Structure of PDB 4ogn Chain A Binding Site BS01

Receptor Information
>4ogn Chain A (length=100) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DGAVTTSQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQY
IMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV
Ligand information
Ligand ID2U5
InChIInChI=1S/C34H38Cl2N2O5S/c1-33(2,3)44(42,43)20-29(21-8-9-21)38-30(22-10-13-25(35)14-11-22)28(23-6-5-7-26(36)16-23)18-34(4,32(38)41)17-27-15-12-24(19-37-27)31(39)40/h5-7,10-16,19,21,28-30H,8-9,17-18,20H2,1-4H3,(H,39,40)/t28-,29-,30-,34+/m1/s1
InChIKeyPNBIDSMJDDJULQ-JCUDBWTNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1(CC(C(N(C1=O)C(CS(=O)(=O)C(C)(C)C)C2CC2)c3ccc(cc3)Cl)c4cccc(c4)Cl)Cc5ccc(cn5)C(=O)O
CACTVS 3.385CC(C)(C)[S](=O)(=O)C[C@H](C1CC1)N2[C@@H]([C@H](C[C@](C)(Cc3ccc(cn3)C(O)=O)C2=O)c4cccc(Cl)c4)c5ccc(Cl)cc5
OpenEye OEToolkits 1.7.6C[C@@]1(C[C@@H]([C@H](N(C1=O)[C@H](CS(=O)(=O)C(C)(C)C)C2CC2)c3ccc(cc3)Cl)c4cccc(c4)Cl)Cc5ccc(cn5)C(=O)O
CACTVS 3.385CC(C)(C)[S](=O)(=O)C[CH](C1CC1)N2[CH]([CH](C[C](C)(Cc3ccc(cn3)C(O)=O)C2=O)c4cccc(Cl)c4)c5ccc(Cl)cc5
ACDLabs 12.01O=C(O)c1ccc(nc1)CC5(C(=O)N(C(CS(=O)(=O)C(C)(C)C)C2CC2)C(c3ccc(Cl)cc3)C(c4cccc(Cl)c4)C5)C
FormulaC34 H38 Cl2 N2 O5 S
Name6-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl}pyridine-3-carboxylic acid
ChEMBLCHEMBL3236356
DrugBank
ZINCZINC000098208287
PDB chain4ogn Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4ogn Novel Inhibitors of the MDM2-p53 Interaction Featuring Hydrogen Bond Acceptors as Carboxylic Acid Isosteres.
Resolution1.377 Å
Binding residue
(original residue number in PDB)		V14 T15 T16 L54 I61 Y67 V93 K94 H96 I99
Binding residue
(residue number reindexed from 1)		V4 T5 T6 L44 I51 Y57 V83 K84 H86 I89
Annotation score1
Binding affinityMOAD: ic50=0.1nM
PDBbind-CN: -logKd/Ki=10.00,IC50=0.1nM
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
View graph for
Cellular Component
External links
PDB RCSB:4ogn, PDBe:4ogn, PDBj:4ogn
PDBsum4ogn
PubMed24601644
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

[Back to BioLiP]