Structure of PDB 2n0u Chain A Binding Site BS01

Receptor Information
>2n0u 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 ID48M
InChIInChI=1S/C30H27Cl2N5O3/c1-18(2)40-25-14-19(16-33)6-11-24(25)29-35-27(21-4-3-5-23(32)15-21)28(20-7-9-22(31)10-8-20)37(29)30(39)36-13-12-34-26(38)17-36/h3-11,14-15,18,27-28H,12-13,17H2,1-2H3,(H,34,38)/t27-,28+/m0/s1
InChIKeyVRTRTFOMZBUCBE-WUFINQPMSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)Oc1cc(ccc1C2=N[CH]([CH](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5cccc(Cl)c5)C#N
CACTVS 3.385CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5cccc(Cl)c5)C#N
OpenEye OEToolkits 1.7.6CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(cc4)Cl)c5cccc(c5)Cl)C#N
OpenEye OEToolkits 1.7.6CC(C)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNC(=O)C3)c4ccc(cc4)Cl)c5cccc(c5)Cl)C#N
FormulaC30 H27 Cl2 N5 O3
Name4-[(4S,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-1-(3-oxidanylidenepiperazin-1-yl)carbonyl-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxy-benzenecarbonitrile
ChEMBL
DrugBank
ZINCZINC000263621141
PDB chain2n0u Chain A Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2n0u Monitoring Ligand-Induced Protein Ordering in Drug Discovery.
ResolutionN/A
Binding residue
(original residue number in PDB)		M53 G57 I60 Q71 H72 F90 V92 L98
Binding residue
(residue number reindexed from 1)		M31 G35 I38 Q49 H50 F68 V70 L76
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.22,Kd=0.6uM
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:2n0u, PDBe:2n0u, PDBj:2n0u
PDBsum2n0u
PubMed26812210
UniProtO15151|MDM4_HUMAN Protein Mdm4 (Gene Name=MDM4)

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