Structure of PDB 1tpw Chain B Binding Site BS01

Receptor Information
>1tpw Chain B (length=245) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKFFVGGNWKMNGDKKSLGELIHTLNGAKLSADTEVVCGAPSIYLDFARQ
KLDAKIGVAAQNCYKVPKGAFTGEISPAMIKDIGAAWVILGHPERRHVFG
ESDELIGQKVAHALAEGLGVIACIGEKLDEREAGITEKVVFEQTKAIADN
VKDWSKVVLAYEPVWAIGTGKTATPQQAQEVHEKLRGWLKTHVSDAVAQS
TRIIYGGSVTGGNCKELASQHDVDGFLVGGASLKPEFVDIINAKH
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 chain1tpw Chain B Residue 250 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1tpw The role of water in the catalytic efficiency of triosephosphate isomerase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		N11 K13 H95 E165 I170 G171 G210 S211 L230 G232 G233
Binding residue
(residue number reindexed from 1)		N8 K10 H92 E162 I167 G168 G207 S208 L227 G229 G230
Annotation score2
Binding affinityMOAD: Ki=0.5mM
PDBbind-CN: -logKd/Ki=3.30,Ki=0.5mM
Enzymatic activity
Catalytic site (original residue number in PDB) N11 K13 H95 E97 E165 G171 S211
Catalytic site (residue number reindexed from 1) N8 K10 H92 E94 E162 G168 S208
Enzyme Commision number 4.2.3.3: methylglyoxal synthase.
5.3.1.1: triose-phosphate isomerase.
Gene Ontology
Molecular Function
GO:0004807 triose-phosphate isomerase activity
GO:0008929 methylglyoxal synthase activity
GO:0016829 lyase activity
GO:0016853 isomerase activity
GO:0031625 ubiquitin protein ligase binding
GO:0042803 protein homodimerization activity
Biological Process
GO:0006006 glucose metabolic process
GO:0006094 gluconeogenesis
GO:0006096 glycolytic process
GO:0019242 methylglyoxal biosynthetic process
GO:0019563 glycerol catabolic process
GO:0019682 glyceraldehyde-3-phosphate metabolic process
GO:0046166 glyceraldehyde-3-phosphate biosynthetic process
GO:0061621 canonical glycolysis
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1tpw, PDBe:1tpw, PDBj:1tpw
PDBsum1tpw
PubMed10194358
UniProtP00940|TPIS_CHICK Triosephosphate isomerase (Gene Name=TPI1)

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