Structure of PDB 1g4t Chain B Binding Site BS02

Receptor Information
>1g4t Chain B (length=227) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHGIRMTRISREMMKELLSVYFIMGSNNTKADPVTVVQKALKGGATLYQF
REKGGDALTGEARIKFAEKAQAACREAGVPFIVNDDVELALNLKADGIHI
GQEDANAKEVRAAIGDMILGVSAHTMSEVKQAEEDGADYVGLGPIYPTET
KKDTRAVQGVSLIEAVRRQGISIPIVGIGGITIDNAAPVIQAGADGVSMI
SAISQAEDPESAARKFREEIQTYKTGR
Ligand information
Ligand IDFTP
InChIInChI=1S/C12H14F3N4O4PS/c1-7-9(2-3-23-24(20,21)22)25-6-19(7)5-8-4-17-11(12(13,14)15)18-10(8)16/h4,6H,2-3,5H2,1H3,(H3-,16,17,18,20,21,22)/p-1
InChIKeyZIBIECXVPMYJCV-UHFFFAOYSA-M
SMILES
SoftwareSMILES
CACTVS 3.341Cc1c(CCO[P]([O-])([O-])=O)sc[n+]1Cc2cnc(nc2N)C(F)(F)F
ACDLabs 10.04FC(F)(F)c1nc(c(cn1)C[n+]2c(c(sc2)CCOP([O-])([O-])=O)C)N
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C(F)(F)F)CCOP(=O)([O-])[O-]
FormulaC12 H13 F3 N4 O4 P S
Name3-(4-AMINO-2-TRIFLUOROMETHYL-PYRIMIDIN-5-YLMETHYL)-4-METHYL-5-(2-PHOSPHONATOOXY-ETHYL)-THIAZOL-3-IUM;
TRIFLUORO-THIAMIN PHOSPHATE
ChEMBL
DrugBankDB02254
ZINC
PDB chain1g4t Chain B Residue 2002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1g4t Structural characterization of the enzyme-substrate, enzyme-intermediate, and enzyme-product complexes of thiamin phosphate synthase.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		Y1029 I1031 Q1057 R1059 H1107 S1130 Y1147 T1156 T1158 K1159 I1186 G1188 S1206 M1207 I1208 S1209
Binding residue
(residue number reindexed from 1)		Y21 I23 Q49 R51 H99 S122 Y139 T148 T150 K151 I178 G180 S198 M199 I200 S201
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) R1059 S1130 K1159
Catalytic site (residue number reindexed from 1) R51 S122 K151
Enzyme Commision number 2.5.1.3: thiamine phosphate synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004789 thiamine-phosphate diphosphorylase activity
GO:0016740 transferase activity
GO:0046872 metal ion binding
Biological Process
GO:0009228 thiamine biosynthetic process
GO:0009229 thiamine diphosphate biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1g4t, PDBe:1g4t, PDBj:1g4t
PDBsum1g4t
PubMed11513589
UniProtP39594|THIE_BACSU Thiamine-phosphate synthase (Gene Name=thiE)

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