Structure of PDB 3tao Chain A Binding Site BS01

Receptor Information
>3tao Chain A (length=256) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRKPLIAGNWKMNLNHYEAIALVQKIAFSLPDKYYDRVDVAVIPPFTDLR
SVQTLVDGDKLRLTYGAQDLSPHDSGAYTGDVSGAFLAKLGCSYVVVGHS
ERRTYHNEDDALVAAKAATALKHGLTPIVCIGEHLDVREAGNHVAHNIEQ
LRGSLAGLLAEQIGSVVIAYEPVWAIGTGRVASAADAQEVCAAIRKELAS
LASPRIADTVRVLYGGSVNAKNVGDIVAQDDVDGGLVGGASLDGEHFATL
AAIAAG
Ligand information
Ligand IDPGH
InChIInChI=1S/C2H6NO6P/c4-2(3-5)1-9-10(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)
InChIKeyBAXHHWZKQZIJID-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OCC(=O)NO
OpenEye OEToolkits 1.5.0C(C(=O)NO)OP(=O)(O)O
CACTVS 3.341ONC(=O)CO[P](O)(O)=O
FormulaC2 H6 N O6 P
NamePHOSPHOGLYCOLOHYDROXAMIC ACID
ChEMBLCHEMBL371668
DrugBankDB03026
ZINC
PDB chain3tao Chain A Residue 268 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3tao Structural and functional characterization of Mycobacterium tuberculosis triosephosphate isomerase.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		K12 H100 I177 G178 G217 S218 L237 G239 G240
Binding residue
(residue number reindexed from 1)		K11 H99 I176 G177 G216 S217 L236 G238 G239
Annotation score2
Binding affinityMOAD: Kd=7.28uM
PDBbind-CN: -logKd/Ki=5.14,Kd=7.28uM
Enzymatic activity
Catalytic site (original residue number in PDB) N10 K12 H100 E102 E172 G178 S218
Catalytic site (residue number reindexed from 1) N9 K11 H99 E101 E171 G177 S217
Enzyme Commision number 5.3.1.1: triose-phosphate isomerase.
Gene Ontology
Molecular Function
GO:0004807 triose-phosphate isomerase activity
GO:0005515 protein binding
GO:0016853 isomerase activity
Biological Process
GO:0006094 gluconeogenesis
GO:0006096 glycolytic process
GO:0019563 glycerol catabolic process
GO:0046166 glyceraldehyde-3-phosphate biosynthetic process
Cellular Component
GO:0005576 extracellular region
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3tao, PDBe:3tao, PDBj:3tao
PDBsum3tao
PubMed22120738
UniProtP9WG43|TPIS_MYCTU Triosephosphate isomerase (Gene Name=tpiA)

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