Structure of PDB 6q9q Chain B Binding Site BS01

Receptor Information
>6q9q Chain B (length=84) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQVRPKLPLLKILHAAGAQGEMFTVKEVMHYLGQYIMVKQLYDQQEQHMV
YCGGDLLGELLGRQSFSVKDPSPLYDMLRKNLVT
Ligand information
Ligand IDHUE
InChIInChI=1S/C38H42Cl2N6O/c1-26(27-12-14-29(39)15-13-27)46-25-42-35(28-8-4-2-5-9-28)37(46)34-32-17-16-30(40)24-33(32)43-36(34)38(47)41-18-19-44-20-22-45(23-21-44)31-10-6-3-7-11-31/h2,4-5,8-9,12-17,24-26,31,43H,3,6-7,10-11,18-23H2,1H3,(H,41,47)/t26-/m0/s1
InChIKeyNPCLCDAMEOOZHU-SANMLTNESA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](n1cnc(c2ccccc2)c1c3c([nH]c4cc(Cl)ccc34)C(=O)NCCN5CCN(CC5)C6CCCCC6)c7ccc(Cl)cc7
OpenEye OEToolkits 2.0.6CC(c1ccc(cc1)Cl)n2cnc(c2c3c4ccc(cc4[nH]c3C(=O)NCCN5CCN(CC5)C6CCCCC6)Cl)c7ccccc7
OpenEye OEToolkits 2.0.6C[C@@H](c1ccc(cc1)Cl)n2cnc(c2c3c4ccc(cc4[nH]c3C(=O)NCCN5CCN(CC5)C6CCCCC6)Cl)c7ccccc7
CACTVS 3.385C[C@H](n1cnc(c2ccccc2)c1c3c([nH]c4cc(Cl)ccc34)C(=O)NCCN5CCN(CC5)C6CCCCC6)c7ccc(Cl)cc7
FormulaC38 H42 Cl2 N6 O
Name6-chloranyl-3-[3-[(1~{S})-1-(4-chlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-~{N}-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1~{H}-indole-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6q9q 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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PDB6q9q Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		E52 H55
Binding residue
(residue number reindexed from 1)		E27 H30
Annotation score1
Binding affinityMOAD: ic50=145nM
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:6q9q, PDBe:6q9q, PDBj:6q9q
PDBsum6q9q
PubMed31066983
UniProtO15151|MDM4_HUMAN Protein Mdm4 (Gene Name=MDM4)

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