Structure of PDB 3lbj Chain E Binding Site BS02

Receptor Information
>3lbj Chain E (length=83) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQVRPKLPLLKILHAAGAQGEMFTVKEVMHYLGQYIMVKQLYDQQEQHMV
YCGGDLLGELLGRQSFSVKDPSPLYDMLRKNLV
Ligand information
Ligand IDWW8
InChIInChI=1S/C35H38Cl2N6O/c1-40(2)17-7-18-41(3)28-16-19-42(22-28)35(44)33-31(29-15-14-27(37)20-30(29)39-33)34-32(25-8-5-4-6-9-25)38-23-43(34)21-24-10-12-26(36)13-11-24/h4-6,8-15,20,23,28,39H,7,16-19,21-22H2,1-3H3/t28-/m0/s1
InChIKeyLWWQYOWAPGRPRH-NDEPHWFRSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CN(C)CCCN(C)[CH]1CCN(C1)C(=O)c2[nH]c3cc(Cl)ccc3c2c4n(Cc5ccc(Cl)cc5)cnc4c6ccccc6
OpenEye OEToolkits 1.7.0CN(C)CCCN(C)C1CCN(C1)C(=O)c2c(c3ccc(cc3[nH]2)Cl)c4c(ncn4Cc5ccc(cc5)Cl)c6ccccc6
OpenEye OEToolkits 1.7.0C[N@@](CCCN(C)C)[C@H]1CCN(C1)C(=O)c2c(c3ccc(cc3[nH]2)Cl)c4c(ncn4Cc5ccc(cc5)Cl)c6ccccc6
CACTVS 3.352CN(C)CCCN(C)[C@H]1CCN(C1)C(=O)c2[nH]c3cc(Cl)ccc3c2c4n(Cc5ccc(Cl)cc5)cnc4c6ccccc6
FormulaC35 H38 Cl2 N6 O
NameN-[(3S)-1-({6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-1H-indol-2-yl}carbonyl)pyrrolidin-3-yl]-N,N',N'-trimethylpropane-1,3-diamine
ChEMBLCHEMBL1236726
DrugBank
ZINCZINC000043199963
PDB chain3lbj Chain E Residue 112 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3lbj Structures of low molecular weight inhibitors bound to MDMX and MDM2 reveal new approaches for p53-MDMX/MDM2 antagonist drug discovery
Resolution1.5 Å
Binding residue
(original residue number in PDB)		V27 V49 Y99 R103
Binding residue
(residue number reindexed from 1)		V3 V25 Y75 R79
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.96,Ki=11uM
BindingDB: EC50=20000nM
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:3lbj, PDBe:3lbj, PDBj:3lbj
PDBsum3lbj
PubMed20237429
UniProtO15151|MDM4_HUMAN Protein Mdm4 (Gene Name=MDM4)

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