The GPCR molecular dynamics database

visualize · inspect · analyze

Examples: 5-hydroxytryptamine receptor 1b, 5ht1b_human, P28222, 4IAQ

Welcome to the online platform with web-based visualization capabilities and a comprehensive analysis toolbox that allows visualizing, inspecting, and analysing GPCR molecular dynamics.

Select a simulation to see the tool

Please note that not all the simulations have all the tools avilable. If you want to view a simulation with all tools check this example:
Adenosine receptor A2a in complex with xanthine amine congener (3REY)

Check the available simulations

Look into the family tree to find any simulated structure. The family tree helps you find the GPCR you are looking for. The GPCRs are classified by class and family. Finally, the different PDBs corresponding to each protein are displayed. Put your mouse in the PDB you are interested in and find out the different simulations.
There are more than 500 simulations available!

Receptor meta-analysis

Explore the receptor meta-analysis tool. Visualize the contact frequencies of all receptors in the database in a heatmap. You can select different simulations, interaction types, and cluster the receptors. Additionally, you can visualize the most frequent interactions of each cluster using different networks.
Check the tool!

Calcium-Driven In Silico Inactivation of …

Lorenza Pirona, Federico Ballabio, Mercedes Alfonso-Prieto, Riccardo Capelli

Conformational changes as well as molecular determinants related to the activation and inactivation of olfactory receptors are still poorly understood due to the intrinsic difficulties in the structural determination of this GPCR family. Here, we perform, for the first time, the in silico inactivation of human olfactory receptor OR51E2, highlighting …

Heo, Eun Ha and Abrol, Ravinder

The endocannabinoid signaling system is comprised of CB1 and CB2 G protein-coupled receptors (GPCRs). CB2 receptor subtype is predominantly expressed in the immune cells and signals through its transducer proteins (Gi protein and β-arrestin-2). Arrestins are signaling proteins that bind to many GPCRs after receptor phosphorylation to terminate G protein …

Papadopoulos, M. Giovanna E. and Perhal, Alexander F. and Medel-Lacruz, Brian and Ladurner, Angela and …

The Takeda G protein-coupled receptor 5 (TGR5) is activated endogenously by primary and secondary bile acids. This receptor is considered a candidate target for addressing inflammatory and metabolic disorders. We have targeted TGR5 with structure-based methods for ligand finding using the recently solved experimental structures, as well as structures obtained …

Bous, Julien and Kinsolving, Julia and Gratz, Lukas and Scharf, Magdalena M. and Voss, Jan …

Frizzleds (ten paralogs: FZD1-10) belong to the class F of G protein-coupled receptors (GPCRs), which remains poorly understood despite its crucial role in multiple key biological functions including embryonic development, stem cell regulation, and homeostasis in the adult. FZD7, one of the most studied members of the family, is more …

Billesbølle, C.B., de March, C.A., van der Velden, W.J.C. et al.

Our sense of smell enables us to navigate a vast space of chemically diverse odour molecules. This task is accomplished by the combinatorial activation of approximately 400 odorant G protein-coupled receptors encoded in the human genome1-3. How odorants are recognized by odorant receptors remains unclear. Here we provide mechanistic insight …

Collaborative database

Our simulations have been computed and curated by our research team together with the collaboration of worldwide users that upload their own simulations.
Take a look at our dataset or upload your own simulation!