Structure of PDB 4jwr Chain C Binding Site BS01

Receptor Information
>4jwr Chain C (length=88) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYD
HIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV
Ligand information
Ligand ID1MY
InChIInChI=1S/C22H23Cl2NO5/c1-2-17(12-26)25-20(13-6-8-15(23)9-7-13)21(14-4-3-5-16(24)10-14)30-18(22(25)29)11-19(27)28/h3-10,17-18,20-21,26H,2,11-12H2,1H3,(H,27,28)/t17-,18-,20+,21-/m0/s1
InChIKeyGOJFTLJDUNFYCJ-MMKMLUHNSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC[C@@H](CO)N1[C@@H]([C@@H](O[C@@H](CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3
OpenEye OEToolkits 1.7.6CCC(CO)N1C(C(OC(C1=O)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl
CACTVS 3.370CC[CH](CO)N1[CH]([CH](O[CH](CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3
OpenEye OEToolkits 1.7.6CC[C@@H](CO)N1[C@@H]([C@@H](O[C@H](C1=O)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl
ACDLabs 12.01Clc1cccc(c1)C3OC(C(=O)N(C3c2ccc(Cl)cc2)C(CC)CO)CC(=O)O
FormulaC22 H23 Cl2 N O5
Name{(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-hydroxybutan-2-yl]-3-oxomorpholin-2-yl}acetic acid
ChEMBLCHEMBL2347393
DrugBank
ZINCZINC000095605306
PDB chain4jwr Chain C Residue 201 [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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PDB4jwr Rational Design and Binding Mode Duality of MDM2-p53 Inhibitors.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		L54 H96 I99
Binding residue
(residue number reindexed from 1)		L36 H74 I77
Annotation score1
Binding affinityMOAD: ic50=0.61uM
BindingDB: IC50=610nM
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:4jwr, PDBe:4jwr, PDBj:4jwr
PDBsum4jwr
PubMed23597064
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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