Structure of PDB 2n06 Chain A Binding Site BS01

Receptor Information
>2n06 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 ID44Z
InChIInChI=1S/C31H33ClN4O5/c1-19(2)41-26-17-24(40-4)12-13-25(26)30-34-28(21-6-5-7-23(16-21)39-3)29(20-8-10-22(32)11-9-20)36(30)31(38)35-15-14-33-27(37)18-35/h5-13,16-17,19,28-29H,14-15,18H2,1-4H3,(H,33,37)/t28-,29+/m0/s1
InChIKeyRVUCVIDTWCLQNQ-URLMMPGGSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cccc(c1)[CH]2N=C(N([CH]2c3ccc(Cl)cc3)C(=O)N4CCNC(=O)C4)c5ccc(OC)cc5OC(C)C
OpenEye OEToolkits 1.7.6CC(C)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNC(=O)C3)c4ccc(cc4)Cl)c5cccc(c5)OC)OC
OpenEye OEToolkits 1.7.6CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(cc4)Cl)c5cccc(c5)OC)OC
CACTVS 3.385COc1cccc(c1)[C@@H]2N=C(N([C@@H]2c3ccc(Cl)cc3)C(=O)N4CCNC(=O)C4)c5ccc(OC)cc5OC(C)C
FormulaC31 H33 Cl N4 O5
Name4-[[(4S,5R)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]piperazin-2-one
ChEMBL
DrugBank
ZINCZINC000263621001
PDB chain2n06 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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PDB2n06 Monitoring Ligand-Induced Protein Ordering in Drug Discovery.
ResolutionN/A
Binding residue
(original residue number in PDB)		M53 L56 I60 Q71 H72 V92 L98 L102
Binding residue
(residue number reindexed from 1)		M31 L34 I38 Q49 H50 V70 L76 L80
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.92,Kd=12.0uM
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:2n06, PDBe:2n06, PDBj:2n06
PDBsum2n06
PubMed26812210
UniProtO15151|MDM4_HUMAN Protein Mdm4 (Gene Name=MDM4)

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