Structure of PDB 3lbj Chain E Binding Site BS01

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 1 [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)		M53 L56 G57 I60 M61 Y66 Q71 V92 L98
Binding residue
(residue number reindexed from 1)		M29 L32 G33 I36 M37 Y42 Q47 V68 L74
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

View graph for
Biological Process
View graph for
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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