Structure of PDB 3vbg Chain D Binding Site BS02

Receptor Information
>3vbg Chain D (length=85) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETLVRPKPELLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHI
VYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVV
Ligand information
Ligand ID03M
InChIInChI=1S/C20H14ClF2N3O2/c1-10-14(21)4-3-13-12(8-24-18(10)13)7-17-19(27)26(20(28)25-17)9-11-2-5-15(22)16(23)6-11/h2-8,24H,9H2,1H3,(H,25,28)/b17-7-
InChIKeyOEXMEVPQEPHTAQ-IDUWFGFVSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1ccc2c(c1C)ncc2/C=C3/C(=O)N(C(=O)N3)Cc4cc(F)c(F)cc4
OpenEye OEToolkits 1.7.2Cc1c(ccc2c1[nH]cc2C=C3C(=O)N(C(=O)N3)Cc4ccc(c(c4)F)F)Cl
CACTVS 3.370Cc1c(Cl)ccc2c(c[nH]c12)C=C3NC(=O)N(Cc4ccc(F)c(F)c4)C3=O
CACTVS 3.370Cc1c(Cl)ccc2c(c[nH]c12)\C=C3/NC(=O)N(Cc4ccc(F)c(F)c4)C3=O
OpenEye OEToolkits 1.7.2Cc1c(ccc2c1[nH]cc2/C=C\3/C(=O)N(C(=O)N3)Cc4ccc(c(c4)F)F)Cl
FormulaC20 H14 Cl F2 N3 O2
Name(5Z)-5-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-3-(3,4-difluorobenzyl)imidazolidine-2,4-dione
ChEMBLCHEMBL5267044
DrugBank
ZINCZINC000098207755
PDB chain3vbg Chain D Residue 1 [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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PDB3vbg Activation of the p53 pathway by small-molecule-induced MDM2 and MDMX dimerization.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		I61 M62 R65 Y67 Q72
Binding residue
(residue number reindexed from 1)		I37 M38 R41 Y43 Q48
Annotation score1
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

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3vbg, PDBe:3vbg, PDBj:3vbg
PDBsum3vbg
PubMed22745160
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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