Structure of PDB 6q9y Chain A Binding Site BS02

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 B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		H73 V93 K94 P96
Binding residue
(residue number reindexed from 1)		H47 V67 K68 P70
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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