Structure of PDB 4jve Chain A Binding Site BS01

Receptor Information
>4jve Chain A (length=92) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLY
DEKQQHIVYCSNDLLGDLGVPSFSVKEHRKIYTMIYRNLVVV
Ligand information
Ligand ID1MQ
InChIInChI=1S/C28H24Cl2FNO4/c1-2-3-23(28(34)35)32-25(18-6-10-20(29)11-7-18)26(19-8-12-21(30)13-9-19)36-24(27(32)33)16-17-4-14-22(31)15-5-17/h2-15,23-26H,16H2,1H3,(H,34,35)/b3-2+/t23-,24+,25-,26+/m1/s1
InChIKeyKFJHASQDDHBQDA-GYEZOCHYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C\C=C\[C@@H](N1[C@@H]([C@@H](O[C@@H](Cc2ccc(F)cc2)C1=O)c3ccc(Cl)cc3)c4ccc(Cl)cc4)C(O)=O
OpenEye OEToolkits 1.7.6CC=CC(C(=O)O)N1C(C(OC(C1=O)Cc2ccc(cc2)F)c3ccc(cc3)Cl)c4ccc(cc4)Cl
ACDLabs 12.01Clc1ccc(cc1)C3OC(C(=O)N(C3c2ccc(Cl)cc2)C(/C=C/C)C(=O)O)Cc4ccc(F)cc4
OpenEye OEToolkits 1.7.6C/C=C/[C@H](C(=O)O)N1[C@@H]([C@@H](O[C@H](C1=O)Cc2ccc(cc2)F)c3ccc(cc3)Cl)c4ccc(cc4)Cl
CACTVS 3.370CC=C[CH](N1[CH]([CH](O[CH](Cc2ccc(F)cc2)C1=O)c3ccc(Cl)cc3)c4ccc(Cl)cc4)C(O)=O
FormulaC28 H24 Cl2 F N O4
Name(2R,3E)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(4-fluorobenzyl)-5-oxomorpholin-4-yl]pent-3-enoic acid
ChEMBL
DrugBank
ZINCZINC000098207991
PDB chain4jve 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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PDB4jve Rational Design and Binding Mode Duality of MDM2-p53 Inhibitors.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L54 F55 L57 G58 Q59 I61 M62 I99
Binding residue
(residue number reindexed from 1)		L37 F38 L40 G41 Q42 I44 M45 I81
Annotation score1
Binding affinityMOAD: ic50=0.086uM
PDBbind-CN: -logKd/Ki=7.07,IC50=0.086uM
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:4jve, PDBe:4jve, PDBj:4jve
PDBsum4jve
PubMed23597064
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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