Structure of PDB 1g4p Chain B Binding Site BS02

Receptor Information
>1g4p Chain B (length=218) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HGIRMTRISREMMKELLSVYFIMGSNNTKADPVTVVQKALKGGATLYQFR
EKGGDALTGEARIKFAEKAQAACREAGVPFIVNDDVELALNLKADGIHIG
QEDANAKEVRAAIGDMILGVAAHTMSEVKQAEEDGADYVGLGPIYPRAVQ
GVSLIEAVRRQGISIPIVGIGGITIDNAAPVIQAGADGVSMISAISQAED
PESAARKFREEIQTYKTG
Ligand information
Ligand IDFQP
InChIInChI=1S/C6H8F3N3O7P2/c7-6(8,9)5-11-1-3(4(10)12-5)2-18-21(16,17)19-20(13,14)15/h1H,2H2,(H,16,17)(H2,10,11,12)(H2,13,14,15)
InChIKeyUKNJCTHTCAKKNG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(c(nc(n1)C(F)(F)F)N)CO[P@](=O)(O)OP(=O)(O)O
CACTVS 3.341Nc1nc(ncc1CO[P@@](O)(=O)O[P](O)(O)=O)C(F)(F)F
ACDLabs 10.04FC(F)(F)c1nc(N)c(cn1)COP(=O)(O)OP(=O)(O)O
CACTVS 3.341Nc1nc(ncc1CO[P](O)(=O)O[P](O)(O)=O)C(F)(F)F
OpenEye OEToolkits 1.5.0c1c(c(nc(n1)C(F)(F)F)N)COP(=O)(O)OP(=O)(O)O
FormulaC6 H8 F3 N3 O7 P2
Name4-AMINO-2-TRIFLUOROMETHYL-5-HYDROXYMETHYLPYRIMIDINE PYROPHOSPHATE
ChEMBL
DrugBankDB07782
ZINCZINC000013517846
PDB chain1g4p Chain B Residue 2002 [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]
PDB1g4p Structural characterization of the enzyme-substrate, enzyme-intermediate, and enzyme-product complexes of thiamin phosphate synthase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Y1029 Q1057 R1059 K1061 N1092 D1093 H1107 G1109 A1130 I1186 S1206
Binding residue
(residue number reindexed from 1)		Y20 Q48 R50 K52 N83 D84 H98 G100 A121 I170 S190
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) R1059 A1130
Catalytic site (residue number reindexed from 1) R50 A121
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1g4p, PDBe:1g4p, PDBj:1g4p
PDBsum1g4p
PubMed11513589
UniProtP39594|THIE_BACSU Thiamine-phosphate synthase (Gene Name=thiE)

[Back to BioLiP]