Structure of PDB 1qds Chain A Binding Site BS01

Receptor Information
>1qds Chain A (length=250) Species: 5665 (Leishmania mexicana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAKPQPIAAANWKCNGTTASIEKLVQVFNEHTISHDVQCVVAPTFVHIPL
VQAKLRNPKYVISAQNAIAKSGAFTGEVSMPILKDIGVHWVILGHSERRT
YYGETDEIVAQKVSEACKQGFMVIACIGETLQQREANQTAKVVLSQTSAI
AAKLTKDAWNQVVLAYEPVWAIGTGKVATPEQAQEVHLLLRKWVSENIGT
DVAAKLRILYGGSVNAANAATLYAKPDINGFLVGGASLKPEFRDIIDATR
Ligand information
Ligand IDPGA
InChIInChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
InChIKeyASCFNMCAHFUBCO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0C(C(=O)O)OP(=O)(O)O
ACDLabs 10.04O=P(O)(O)OCC(=O)O
FormulaC2 H5 O6 P
Name2-PHOSPHOGLYCOLIC ACID
ChEMBLCHEMBL47181
DrugBankDB02726
ZINCZINC000003869735
PDB chain1qds Chain A Residue 350 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1qds The ionization of a buried glutamic acid is thermodynamically linked to the stability of Leishmania mexicana triose phosphate isomerase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		K13 H95 E167 I172 G173 G212 S213 G234 G235
Binding residue
(residue number reindexed from 1)		K13 H95 E167 I172 G173 G212 S213 G234 G235
Annotation score2
Binding affinityMOAD: Ki=0.048mM
Enzymatic activity
Catalytic site (original residue number in PDB) N11 K13 H95 E97 E167 G173 S213
Catalytic site (residue number reindexed from 1) N11 K13 H95 E97 E167 G173 S213
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:1qds, PDBe:1qds, PDBj:1qds
PDBsum1qds
PubMed10785370
UniProtP48499|TPIS_LEIME Triosephosphate isomerase

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