Structure of PDB 6q9w Chain A Binding Site BS01

Receptor Information
>6q9w 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]
NQVRPKLPLLKILHAAGAQGEMFTVKEVMHYLGQYIMVKQLYDQQEQHMV
YCGGDLLGELLGRQSFSVKDPSPLYDMLRKNLVTLA
Ligand information
Ligand IDHRT
InChIInChI=1S/C28H27Cl2N5O3/c1-15(2)34-24-22(32-25(34)21-14-31-28(38-5)33-26(21)37-4)27(36)35(16(3)18-7-6-8-20(30)13-18)23(24)17-9-11-19(29)12-10-17/h6-16,23H,1-5H3/t16-,23-/m0/s1
InChIKeyPYBJKPRTJDONOS-HJPURHCSSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ncc(c(OC)n1)c2nc3C(=O)N([C@@H](C)c4cccc(Cl)c4)[C@@H](c5ccc(Cl)cc5)c3n2C(C)C
OpenEye OEToolkits 2.0.6C[C@@H](c1cccc(c1)Cl)N2[C@H](c3c(nc(n3C(C)C)c4cnc(nc4OC)OC)C2=O)c5ccc(cc5)Cl
CACTVS 3.385COc1ncc(c(OC)n1)c2nc3C(=O)N([CH](C)c4cccc(Cl)c4)[CH](c5ccc(Cl)cc5)c3n2C(C)C
OpenEye OEToolkits 2.0.6CC(C)n1c2c(nc1c3cnc(nc3OC)OC)C(=O)N(C2c4ccc(cc4)Cl)C(C)c5cccc(c5)Cl
FormulaC28 H27 Cl2 N5 O3
Name(4~{S})-4-(4-chlorophenyl)-5-[(1~{S})-1-(3-chlorophenyl)ethyl]-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one
ChEMBLCHEMBL5206050
DrugBank
ZINC
PDB chain6q9w 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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PDB6q9w Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		M54 G58 I61 M62 Y67 Q72 M74 V93 P96 L99 Y100
Binding residue
(residue number reindexed from 1)		M29 G33 I36 M37 Y42 Q47 M49 V68 P71 L74 Y75
Annotation score1
Binding affinityMOAD: ic50=580nM
PDBbind-CN: -logKd/Ki=6.24,IC50=580nM
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:6q9w, PDBe:6q9w, PDBj:6q9w
PDBsum6q9w
PubMed31066983
UniProtO15151|MDM4_HUMAN Protein Mdm4 (Gene Name=MDM4)

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