Structure of PDB 4qoc Chain G Binding Site BS02

Receptor Information
>4qoc Chain G (length=94) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLY
DEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVN
Ligand information
Ligand ID35T
InChIInChI=1S/C29H34Cl2N2O5S/c1-29(17-26(34)35)16-24(21-5-4-6-23(31)15-21)27(20-9-11-22(30)12-10-20)33(28(29)36)25(19-7-8-19)18-39(37,38)32-13-2-3-14-32/h4-6,9-12,15,19,24-25,27H,2-3,7-8,13-14,16-18H2,1H3,(H,34,35)/t24-,25-,27-,29-/m1/s1
InChIKeyJHVUPAFRBHMUAB-GCMXZSHTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@@]1(C[C@@H]([C@H](N(C1=O)[C@H](CS(=O)(=O)N2CCCC2)C3CC3)c4ccc(cc4)Cl)c5cccc(c5)Cl)CC(=O)O
CACTVS 3.385C[C]1(C[CH]([CH](N([CH](C[S](=O)(=O)N2CCCC2)C3CC3)C1=O)c4ccc(Cl)cc4)c5cccc(Cl)c5)CC(O)=O
CACTVS 3.385C[C@@]1(C[C@@H]([C@H](N([C@H](C[S](=O)(=O)N2CCCC2)C3CC3)C1=O)c4ccc(Cl)cc4)c5cccc(Cl)c5)CC(O)=O
ACDLabs 12.01O=S(=O)(N1CCCC1)CC(N4C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C4c3ccc(Cl)cc3)C5CC5
OpenEye OEToolkits 1.7.6CC1(CC(C(N(C1=O)C(CS(=O)(=O)N2CCCC2)C3CC3)c4ccc(cc4)Cl)c5cccc(c5)Cl)CC(=O)O
FormulaC29 H34 Cl2 N2 O5 S
Name{(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(pyrrolidin-1-ylsulfonyl)ethyl]-3-methyl-2-oxopiperidin-3-yl}acetic acid
ChEMBLCHEMBL3125521
DrugBank
ZINCZINC000103243835
PDB chain4qoc Chain G Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4qoc Optimization beyond AMG 232: discovery and SAR of sulfonamides on a piperidinone scaffold as potent inhibitors of the MDM2-p53 protein-protein interaction.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		I61 Y67 V93 K94 H96 I99
Binding residue
(residue number reindexed from 1)		I44 Y50 V76 K77 H79 I82
Annotation score1
Binding affinityMOAD: ic50=0.12nM
BindingDB: IC50=0.100000nM
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
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Cellular Component
External links
PDB RCSB:4qoc, PDBe:4qoc, PDBj:4qoc
PDBsum4qoc
PubMed25042256
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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