Structure of PDB 4oq3 Chain A Binding Site BS02

Receptor Information
>4oq3 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]
QIPASEQETLVRPKPELLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLY
DEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV
Ligand information
Ligand ID2V8
InChIInChI=1S/C24H18Cl2N2O2/c1-14-5-3-7-17(11-14)23-27-21(24(29)30)22(16-6-4-8-18(25)12-16)28(23)20-13-19(26)10-9-15(20)2/h3-13H,1-2H3,(H,29,30)
InChIKeyUYJZPBBJELZWKZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cccc(c1)c2nc(c(n2c3cc(ccc3C)Cl)c4cccc(c4)Cl)C(=O)O
CACTVS 3.385Cc1cccc(c1)c2nc(C(O)=O)c(n2c3cc(Cl)ccc3C)c4cccc(Cl)c4
ACDLabs 12.01Clc4cccc(c3c(nc(c1cccc(c1)C)n3c2c(ccc(Cl)c2)C)C(=O)O)c4
FormulaC24 H18 Cl2 N2 O2
Name1-(5-chloro-2-methylphenyl)-5-(3-chlorophenyl)-2-(3-methylphenyl)-1H-imidazole-4-carboxylic acid
ChEMBLCHEMBL3260812
DrugBank
ZINCZINC000098208312
PDB chain4oq3 Chain C Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4oq3 Tetra-substituted imidazoles as a new class of inhibitors of the p53-MDM2 interaction.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y76 P89
Binding residue
(residue number reindexed from 1)		Y59 P72
Annotation score1
Binding affinityMOAD: ic50=0.008uM
PDBbind-CN: -logKd/Ki=8.10,IC50=8nM
BindingDB: IC50=8.0nM
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

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Biological Process
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Cellular Component
External links
PDB RCSB:4oq3, PDBe:4oq3, PDBj:4oq3
PDBsum4oq3
PubMed24704029
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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