Structure of PDB 4erf Chain A Binding Site BS01

Receptor Information
>4erf Chain A (length=92) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYD
EKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV
Ligand information
Ligand ID0R3
InChIInChI=1S/C25H29Cl2NO4/c1-4-21(15(2)29)28-23(16-8-10-18(26)11-9-16)20(17-6-5-7-19(27)12-17)13-25(3,24(28)32)14-22(30)31/h5-12,15,20-21,23,29H,4,13-14H2,1-3H3,(H,30,31)/t15-,20+,21-,23+,25+/m0/s1
InChIKeyYUALYRLIFVPOHL-VPLUBSIMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC[C@@H]([C@H](C)O)N1[C@@H]([C@H](C[C@](C1=O)(C)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl
OpenEye OEToolkits 1.7.6CCC(C(C)O)N1C(C(CC(C1=O)(C)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl
CACTVS 3.370CC[C@@H]([C@H](C)O)N1[C@@H]([C@H](C[C@](C)(CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3
ACDLabs 12.01O=C(O)CC3(C(=O)N(C(C(O)C)CC)C(c1ccc(Cl)cc1)C(c2cccc(Cl)c2)C3)C
CACTVS 3.370CC[CH]([CH](C)O)N1[CH]([CH](C[C](C)(CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3
FormulaC25 H29 Cl2 N O4
Name{(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S,3S)-2-hydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl}acetic acid
ChEMBLCHEMBL2059435
DrugBank
ZINC
PDB chain4erf 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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PDB4erf Structure-based design of novel inhibitors of the MDM2-p53 interaction.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L54 I61 Y67 V93 K94 H96 I99 Y100
Binding residue
(residue number reindexed from 1)		L36 I43 Y49 V75 K76 H78 I81 Y82
Annotation score1
Binding affinityMOAD: Kd=0.4nM
PDBbind-CN: -logKd/Ki=9.40,Kd=0.4nM
BindingDB: Kd=0.4nM,IC50=4.1nM
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:4erf, PDBe:4erf, PDBj:4erf
PDBsum4erf
PubMed22524527
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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