Structure of PDB 6q9q Chain D Binding Site BS01

Receptor Information
>6q9q Chain D (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 D 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)		M54 L57 G58 I61 M62 Y67 Q72 V93 L99
Binding residue
(residue number reindexed from 1)		M29 L32 G33 I36 M37 Y42 Q47 V68 L74
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

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Biological Process
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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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