Structure of PDB 2x1r Chain A Binding Site BS01

Receptor Information
>2x1r Chain A (length=232) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKPQPIAAANWSLSELIDLFNSTSINHDVQCVVASTFVHLAMTKERLSHP
KFVIAAQNAGNADALASLKDFGVNWIVLGHSERRWYYGETNEIVADKVAA
AVASGFMVIACIGETLQERESGRTAVVVLTQIAAIAKKLKKADWAKVVIA
YEPVWAIGTGKVATPQQAQEAHALIRSWVSSKIGADVAGELRILYGGSVN
GKNARTLYQQRDVNGFLAGLKPEFVDIIKATQ
Ligand information
Ligand IDX1R
InChIInChI=1S/C6H12O4S/c1-2-4-11(9,10)5-3-6(7)8/h2-5H2,1H3,(H,7,8)
InChIKeyMVRIMOMHOJBOKT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CCCS(=O)(=O)CCC(=O)O
CACTVS 3.352CCC[S](=O)(=O)CCC(O)=O
ACDLabs 10.04O=C(O)CCS(=O)(=O)CCC
FormulaC6 H12 O4 S
Name3-(PROPYLSULFONYL)PROPANOIC ACID
ChEMBL
DrugBank
ZINC
PDB chain2x1r Chain A Residue 1252 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2x1r Crystallographic Binding Studies with an Engineered Monomeric Variant of Triosephosphate Isomerase
Resolution1.98 Å
Binding residue
(original residue number in PDB)		H95 E167 I172 G173 G212 S213
Binding residue
(residue number reindexed from 1)		H80 E152 I157 G158 G197 S198
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N11 H95 E97 E167 G173 S213
Catalytic site (residue number reindexed from 1) N10 H80 E82 E152 G158 S198
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2x1r, PDBe:2x1r, PDBj:2x1r
PDBsum2x1r
PubMed20693693
UniProtP04789|TPIS_TRYBB Triosephosphate isomerase, glycosomal

[Back to BioLiP]