Structure of PDB 4qo4 Chain A Binding Site BS01

Receptor Information
>4qo4 Chain A (length=89) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLY
DHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV
Ligand information
Ligand ID35S
InChIInChI=1S/C31H32Cl2N2O3/c1-3-27(26-9-5-8-25(34-26)19-10-11-19)35-29(20-12-14-22(32)15-13-20)24(21-6-4-7-23(33)16-21)17-31(2,30(35)38)18-28(36)37/h4-9,12-16,19,24,27,29H,3,10-11,17-18H2,1-2H3,(H,36,37)/t24-,27+,29-,31-/m1/s1
InChIKeyQHQNRLZCHQCYRC-IEPITWRRSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)CC5(C(=O)N(C(c1nc(ccc1)C2CC2)CC)C(c3ccc(Cl)cc3)C(c4cccc(Cl)c4)C5)C
OpenEye OEToolkits 1.7.6CCC(c1cccc(n1)C2CC2)N3C(C(CC(C3=O)(C)CC(=O)O)c4cccc(c4)Cl)c5ccc(cc5)Cl
OpenEye OEToolkits 1.7.6CC[C@@H](c1cccc(n1)C2CC2)N3[C@@H]([C@H](C[C@](C3=O)(C)CC(=O)O)c4cccc(c4)Cl)c5ccc(cc5)Cl
CACTVS 3.385CC[CH](N1[CH]([CH](C[C](C)(CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3)c4cccc(n4)C5CC5
CACTVS 3.385CC[C@H](N1[C@@H]([C@H](C[C@](C)(CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3)c4cccc(n4)C5CC5
FormulaC31 H32 Cl2 N2 O3
Name{(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-(6-cyclopropylpyridin-2-yl)propyl]-3-methyl-2-oxopiperidin-3-yl}acetic acid
ChEMBLCHEMBL3329614
DrugBank
ZINCZINC000098208393
PDB chain4qo4 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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PDB4qo4 Discovery of Potent and Simplified Piperidinone-Based Inhibitors of the MDM2-p53 Interaction.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L54 F55 G58 I61 M62 F86 V93 K94 H96 I99 Y100
Binding residue
(residue number reindexed from 1)		L37 F38 G41 I44 M45 F65 V72 K73 H75 I78 Y79
Annotation score1
Binding affinityMOAD: ic50=0.005uM
PDBbind-CN: -logKd/Ki=8.30,IC50=5nM
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:4qo4, PDBe:4qo4, PDBj:4qo4
PDBsum4qo4
PubMed25147610
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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