Structure of PDB 6q9y Chain A Binding Site BS01

Receptor Information
>6q9y Chain A (length=85) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVRPKLPLLKILHAAGAQGEMFTVKEVMHYLGQYIMVKQLYDQQEQHMVY
CGGDLLGELLGRQSFSVKDPSPLYDMLRKNLVTLA
Ligand information
Ligand IDHRQ
InChIInChI=1S/C21H23N3O2/c1-14-6-8-16(9-7-14)24-11-10-15(13-24)23-21(25)18-12-22-20-17(18)4-3-5-19(20)26-2/h3-9,12,15,22H,10-11,13H2,1-2H3,(H,23,25)/t15-/m0/s1
InChIKeyGMGMKERXGPBQDO-HNNXBMFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)N2CCC(C2)NC(=O)c3c[nH]c4c3cccc4OC
CACTVS 3.385COc1cccc2c1[nH]cc2C(=O)N[C@H]3CCN(C3)c4ccc(C)cc4
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)N2CC[C@@H](C2)NC(=O)c3c[nH]c4c3cccc4OC
CACTVS 3.385COc1cccc2c1[nH]cc2C(=O)N[CH]3CCN(C3)c4ccc(C)cc4
FormulaC21 H23 N3 O2
Name7-methoxy-~{N}-[(3~{S})-1-(4-methylphenyl)pyrrolidin-3-yl]-1~{H}-indole-3-carboxamide
ChEMBLCHEMBL5267194
DrugBank
ZINC
PDB chain6q9y Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6q9y Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Resolution1.2 Å
Binding residue
(original residue number in PDB)		G58 I61 Y67 Q72 V75 V93 P96 L99 Y100
Binding residue
(residue number reindexed from 1)		G32 I35 Y41 Q46 V49 V67 P70 L73 Y74
Annotation score1
Binding affinityMOAD: ic50=3700nM
PDBbind-CN: -logKd/Ki=5.43,IC50=3700nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0043066 negative regulation of apoptotic process
GO:0051726 regulation of cell cycle
Cellular Component
GO:0005634 nucleus

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Biological Process
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Cellular Component
External links
PDB RCSB:6q9y, PDBe:6q9y, PDBj:6q9y
PDBsum6q9y
PubMed31066983
UniProtO15151|MDM4_HUMAN Protein Mdm4 (Gene Name=MDM4)

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