Structure of PDB 4j74 Chain A Binding Site BS01

Receptor Information
>4j74 Chain A (length=86) Species: 8355 (Xenopus laevis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEKLVQPTPLLLSLLKSAGAQKETFTMKEVLYHLGQYIMAKQLYDEKQQH
IVHCSNDPLGELFGVQEFSVKEHRRIYAMISRNLVS
Ligand information
Ligand IDI18
InChIInChI=1S/C16H14Cl2N2/c1-10-19-15(11-2-6-13(17)7-3-11)16(20-10)12-4-8-14(18)9-5-12/h2-9,15-16H,1H3,(H,19,20)/t15-,16+
InChIKeyVLUCXJXOZXEFPA-IYBDPMFKSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC1=N[C@H]([C@H](N1)c2ccc(Cl)cc2)c3ccc(Cl)cc3
OpenEye OEToolkits 1.7.6CC1=N[C@H]([C@H](N1)c2ccc(cc2)Cl)c3ccc(cc3)Cl
CACTVS 3.370CC1=N[CH]([CH](N1)c2ccc(Cl)cc2)c3ccc(Cl)cc3
ACDLabs 12.01Clc1ccc(cc1)C3N=C(NC3c2ccc(Cl)cc2)C
OpenEye OEToolkits 1.7.6CC1=NC(C(N1)c2ccc(cc2)Cl)c3ccc(cc3)Cl
FormulaC16 H14 Cl2 N2
Name(4S,5R)-4,5-bis(4-chlorophenyl)-2-methyl-4,5-dihydro-1H-imidazole
ChEMBLCHEMBL2407608
DrugBank
ZINCZINC000095921067
PDB chain4j74 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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PDB4j74 Deconstruction of a nutlin: dissecting the binding determinants of a potent protein-protein interaction inhibitor.
Resolution1.2 Å
Binding residue
(original residue number in PDB)		L50 I57 V89 H92 I95 Y96
Binding residue
(residue number reindexed from 1)		L31 I38 V70 H73 I76 Y77
Annotation score1
Binding affinityMOAD: Kd=26uM
PDBbind-CN: -logKd/Ki=4.59,Kd=26uM
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:4j74, PDBe:4j74, PDBj:4j74
PDBsum4j74
PubMed24900726
UniProtP56273|MDM2_XENLA E3 ubiquitin-protein ligase Mdm2 (Gene Name=mdm2)

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