Structure of PDB 1tsi Chain A Binding Site BS01

Receptor Information
>1tsi Chain A (length=249) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKPQPIAAANWKCNGSQQSLSELIDLFNSTSINHDVQCVVASTFVHLAMT
KERLSHPKFVIAAQNAIAKSGAFTGEVSLPILKDFGVNWIVLGHSERRAY
YGETNEIVADKVAAAVASGFMVIACIGETLQERESGRTAVVVLTQIAAIA
KKLKKADWAKVVIAYEPVWAIGTGKVATPQQAQEAHALIRSWVSSKIGAD
VRGELRILYGGSVNGKNARTLYQQRDVNGFLVGGASLKPEFVDIIKATQ
Ligand information
Ligand ID4PB
InChIInChI=1S/C4H10NO5P/c6-4(5-7)2-1-3-11(8,9)10/h7H,1-3H2,(H,5,6)(H2,8,9,10)/p-2
InChIKeyAKXSFRVADDCWTF-UHFFFAOYSA-L
SMILES
SoftwareSMILES
CACTVS 3.341ONC(=O)CCC[P]([O-])([O-])=O
ACDLabs 10.04[O-]P([O-])(=O)CCCC(=O)NO
OpenEye OEToolkits 1.5.0C(CC(=O)NO)CP(=O)([O-])[O-]
FormulaC4 H8 N O5 P
NameN-HYDROXY-4-PHOSPHONO-BUTANAMIDE
ChEMBL
DrugBank
ZINC
PDB chain1tsi Chain A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1tsi Structure of the complex between trypanosomal triosephosphate isomerase and N-hydroxy-4-phosphono-butanamide: binding at the active site despite an "open" flexible loop conformation.
Resolution2.84 Å
Binding residue
(original residue number in PDB)		K13 H95 I172 G211
Binding residue
(residue number reindexed from 1)		K12 H94 I171 G210
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.48,Ki=0.33mM
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:1tsi, PDBe:1tsi, PDBj:1tsi
PDBsum1tsi
PubMed1304889
UniProtP04789|TPIS_TRYBB Triosephosphate isomerase, glycosomal

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