Structure of PDB 7c44 Chain A Binding Site BS01

Receptor Information
>7c44 Chain A (length=96) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLENLYFQGSQINQVRPKLPLLKILHAAGAQGEMFTVKEVMHYLGQYIMV
KQLYDQQEQHMVYCGGDLLGELLGRQSFSVKDPSPLYDMLRKNLVT
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 chain7c44 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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PDB7c44 Crystal structure of the p53-binding domain of human MdmX protein in complex with Nutlin3a
Resolution1.65 Å
Binding residue
(original residue number in PDB)		M52 G56 I59 M60 Q70 V91 L97
Binding residue
(residue number reindexed from 1)		M41 G45 I48 M49 Q59 V80 L86
Annotation score1
Binding affinityBindingDB: IC50=>10000nM
Enzymatic activity
Enzyme Commision number ?
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
View graph for
Cellular Component
External links
PDB RCSB:7c44, PDBe:7c44, PDBj:7c44
PDBsum7c44
PubMed
UniProtO15151|MDM4_HUMAN Protein Mdm4 (Gene Name=MDM4)

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