Structure of PDB 1iig Chain B Binding Site BS01

Receptor Information
>1iig Chain B (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
VAGELRILYGGSVNGKNARTLYQQRDVNGFLVGGASLKPEFVDIIKATQ
Ligand information
Ligand ID3PP
InChIInChI=1S/C3H7O5P/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H2,6,7,8)
InChIKeyNLBSQHGCGGFVJW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)CC[P](O)(O)=O
ACDLabs 10.04O=C(O)CCP(=O)(O)O
OpenEye OEToolkits 1.5.0C(CP(=O)(O)O)C(=O)O
FormulaC3 H7 O5 P
Name3-PHOSPHONOPROPANOIC ACID;
2-CARBOXYETHYLPHOSPHONIC ACID
ChEMBLCHEMBL1088324
DrugBankDB03379
ZINCZINC000002008858
PDB chain1iig Chain B Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1iig The adaptability of the active site of trypanosomal triosephosphate isomerase as observed in the crystal structures of three different complexes.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		K313 H395 E467 I472 G473 S513 G534
Binding residue
(residue number reindexed from 1)		K12 H94 E166 I171 G172 S212 G233
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=1.57,Ki=27mM
Enzymatic activity
Catalytic site (original residue number in PDB) N311 K313 H395 E397 E467 G473 S513
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:1iig, PDBe:1iig, PDBj:1iig
PDBsum1iig
PubMed2062828
UniProtP04789|TPIS_TRYBB Triosephosphate isomerase, glycosomal

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