Structure of PDB 2vxn Chain A Binding Site BS01

Receptor Information
>2vxn Chain A (length=249) Species: 5665 (Leishmania mexicana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKPQPIAAANWKCNGTTASIEKLVQVFNEHTISHDVQCVVAPTFVHIPLV
QAKLRNPKYVISAQNAIAKSGAFTGEVSMPILKDIGVHWVILGHSERRTY
YGETDEIVAQKVSEACKQGFMVIACIGETLQQREANQTAKVVLSQTSAIA
AKLTKDAWNQVVLAYEPVWAIGTGKVATPEQAQEVHLLLRKWVSENIGTD
VAAKLRILYGGSVNAANAATLYAKPDINGFLVGGASLKPEFRDIIDATR
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 chain2vxn Chain A Residue 1251 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2vxn Atomic Resolution Crystallography of a Complex of Triosephosphate Isomerase with a Reaction-Intermediate Analog: New Insight in the Proton Transfer Reaction Mechanism.
Resolution0.82 Å
Binding residue
(original residue number in PDB)		K13 H95 E167 I172 G173 G212 S213 L232 G234 G235
Binding residue
(residue number reindexed from 1)		K12 H94 E166 I171 G172 G211 S212 L231 G233 G234
Annotation score2
Binding affinityPDBbind-CN: -logKd/Ki=5.00,Kd=10uM
Enzymatic activity
Catalytic site (original residue number in PDB) N11 K13 H95 E97 E167 G173 S213
Catalytic site (residue number reindexed from 1) N10 K12 H94 E96 E166 G172 S212
Enzyme Commision number 5.3.1.1: triose-phosphate isomerase.
Gene Ontology
Molecular Function
GO:0004807 triose-phosphate isomerase activity
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:0005737 cytoplasm
GO:0005829 cytosol
GO:0020015 glycosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2vxn, PDBe:2vxn, PDBj:2vxn
PDBsum2vxn
PubMed20235230
UniProtP48499|TPIS_LEIME Triosephosphate isomerase

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