Structure of PDB 6q9s Chain A Binding Site BS01

Receptor Information
>6q9s Chain A (length=87) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GQINQVRPKLPLLKILHAAGAQGEMFTVKEVMHYLGQYIMVKQLYDQQEQ
HMVYCGGDLLGELLGRQSFSVKDPSPLYDMLRKNLVT
Ligand information
Ligand IDHRN
InChIInChI=1S/C42H37Cl3N6O5/c1-24(30-11-9-27(43)21-32(30)45)51-23-46-37(25-6-3-2-4-7-25)39(51)36-31-12-10-28(44)22-33(31)47-38(36)40(52)48-34-20-26(41(53)54)8-13-35(34)49-17-14-29(15-18-49)50-16-5-19-56-42(50)55/h2-4,6-13,20-24,29,47H,5,14-19H2,1H3,(H,48,52)(H,53,54)/t24-/m0/s1
InChIKeyGSVXCPWDMIREAJ-DEOSSOPVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(c1ccc(cc1Cl)Cl)n2cnc(c2c3c4ccc(cc4[nH]c3C(=O)Nc5cc(ccc5N6CCC(CC6)N7CCCOC7=O)C(=O)O)Cl)c8ccccc8
CACTVS 3.385C[CH](n1cnc(c2ccccc2)c1c3c([nH]c4cc(Cl)ccc34)C(=O)Nc5cc(ccc5N6CCC(CC6)N7CCCOC7=O)C(O)=O)c8ccc(Cl)cc8Cl
CACTVS 3.385C[C@H](n1cnc(c2ccccc2)c1c3c([nH]c4cc(Cl)ccc34)C(=O)Nc5cc(ccc5N6CCC(CC6)N7CCCOC7=O)C(O)=O)c8ccc(Cl)cc8Cl
OpenEye OEToolkits 2.0.6C[C@@H](c1ccc(cc1Cl)Cl)n2cnc(c2c3c4ccc(cc4[nH]c3C(=O)Nc5cc(ccc5N6CCC(CC6)N7CCCOC7=O)C(=O)O)Cl)c8ccccc8
FormulaC42 H37 Cl3 N6 O5
Name3-[[6-chloranyl-3-[3-[(1~{S})-1-(2,4-dichlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-1~{H}-indol-2-yl]carbonylamino]-4-[4-(2-oxidanylidene-1,3-oxazinan-3-yl)piperidin-1-yl]benzoic acid
ChEMBLCHEMBL5180980
DrugBank
ZINC
PDB chain6q9s 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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PDB6q9s 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 H55 L57 G58 I61 M62 Y67 V93 L99
Binding residue
(residue number reindexed from 1)		M32 H33 L35 G36 I39 M40 Y45 V71 L77
Annotation score1
Binding affinityMOAD: ic50=17nM
PDBbind-CN: -logKd/Ki=7.77,IC50=17nM
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:6q9s, PDBe:6q9s, PDBj:6q9s
PDBsum6q9s
PubMed31066983
UniProtO15151|MDM4_HUMAN Protein Mdm4 (Gene Name=MDM4)

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