Structure of PDB 3lbk Chain A Binding Site BS01

Receptor Information
>3lbk Chain A (length=85) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLVRPKPELLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIV
YCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV
Ligand information
Ligand IDK23
InChIInChI=1S/C25H17Cl2N3O2/c26-17-8-6-15(7-9-17)13-30-14-28-22(16-4-2-1-3-5-16)24(30)21-19-11-10-18(27)12-20(19)29-23(21)25(31)32/h1-12,14,29H,13H2,(H,31,32)
InChIKeyQZJRNGXHRQJBJH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)c2c(n(cn2)Cc3ccc(cc3)Cl)c4c5ccc(cc5[nH]c4C(=O)O)Cl
CACTVS 3.352OC(=O)c1[nH]c2cc(Cl)ccc2c1c3n(Cc4ccc(Cl)cc4)cnc3c5ccccc5
FormulaC25 H17 Cl2 N3 O2
Name6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-1H-indole-2-carboxylic acid
ChEMBLCHEMBL1233798
DrugBank
ZINCZINC000044460259
PDB chain3lbk Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3lbk Structures of low molecular weight inhibitors bound to MDMX and MDM2 reveal new approaches for p53-MDMX/MDM2 antagonist drug discovery
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L54 L57 G58 I61 M62 F86 V93 H96 I99 Y100
Binding residue
(residue number reindexed from 1)		L29 L32 G33 I36 M37 F61 V68 H71 I74 Y75
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.04,Ki=916nM
BindingDB: Ki=920nM
Enzymatic activity
Enzyme Commision number 2.3.2.27: RING-type E3 ubiquitin transferase.
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:3lbk, PDBe:3lbk, PDBj:3lbk
PDBsum3lbk
PubMed20237429
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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