Structure of PDB 2oz5 Chain B Binding Site BS01

Receptor Information
>2oz5 Chain B (length=261) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RELPGAWNFRDVADTATALRPGRLFRSSELSRLDDAGRATLRRLGITDVA
DLRSSREVARRGPGRVPDGIDVHLLPFPDLADDDADDSAPHETAFKRLLT
NSINDAATRYMTDEYRQFPTRNGAQRALHRVVTLLAAGRPVLTHCFAGKD
RTGFVVALVLEAVGLDRDVIVADYLRSNDSVPQLRARISEMIQQRFDTEL
APEVVTFTKARLSDGVLGVRAEYLAAARQTIDETYGSLGGYLRDAGISQA
TVNRMRGVLLG
Ligand information
Ligand ID7XY
InChIInChI=1S/C29H27ClN2O5S2/c30-24-13-7-8-21(18-24)19-32(28(33)29(34)35)20-25-14-15-27(38-25)39(36,37)31-17-16-26(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-15,18,26,31H,16-17,19-20H2,(H,34,35)
InChIKeyVTJWHBBWMSLPBI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)C(=O)N(Cc1sc(cc1)[S](=O)(=O)NCCC(c2ccccc2)c3ccccc3)Cc4cccc(Cl)c4
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(CCNS(=O)(=O)c2ccc(s2)CN(Cc3cccc(c3)Cl)C(=O)C(=O)O)c4ccccc4
ACDLabs 10.04O=S(=O)(c1sc(cc1)CN(C(=O)C(=O)O)Cc2cccc(Cl)c2)NCCC(c3ccccc3)c4ccccc4
FormulaC29 H27 Cl N2 O5 S2
Name{(3-CHLOROBENZYL)[(5-{[(3,3-DIPHENYLPROPYL)AMINO]SULFONYL}-2-THIENYL)METHYL]AMINO}(OXO)ACETIC ACID
ChEMBLCHEMBL1230587
DrugBank
ZINCZINC000016052337
PDB chain2oz5 Chain B Residue 277 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2oz5 Structural Basis for Selective Inhibition of Mycobacterium tuberculosis Protein Tyrosine Phosphatase PtpB.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R59 E60 P81 H94 F98 Y125 F133 C160 A162 K164 D165 R166 V231 L232
Binding residue
(residue number reindexed from 1)		R56 E57 P78 H91 F95 Y110 F118 C145 A147 K149 D150 R151 V216 L217
Annotation score1
Binding affinityMOAD: Ki=0.33uM
BindingDB: IC50=440nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004438 phosphatidylinositol-3-phosphate phosphatase activity
GO:0004721 phosphoprotein phosphatase activity
GO:0004722 protein serine/threonine phosphatase activity
GO:0004725 protein tyrosine phosphatase activity
GO:0016791 phosphatase activity
GO:0034594 phosphatidylinositol trisphosphate phosphatase activity
Biological Process
GO:0016311 dephosphorylation
GO:0051701 biological process involved in interaction with host
Cellular Component
GO:0005576 extracellular region

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2oz5, PDBe:2oz5, PDBj:2oz5
PDBsum2oz5
PubMed17437721
UniProtP96830

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