Structure of PDB 6q9u Chain A Binding Site BS01

Receptor Information
>6q9u Chain A (length=86) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
INQVRPKLPLLKILHAAGAQGEMFTVKEVMHYLGQYIMVKQLYDQQEQHM
VYCGGDLLGELLGRQSFSVKDPSPLYDMLRKNLVTL
Ligand information
Ligand IDHRE
InChIInChI=1S/C27H25ClN8O3/c1-14(2)22-20-21(33-36(22)19-13-31-27(34(3)4)32-25(19)39-5)26(38)35(18-10-17(28)12-30-24(18)37)23(20)16-8-6-15(11-29)7-9-16/h6-10,12-14,23H,1-5H3,(H,30,37)/t23-/m0/s1
InChIKeyVFMRTUQQYDQOGC-QHCPKHFHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1nc(ncc1n2nc3C(=O)N([CH](c4ccc(cc4)C#N)c3c2C(C)C)C5=CC(=CNC5=O)Cl)N(C)C
CACTVS 3.385COc1nc(ncc1n2nc3C(=O)N([C@@H](c4ccc(cc4)C#N)c3c2C(C)C)C5=CC(=CNC5=O)Cl)N(C)C
OpenEye OEToolkits 2.0.6CC(C)c1c2c(nn1c3cnc(nc3OC)N(C)C)C(=O)N(C2c4ccc(cc4)C#N)C5=CC(=CNC5=O)Cl
OpenEye OEToolkits 2.0.6CC(C)c1c2c(nn1c3cnc(nc3OC)N(C)C)C(=O)N([C@H]2c4ccc(cc4)C#N)C5=CC(=CNC5=O)Cl
FormulaC27 H25 Cl N8 O3
Name4-[(4~{S})-5-(5-chloranyl-2-oxidanylidene-1~{H}-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxy-pyrimidin-5-yl]-6-oxidanylidene-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-4-yl]benzenecarbonitrile
ChEMBLCHEMBL3691779
DrugBank
ZINCZINC000206095052
PDB chain6q9u Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6q9u Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		M54 G58 I61 M62 Y67 Q72 V93 P96 L99 Y100
Binding residue
(residue number reindexed from 1)		M30 G34 I37 M38 Y43 Q48 V69 P72 L75 Y76
Annotation score1
Binding affinityMOAD: ic50=1300nM
PDBbind-CN: -logKd/Ki=5.89,IC50=1300nM
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

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6q9u, PDBe:6q9u, PDBj:6q9u
PDBsum6q9u
PubMed31066983
UniProtO15151|MDM4_HUMAN Protein Mdm4 (Gene Name=MDM4)

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