Fig. 8: Crystal structure visualisations of Compound 7 (9H2X, orange sticks) and Compound 9 (9H37, purple sticks). | Nature Communications

Fig. 8: Crystal structure visualisations of Compound 7 (9H2X, orange sticks) and Compound 9 (9H37, purple sticks).

From: Identification of nanomolar adenosine A2A receptor ligands using reinforcement learning and structure-based drug design

Fig. 8: Crystal structure visualisations of Compound 7 (9H2X, orange sticks) and Compound 9 (9H37, purple sticks).

a, d The A2A-StaR2-bRIL 562-Compound complex shown as a cartoon, with helices coloured in pale cyan. Interesting orthosteric binding site residues and water molecules involved in ligand binding are represented as sticks and as spheres, respectively. Hydrogen bonds are shown as dotted lines. (b,e) 1.0 σ contoured 2mFo-dFc electron density map corresponding to the ligand represented as a blue mesh, carved around the ligand. (c,f) The receptor is shown with a cartoon representation and residue side chains as wireframe with grey carbons, with N2536.55, and the ligand represented as sticks. GRID maps and WaterFLAP water networks on the pseudo-apo site are represented similarly to Fig. 4.

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