Structure of PDB 4jv9 Chain A Binding Site BS01

Receptor Information
>4jv9 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]
TLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIV
YCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV
Ligand information
Ligand ID1MO
InChIInChI=1S/C24H21Cl2NO2/c1-27-22(17-7-11-19(25)12-8-17)23(18-9-13-20(26)14-10-18)29-21(24(27)28)15-16-5-3-2-4-6-16/h2-14,21-23H,15H2,1H3/t21-,22+,23-/m0/s1
InChIKeyNFFXQTHZDQEVMP-ZRBLBEILSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN1C(C(OC(C1=O)Cc2ccccc2)c3ccc(cc3)Cl)c4ccc(cc4)Cl
ACDLabs 12.01Clc1ccc(cc1)C3OC(C(=O)N(C3c2ccc(Cl)cc2)C)Cc4ccccc4
CACTVS 3.370CN1[C@@H]([C@@H](O[C@@H](Cc2ccccc2)C1=O)c3ccc(Cl)cc3)c4ccc(Cl)cc4
OpenEye OEToolkits 1.7.6CN1[C@@H]([C@@H](O[C@H](C1=O)Cc2ccccc2)c3ccc(cc3)Cl)c4ccc(cc4)Cl
CACTVS 3.370CN1[CH]([CH](O[CH](Cc2ccccc2)C1=O)c3ccc(Cl)cc3)c4ccc(Cl)cc4
FormulaC24 H21 Cl2 N O2
Name(2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmorpholin-3-one
ChEMBLCHEMBL2347401
DrugBank
ZINCZINC000095602510
PDB chain4jv9 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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PDB4jv9 Rational Design and Binding Mode Duality of MDM2-p53 Inhibitors.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L54 F55 G58 Q59 I61 M62 V93 I99
Binding residue
(residue number reindexed from 1)		L29 F30 G33 Q34 I36 M37 V68 I74
Annotation score1
Binding affinityMOAD: ic50=1.8uM
PDBbind-CN: -logKd/Ki=5.74,IC50=1.8uM
BindingDB: IC50=1800nM
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:4jv9, PDBe:4jv9, PDBj:4jv9
PDBsum4jv9
PubMed23597064
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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