Structure of PDB 4odf Chain A Binding Site BS01

Receptor Information
>4odf 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 ID2U1
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-LNHQPZRBSA-N
SMILES
SoftwareSMILES
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
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 1.7.6C[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
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[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-{[(2S,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
ChEMBLCHEMBL3236665
DrugBank
ZINCZINC000098208283
PDB chain4odf 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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PDB4odf Novel Inhibitors of the MDM2-p53 Interaction Featuring Hydrogen Bond Acceptors as Carboxylic Acid Isosteres.
Resolution2.2006 Å
Binding residue
(original residue number in PDB)		V14 T16 S17 L54 G58 I61 Y67 V93 H96 I99 Y100
Binding residue
(residue number reindexed from 1)		V3 T5 S6 L43 G47 I50 Y56 V82 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
View graph for
Cellular Component
External links
PDB RCSB:4odf, PDBe:4odf, PDBj:4odf
PDBsum4odf
PubMed24601644
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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