully-glycosylated full-length S protein model (model 6VSB_2_1_2) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VSB | SARS-CoV-2 | POP, Cholesterol, DPP, PSM | 1 | Lehigh University, Bethlehem (CHARMM-GUI) | 338232 | GROMACS 2019.2 | CHARMM36m N/D | |
Open | Fully-glycosylated full-length S protein model (model 6VSB_2_2_1) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VSB | SARS-CoV-2 | POP, Cholesterol, DPP, PSM | 1 | Lehigh University, Bethlehem (CHARMM-GUI) | 332712 | GROMACS 2019.2 | CHARMM36m N/D | |
Open | Fully-glycosylated full-length S protein model (model 6VSB_2_2_2) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VSB | SARS-CoV-2 | POP, Cholesterol, DPP, PSM | 1 | Lehigh University, Bethlehem (CHARMM-GUI) | 338232 | GROMACS 2019.2 | CHARMM36m N/D | |
Open | Fully-glycosylated full-length S protein model (model 6VXX_1_1_1) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | POP, Cholesterol, DPP, PSM | 1 | Lehigh University, Bethlehem (CHARMM-GUI) | 332712 | GROMACS 2019.2 | CHARMM36m N/D | |
Open | Fully-glycosylated full-length S protein model (model 6VXX_1_1_2) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | POP, Cholesterol, DPP, PSM | 1 | Lehigh University, Bethlehem (CHARMM-GUI) | 338232 | GROMACS 2019.2 | CHARMM36m N/D | |
Open | Fully-glycosylated full-length S protein model (model 6VXX_1_2_1) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | POP, Cholesterol, DPP, PSM | 1 | Lehigh University, Bethlehem (CHARMM-GUI) | 332712 | GROMACS 2019.2 | CHARMM36m N/D | |
Open | Fully-glycosylated full-length S protein model (model 6VXX_1_2_2) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | POP, Cholesterol, DPP, PSM | 1 | Lehigh University, Bethlehem (CHARMM-GUI) | 338232 | GROMACS 2019.2 | CHARMM36m N/D | |
Open | Fully-glycosylated full-length S protein model (model 6VXX_2_1_1) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | POP, Cholesterol, DPP, PSM | 1 | Lehigh University, Bethlehem (CHARMM-GUI) | 332712 | GROMACS 2019.2 | CHARMM36m N/D | |
Open | Fully-glycosylated full-length S protein model (model 6VXX_2_1_2) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | POP, Cholesterol, DPP, PSM | 1 | Lehigh University, Bethlehem (CHARMM-GUI) | 338232 | GROMACS 2019.2 | CHARMM36m N/D | |
Open | Fully-glycosylated full-length S protein model (model 6VXX_2_2_1) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | POP, Cholesterol, DPP, PSM | 1 | Lehigh University, Bethlehem (CHARMM-GUI) | 332712 | GROMACS 2019.2 | CHARMM36m N/D | |
Open | Fully-glycosylated full-length S protein model (model 6VXX_2_2_2) | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6VXX | SARS-CoV-2 | POP, Cholesterol, DPP, PSM | 1 | Lehigh University, Bethlehem (CHARMM-GUI) | 338232 | GROMACS 2019.2 | CHARMM36m N/D | |
Open | Fully-glycosylated S protein (head) in open-closed-closed state in complex with antibody c002 | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 7K8T | SARS-CoV-2 | 1 | Lehigh University, Bethlehem (CHARMM-GUI) | 75321 | GROMACS 2018.6 | CHARMM36(m) - | ||
Open | Fully-glycosylated S protein (head) in open-open-closed state in complex with antibody c002 | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 7K8U | SARS-CoV-2 | 1 | Lehigh University, Bethlehem (CHARMM-GUI) | 75069 | GROMACS 2018.6 | CHARMM36(m) - | ||
Open | Fully-glycosylated S protein (head) in open-closed-closed state in complex with antibody c105 | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | - | SARS-CoV-2 | 1 | Lehigh University, Bethlehem (CHARMM-GUI) | 68086 | GROMACS 2018.6 | CHARMM36(m) - | ||
Open | Fully-glycosylated S protein (head) in open-open-closed state in complex with antibody c105 | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6XCM | SARS-CoV-2 | 1 | Lehigh University, Bethlehem (CHARMM-GUI) | 71414 | GROMACS 2018.6 | CHARMM36(m) - | ||
Open | Fully-glycosylated S protein (head) in open-open-open state in complex with antibody c105 | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6XCN | SARS-CoV-2 | 1 | Lehigh University, Bethlehem (CHARMM-GUI) | 74742 | GROMACS 2018.6 | CHARMM36(m) - | ||
Open | Fully-glycosylated S protein (head) in closed-closed-closed state in complex with antibody c119 | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | - | SARS-CoV-2 | 1 | Lehigh University, Bethlehem (CHARMM-GUI) | 75306 | GROMACS 2018.6 | CHARMM36(m) - | ||
Open | Fully-glycosylated S protein (head) in open-closed-closed state in complex with antibody c119 | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 7K8W | SARS-CoV-2 | 1 | Lehigh University, Bethlehem (CHARMM-GUI) | 75306 | GROMACS 2018.6 | CHARMM36(m) - | ||
Open | Fully-glycosylated S protein (head) in open-open-closed state in complex with antibody c119 | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | - | SARS-CoV-2 | 1 | Lehigh University, Bethlehem (CHARMM-GUI) | 75306 | GROMACS 2018.6 | CHARMM36(m) - | ||
Open | Fully-glycosylated S protein (head) in open-closed-closed state in complex with antibody c121 | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 7K8X | SARS-CoV-2 | 1 | Lehigh University, Bethlehem (CHARMM-GUI) | 75273 | GROMACS 2018.6 | CHARMM36(m) - | ||
Open | Fully-glycosylated S protein (head) in open-open-closed state in complex with antibody c121 | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 7K8Y | SARS-CoV-2 | 1 | Lehigh University, Bethlehem (CHARMM-GUI) | 75273 | GROMACS 2018.6 | CHARMM36(m) - | ||
Open | Fully-glycosylated S protein (head) in open-open-open state in complex with antibody ey6a | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6ZDH | SARS-CoV-2 | 1 | Lehigh University, Bethlehem (CHARMM-GUI) | 84309 | GROMACS 2018.6 | CHARMM36(m) - | ||
Open | Fully-glycosylated S protein (head) in closed-closed-closed state in complex with antibody s309 | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6WPS | SARS-CoV-2 | 1 | Lehigh University, Bethlehem (CHARMM-GUI) | 74904 | GROMACS 2018.6 | CHARMM36(m) - | ||
Open | Fully-glycosylated S protein (head) in open-closed-closed state in complex with antibody s309 | Spike | Spike glycoprotein | SPIKE_SARS2 | P0DTC2 | 6WPT | SARS-CoV-2 | 1 | Lehigh University, Bethlehem (CHARMM-GUI) | 74769 | GROMACS 2018.6 | CHARMM36(m) - |