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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 ID 7XY InChI InChI=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) InChIKey VTJWHBBWMSLPBI-UHFFFAOYSA-N SMILES Software SMILES CACTVS 3.341 OC(=O)C(=O)N(Cc1sc(cc1)[S](=O)(=O)NCCC(c2ccccc2)c3ccccc3)Cc4cccc(Cl)c4 OpenEye OEToolkits 1.5.0 c1ccc(cc1)C(CCNS(=O)(=O)c2ccc(s2)CN(Cc3cccc(c3)Cl)C(=O)C(=O)O)c4ccccc4 ACDLabs 10.04 O=S(=O)(c1sc(cc1)CN(C(=O)C(=O)O)Cc2cccc(Cl)c2)NCCC(c3ccccc3)c4ccccc4 Formula C29 H27 Cl N2 O5 S2 Name {(3-CHLOROBENZYL)[(5-{[(3,3-DIPHENYLPROPYL)AMINO]SULFONYL}-2-THIENYL)METHYL]AMINO}(OXO)ACETIC ACID ChEMBL CHEMBL1230587 DrugBank ZINC ZINC000016052337 PDB chain 2oz5 Chain B Residue 277 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure 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] PDB 2oz5 Structural Basis for Selective Inhibition of Mycobacterium tuberculosis Protein Tyrosine Phosphatase PtpB. Resolution 2.0 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 score 1 Binding affinity MOAD: 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

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