Structure of PDB 4qoc Chain A Binding Site BS01

Receptor Information
>4qoc 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 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 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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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)		L54 G58 I61 M62 Y67 V93 K94 H96 I99 Y100
Binding residue
(residue number reindexed from 1)		L36 G40 I43 M44 Y49 V75 K76 H78 I81 Y82
Annotation score1
Binding affinityMOAD: ic50=0.12nM
PDBbind-CN: -logKd/Ki=9.92,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

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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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