Structure of PDB 2x1r Chain B Binding Site BS01

Receptor Information
>2x1r Chain B (length=238) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKPQPIAAANWKSGSPDSLSELIDLFNSTSINHDVQCVVASTFVHLAMTK
ERLSHPKFVIAAQNAGNADALASLKDFGVNWIVLGHSERRWYYGETNEIV
ADKVAAAVASGFMVIACIGETLQERESGRTAVVVLTQIAAIAKKLKKADW
AKVVIAYEPVWAIGTGKVATPQQAQEAHALIRSWVSSKIGADVAGELRIL
YGGSVNGKNARTLYQQRDVNGFLAGLKPEFVDIIKATQ
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 B Residue 1253 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2x1r Crystallographic Binding Studies with an Engineered Monomeric Variant of Triosephosphate Isomerase
Resolution1.98 Å
Binding residue
(original residue number in PDB)		H95 E167 G173 G212 S213
Binding residue
(residue number reindexed from 1)		H86 E158 G164 G203 S204
Annotation score1
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 H86 E88 E158 G164 S204
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:2x1r, PDBe:2x1r, PDBj:2x1r
PDBsum2x1r
PubMed20693693
UniProtP04789|TPIS_TRYBB Triosephosphate isomerase, glycosomal

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