Structure of PDB 4j3e Chain A Binding Site BS01

Receptor Information
>4j3e 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 IDNUT
InChIInChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m0/s1
InChIKeyBDUHCSBCVGXTJM-WUFINQPMSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1ccc(c(OC(C)C)c1)C2=N[CH]([CH](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5ccc(Cl)cc5
ACDLabs 12.01O=C5NCCN(C(=O)N3C(=NC(c1ccc(Cl)cc1)C3c2ccc(Cl)cc2)c4ccc(OC)cc4OC(C)C)C5
OpenEye OEToolkits 1.7.6CC(C)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNC(=O)C3)c4ccc(cc4)Cl)c5ccc(cc5)Cl)OC
CACTVS 3.370COc1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5ccc(Cl)cc5
OpenEye OEToolkits 1.7.6CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(cc4)Cl)c5ccc(cc5)Cl)OC
FormulaC30 H30 Cl2 N4 O4
Name4-({(4S,5R)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one;
Nutlin 3a
ChEMBLCHEMBL191334
DrugBankDB17039
ZINCZINC000016051336
PDB chain4j3e 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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PDB4j3e Discovery of RG7112: A Small-Molecule MDM2 Inhibitor in Clinical Development.
Resolution1.91 Å
Binding residue
(original residue number in PDB)		L50 L53 G54 I57 M58 F87 V89 H92 Y96
Binding residue
(residue number reindexed from 1)		L31 L34 G35 I38 M39 F68 V70 H73 Y77
Annotation score1
Binding affinityMOAD: ic50=0.088uM
PDBbind-CN: -logKd/Ki=7.06,IC50=0.088uM
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:4j3e, PDBe:4j3e, PDBj:4j3e
PDBsum4j3e
PubMed24900694
UniProtP56273|MDM2_XENLA E3 ubiquitin-protein ligase Mdm2 (Gene Name=mdm2)

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