Structure of PDB 5oc8 Chain A Binding Site BS01

Receptor Information
>5oc8 Chain A (length=93) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYD
EKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVN
Ligand information
Ligand ID9QW
InChIInChI=1S/C26H24Cl2N6O4/c1-13(2)33-21-19(30-22(33)17-11-29-26(38-5)31-23(17)37-4)25(36)34(18-10-16(28)12-32(3)24(18)35)20(21)14-6-8-15(27)9-7-14/h6-13,20H,1-5H3/t20-/m0/s1
InChIKeyAGBSXNCBIWWLHD-FQEVSTJZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ncc(c(OC)n1)c2nc3C(=O)N([CH](c4ccc(Cl)cc4)c3n2C(C)C)C5=CC(=CN(C)C5=O)Cl
OpenEye OEToolkits 2.0.6CC(C)n1c2c(nc1c3cnc(nc3OC)OC)C(=O)N(C2c4ccc(cc4)Cl)C5=CC(=CN(C5=O)C)Cl
OpenEye OEToolkits 2.0.6CC(C)n1c2c(nc1c3cnc(nc3OC)OC)C(=O)N([C@H]2c4ccc(cc4)Cl)C5=CC(=CN(C5=O)C)Cl
CACTVS 3.385COc1ncc(c(OC)n1)c2nc3C(=O)N([C@@H](c4ccc(Cl)cc4)c3n2C(C)C)C5=CC(=CN(C)C5=O)Cl
FormulaC26 H24 Cl2 N6 O4
Name(4~{S})-5-(5-chloranyl-1-methyl-2-oxidanylidene-pyridin-3-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one
ChEMBLCHEMBL3653256
DrugBankDB16331
ZINC
PDB chain5oc8 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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PDB5oc8 Dose and Schedule Determine Distinct Molecular Mechanisms Underlying the Efficacy of the p53-MDM2 Inhibitor HDM201.
Resolution1.56 Å
Binding residue
(original residue number in PDB)		L54 G58 I61 M62 Y67 Q72 F86 V93 H96 I99 Y100
Binding residue
(residue number reindexed from 1)		L36 G40 I43 M44 Y49 Q54 F68 V75 H78 I81 Y82
Annotation score1
Binding affinityBindingDB: IC50=0.23nM,Ki=0.210000nM
Enzymatic activity
Enzyme Commision number 2.3.2.27: RING-type E3 ubiquitin transferase.
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:5oc8, PDBe:5oc8, PDBj:5oc8
PDBsum5oc8
PubMed30135191
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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