Structure of PDB 2n14 Chain A Binding Site BS01

Receptor Information
>2n14 Chain A (length=89) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QINQVRPKLPLLKILHAAGAQGEMFTVKEVMHYLGQYIMVKQLYDQQEQH
MVYCGGDLLGELLGRQSFSVKDPSPLYDMLRKNLVTLAT
Ligand information
Ligand ID49H
InChIInChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)11-12-24(25)29-34-27(20-5-4-6-22(32)15-20)28(19-7-9-21(31)10-8-19)36(29)30(38)35-14-13-33-26(37)17-35/h4-12,15-16,18,27-28H,13-14,17H2,1-3H3,(H,33,37)/t27-,28+/m0/s1
InChIKeyWCJXJRYBDXHZRN-WUFINQPMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNC(=O)C3)c4ccc(cc4)Cl)c5cccc(c5)Cl)OC
CACTVS 3.385COc1ccc(c(OC(C)C)c1)C2=N[CH]([CH](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5cccc(Cl)c5
CACTVS 3.385COc1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5cccc(Cl)c5
ACDLabs 12.01N4=C(c1ccc(cc1OC(C)C)OC)N(C(N2CCNC(=O)C2)=O)C(c3ccc(cc3)Cl)C4c5cc(ccc5)Cl
OpenEye OEToolkits 1.7.6CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(cc4)Cl)c5cccc(c5)Cl)OC
FormulaC30 H30 Cl2 N4 O4
Name4-({(4S,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one
ChEMBL
DrugBank
ZINCZINC000114813735
PDB chain2n14 Chain A Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2n14 Monitoring Ligand-Induced Protein Ordering in Drug Discovery.
ResolutionN/A
Binding residue
(original residue number in PDB)		M53 L56 G57 I60 M61 Q71 H72 V92
Binding residue
(residue number reindexed from 1)		M31 L34 G35 I38 M39 Q49 H50 V70
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.33,Kd=4.7uM
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

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2n14, PDBe:2n14, PDBj:2n14
PDBsum2n14
PubMed26812210
UniProtO15151|MDM4_HUMAN Protein Mdm4 (Gene Name=MDM4)

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