Structure of PDB 4ere Chain A Binding Site BS01

Receptor Information
>4ere 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]
SEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYHIVY
CSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVN
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 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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PDB4ere Structure-based design of novel inhibitors of the MDM2-p53 interaction.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		L54 I61 V93 K94 H96 I99
Binding residue
(residue number reindexed from 1)		L33 I40 V67 K68 H70 I73
Annotation score1
Binding affinityMOAD: ic50=4.2nM
PDBbind-CN: -logKd/Ki=8.38,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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