Structure of PDB 2y6z Chain A Binding Site BS01

Receptor Information
>2y6z Chain A (length=256) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSSGLVPRGSAMGKPQPIAAANWKCNGGGQSLSELIDLFNSTSINHDVQC
VVAPSWYMGAQAMTKERLSHPKFVIAAQNAGNADALASLKDFGISWIVLG
HSERRAYYGETNEIVADKVAAAVASGFMVIACIGETLQERSSGRTAVVVL
TQITAIAKKLKKADWAKVVIAYEPVWAIGTGKVATPQQAQEAHALIRSWV
SSKVGADVAGELRILYGGSVNGKNARTLYQQRDVNGFLVGGASLKPEFVD
IIKATQ
Ligand information
Ligand IDTPS
InChIInChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1
InChIKeyHZSAJDVWZRBGIF-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P](O)(O)=O)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)O
ACDLabs 10.04O=P(O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
FormulaC12 H18 N4 O4 P S
NameTHIAMIN PHOSPHATE
ChEMBLCHEMBL1236378
DrugBank
ZINCZINC000001532839
PDB chain2y6z Chain A Residue 1266 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2y6z Evolutionary Walk between (Beta/Alpha)(8) Barrels: Catalytic Migration from Triosephosphate Isomerase to Thiamin Phosphate Synthase.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		N31 G109 H110 S111 E112 C141 E182 I187 G188 S228 L247 G249 G250
Binding residue
(residue number reindexed from 1)		N22 G100 H101 S102 E103 C132 E173 I178 G179 S219 L238 G240 G241
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N31 K33 H110 E112 E182 G188 S228
Catalytic site (residue number reindexed from 1) N22 K24 H101 E103 E173 G179 S219
Enzyme Commision number 5.3.1.1: triose-phosphate isomerase.
Gene Ontology
Molecular Function
GO:0004807 triose-phosphate isomerase activity
Biological Process
GO:0006096 glycolytic process

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Molecular Function
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Biological Process
External links
PDB RCSB:2y6z, PDBe:2y6z, PDBj:2y6z
PDBsum2y6z
PubMed22226942
UniProtP04789|TPIS_TRYBB Triosephosphate isomerase, glycosomal

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