Structure of PDB 4oq3 Chain A Binding Site BS01

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 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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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)		L54 G58 I61 F91 V93 H96 I99
Binding residue
(residue number reindexed from 1)		L37 G41 I44 F74 V76 H79 I82
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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