Structure of PDB 4ode Chain A Binding Site BS01

Receptor Information
>4ode Chain A (length=105) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSVPTDGAVTTSQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLF
YLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYR
NLVVV
Ligand information
Ligand ID2U0
InChIInChI=1S/C33H37Cl2FN2O5S2/c1-32(2,3)45(42,43)18-27(19-8-9-19)38-30(21-10-11-25(35)26(36)13-21)24(20-6-5-7-22(34)12-20)15-33(4,31(38)41)16-28-37-17-23(44-28)14-29(39)40/h5-7,10-13,17,19,24,27,30H,8-9,14-16,18H2,1-4H3,(H,39,40)/t24-,27-,30-,33-/m1/s1
InChIKeyHNLHOKSDTBAERS-CWIPYCOQSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(C)[S](=O)(=O)C[CH](C1CC1)N2[CH]([CH](C[C](C)(Cc3sc(CC(O)=O)cn3)C2=O)c4cccc(Cl)c4)c5ccc(Cl)c(F)c5
OpenEye OEToolkits 1.7.6CC1(CC(C(N(C1=O)C(CS(=O)(=O)C(C)(C)C)C2CC2)c3ccc(c(c3)F)Cl)c4cccc(c4)Cl)Cc5ncc(s5)CC(=O)O
CACTVS 3.385CC(C)(C)[S](=O)(=O)C[C@H](C1CC1)N2[C@@H]([C@H](C[C@](C)(Cc3sc(CC(O)=O)cn3)C2=O)c4cccc(Cl)c4)c5ccc(Cl)c(F)c5
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(c(c3)F)Cl)c4cccc(c4)Cl)Cc5ncc(s5)CC(=O)O
ACDLabs 12.01O=S(=O)(C(C)(C)C)CC(N3C(=O)C(CC(c1cccc(Cl)c1)C3c2ccc(Cl)c(F)c2)(Cc4ncc(s4)CC(=O)O)C)C5CC5
FormulaC33 H37 Cl2 F N2 O5 S2
Name(2-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl}-1,3-thiazol-5-yl)acetic acid
ChEMBLCHEMBL3236357
DrugBank
ZINC
PDB chain4ode 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

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PDB4ode Novel Inhibitors of the MDM2-p53 Interaction Featuring Hydrogen Bond Acceptors as Carboxylic Acid Isosteres.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		V14 L54 I61 V93 K94 H96 I99 Y100
Binding residue
(residue number reindexed from 1)		V9 L49 I56 V88 K89 H91 I94 Y95
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:4ode, PDBe:4ode, PDBj:4ode
PDBsum4ode
PubMed24601644
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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