Structure of PDB 4ogt Chain A Binding Site BS01

Receptor Information
>4ogt Chain A (length=99) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAVTTSQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYI
MTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV
Ligand information
Ligand ID2U6
InChIInChI=1S/C33H36Cl2N2O6S/c1-32(2,3)44(41,42)19-27(20-8-9-20)37-28(21-10-13-24(34)14-11-21)29(22-6-5-7-25(35)16-22)43-33(4,31(37)40)17-26-15-12-23(18-36-26)30(38)39/h5-7,10-16,18,20,27-29H,8-9,17,19H2,1-4H3,(H,38,39)/t27-,28-,29-,33-/m1/s1
InChIKeyOTQRFDJHHZHHNT-OZLMZZSTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@]1(C(=O)N([C@@H]([C@H](O1)c2cccc(c2)Cl)c3ccc(cc3)Cl)[C@H](CS(=O)(=O)C(C)(C)C)C4CC4)Cc5ccc(cn5)C(=O)O
ACDLabs 12.01O=C(O)c1ccc(nc1)CC3(OC(c2cc(Cl)ccc2)C(N(C3=O)C(C4CC4)CS(=O)(=O)C(C)(C)C)c5ccc(Cl)cc5)C
OpenEye OEToolkits 1.7.6CC1(C(=O)N(C(C(O1)c2cccc(c2)Cl)c3ccc(cc3)Cl)C(CS(=O)(=O)C(C)(C)C)C4CC4)Cc5ccc(cn5)C(=O)O
CACTVS 3.385CC(C)(C)[S](=O)(=O)C[C@H](C1CC1)N2[C@@H]([C@H](O[C@](C)(Cc3ccc(cn3)C(O)=O)C2=O)c4cccc(Cl)c4)c5ccc(Cl)cc5
CACTVS 3.385CC(C)(C)[S](=O)(=O)C[CH](C1CC1)N2[CH]([CH](O[C](C)(Cc3ccc(cn3)C(O)=O)C2=O)c4cccc(Cl)c4)c5ccc(Cl)cc5
FormulaC33 H36 Cl2 N2 O6 S
Name6-{[(2R,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl}pyridine-3-carboxylic acid
ChEMBLCHEMBL3233049
DrugBank
ZINCZINC000098208288
PDB chain4ogt 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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PDB4ogt Novel Inhibitors of the MDM2-p53 Interaction Featuring Hydrogen Bond Acceptors as Carboxylic Acid Isosteres.
Resolution1.5361 Å
Binding residue
(original residue number in PDB)		T16 L54 I61 M62 V93 K94 H96 I99 Y100
Binding residue
(residue number reindexed from 1)		T5 L43 I50 M51 V82 K83 H85 I88 Y89
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
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Cellular Component
External links
PDB RCSB:4ogt, PDBe:4ogt, PDBj:4ogt
PDBsum4ogt
PubMed24601644
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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