Structure of PDB 4oba Chain B Binding Site BS01

Receptor Information
>4oba Chain B (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 ID2TW
InChIInChI=1S/C27H31Cl2NO6S/c1-27(2,3)37(34,35)15-21(16-7-8-16)30-24(17-9-11-19(28)12-10-17)25(18-5-4-6-20(29)13-18)36-22(26(30)33)14-23(31)32/h4-6,9-13,16,21-22,24-25H,7-8,14-15H2,1-3H3,(H,31,32)/t21-,22-,24-,25-/m1/s1
InChIKeyZTMSSDQFJNEUNG-WMMXXEOUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C)S(=O)(=O)CC(C1CC1)N2C(C(OC(C2=O)CC(=O)O)c3cccc(c3)Cl)c4ccc(cc4)Cl
OpenEye OEToolkits 1.7.6CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N2[C@@H]([C@H](O[C@@H](C2=O)CC(=O)O)c3cccc(c3)Cl)c4ccc(cc4)Cl
CACTVS 3.385CC(C)(C)[S](=O)(=O)C[CH](C1CC1)N2[CH]([CH](O[CH](CC(O)=O)C2=O)c3cccc(Cl)c3)c4ccc(Cl)cc4
ACDLabs 12.01Clc1cccc(c1)C3OC(C(=O)N(C3c2ccc(Cl)cc2)C(C4CC4)CS(=O)(=O)C(C)(C)C)CC(=O)O
CACTVS 3.385CC(C)(C)[S](=O)(=O)C[C@H](C1CC1)N2[C@@H]([C@H](O[C@H](CC(O)=O)C2=O)c3cccc(Cl)c3)c4ccc(Cl)cc4
FormulaC27 H31 Cl2 N O6 S
Name[(2R,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
ChEMBLCHEMBL3233140
DrugBank
ZINC
PDB chain4oba Chain B Residue 501 [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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PDB4oba Selective and Potent Morpholinone Inhibitors of the MDM2-p53 Protein-Protein Interaction.
Resolution1.602 Å
Binding residue
(original residue number in PDB)		L54 G58 I61 M62 V93 H96 I99 Y100
Binding residue
(residue number reindexed from 1)		L36 G40 I43 M44 V71 H74 I77 Y78
Annotation score1
Binding affinityMOAD: ic50=0.4nM
BindingDB: IC50=0.400000nM
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:4oba, PDBe:4oba, PDBj:4oba
PDBsum4oba
PubMed24548297
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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