Structure of PDB 4jvr Chain A Binding Site BS01

Receptor Information
>4jvr 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]
QIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLY
DHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV
Ligand information
Ligand ID1MT
InChIInChI=1S/C25H29Cl2FN4O2/c1-24(2,3)12-18-25(15-8-7-13(26)11-17(15)31-23(25)34)19(14-5-4-6-16(27)20(14)28)21(32-18)22(33)30-10-9-29/h4-8,11,18-19,21,32H,9-10,12,29H2,1-3H3,(H,30,33)(H,31,34)/t18-,19-,21+,25+/m0/s1
InChIKeyFNYZLFJBIYJBIK-MZFHRINRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C)CC1C2(c3ccc(cc3NC2=O)Cl)C(C(N1)C(=O)NCCN)c4cccc(c4F)Cl
CACTVS 3.370CC(C)(C)C[C@@H]1N[C@H]([C@H](c2cccc(Cl)c2F)[C@]13C(=O)Nc4cc(Cl)ccc34)C(=O)NCCN
OpenEye OEToolkits 1.7.6CC(C)(C)C[C@H]1[C@]2(c3ccc(cc3NC2=O)Cl)[C@H]([C@@H](N1)C(=O)NCCN)c4cccc(c4F)Cl
CACTVS 3.370CC(C)(C)C[CH]1N[CH]([CH](c2cccc(Cl)c2F)[C]13C(=O)Nc4cc(Cl)ccc34)C(=O)NCCN
ACDLabs 12.01Clc1cccc(c1F)C4C(C(=O)NCCN)NC(C24c3c(NC2=O)cc(Cl)cc3)CC(C)(C)C
FormulaC25 H29 Cl2 F N4 O2
Name(2'S,3R,4'S,5'R)-N-(2-aminoethyl)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide
ChEMBL
DrugBank
ZINCZINC000098207992
PDB chain4jvr Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jvr Rational Design and Binding Mode Duality of MDM2-p53 Inhibitors.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L54 L57 I61 M62 Y67 F86 F91 H96 I99 Y100
Binding residue
(residue number reindexed from 1)		L37 L40 I44 M45 Y50 F65 F70 H75 I78 Y79
Annotation score1
Binding affinityMOAD: ic50=9.4nM
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:4jvr, PDBe:4jvr, PDBj:4jvr
PDBsum4jvr
PubMed23597064
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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