Structure of PDB 8hdg Chain D Binding Site BS01

Receptor Information
>8hdg Chain D (length=98) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QDLENLYFQGSQINQVRPKLPLLKILHAAGAQGEMFTVKEVMHYLGQYIM
VKQLYDQQEQHMVYCGGDLLGELLGRQSFSVKDPSPLYDMLRKNLVTL
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 chain8hdg Chain D Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8hdg Small peptide enhances the binding of nutline-3a to MdmX
Resolution1.73 Å
Binding residue
(original residue number in PDB)		M53 G57 I60 M61 Q71 V92 L98
Binding residue
(residue number reindexed from 1)		M42 G46 I49 M50 Q60 V81 L87
Annotation score1
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
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Cellular Component
External links
PDB RCSB:8hdg, PDBe:8hdg, PDBj:8hdg
PDBsum8hdg
PubMed
UniProtO15151|MDM4_HUMAN Protein Mdm4 (Gene Name=MDM4)

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