Structure of PDB 4ere Chain B Binding Site BS01

Receptor Information
>4ere Chain B (length=90) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRL
YHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVN
Ligand information
Ligand ID0R2
InChIInChI=1S/C27H31Cl2NO5/c1-5-22(26(34)35-27(2,3)4)30-24(16-9-11-19(28)12-10-16)21(17-7-6-8-20(29)13-17)14-18(25(30)33)15-23(31)32/h6-13,18,21-22,24H,5,14-15H2,1-4H3,(H,31,32)/t18-,21-,22+,24-/m1/s1
InChIKeyZEMLYWMOSZRCQL-UWSZBUKDSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC[CH](N1[CH]([CH](C[CH](CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3)C(=O)OC(C)(C)C
OpenEye OEToolkits 1.7.6CCC(C(=O)OC(C)(C)C)N1C(C(CC(C1=O)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl
ACDLabs 12.01O=C(OC(C)(C)C)C(N3C(=O)C(CC(c1cccc(Cl)c1)C3c2ccc(Cl)cc2)CC(=O)O)CC
OpenEye OEToolkits 1.7.6CC[C@@H](C(=O)OC(C)(C)C)N1[C@@H]([C@H](C[C@@H](C1=O)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl
CACTVS 3.370CC[C@H](N1[C@@H]([C@H](C[C@H](CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3)C(=O)OC(C)(C)C
FormulaC27 H31 Cl2 N O5
Name[(3R,5R,6S)-1-[(2S)-1-tert-butoxy-1-oxobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxopiperidin-3-yl]acetic acid
ChEMBLCHEMBL2177187
DrugBank
ZINCZINC000095574639
PDB chain4ere Chain B 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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PDB4ere Structure-based design of novel inhibitors of the MDM2-p53 interaction.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		K51 L54 I61 V93 K94 H96 Y100
Binding residue
(residue number reindexed from 1)		K35 L38 I45 V72 K73 H75 Y79
Annotation score1
Binding affinityMOAD: ic50=4.2nM
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:4ere, PDBe:4ere, PDBj:4ere
PDBsum4ere
PubMed22524527
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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