Structure of PDB 1g6c Chain A Binding Site BS02

Receptor Information
>1g6c Chain A (length=226) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HGIRMTRISREMMKELLSVYFIMGSNNTKADPVTVVQKALKGGATLYQFR
EKGGDALTGEARIKFAEKAQAACREAGVPFIVNDDVELALNLKADGIHIG
QEDANAKEVRAAIGDMILGVAAHTMSEVKQAEEDGADYVGLGPIYPTETK
KDTRAVQGVSLIEAVRRQGISIPIVGIGGITIDNAAPVIQAGADGVSMIS
AISQAEDPESAARKFREEIQTYKTGR
Ligand information
Ligand IDIFP
InChIInChI=1S/C6H4F3N3/c1-3-2-11-5(6(7,8)9)12-4(3)10/h2,10H,1H2
InChIKeyYKFRUALXTUDSBW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341FC(F)(F)C1=NC(=N)C(=C)C=N1
ACDLabs 10.04FC(F)(F)C=1N=CC(=C)/C(=[N@H])N=1
OpenEye OEToolkits 1.5.0C=C1C=NC(=NC1=N)C(F)(F)F
FormulaC6 H4 F3 N3
Name2-TRIFLUOROMETHYL-5-METHYLENE-5H-PYRIMIDIN-4-YLIDENEAMINE;
4-IMINO-5-METHIDYL-2-TRIFLUOROMETHYLPYRIMIDINE
ChEMBL
DrugBankDB02885
ZINC
PDB chain1g6c Chain A Residue 2001 [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]
PDB1g6c Structural characterization of the enzyme-substrate, enzyme-intermediate, and enzyme-product complexes of thiamin phosphate synthase.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		Y29 I31 Q57 H107 Y147 I186 S206
Binding residue
(residue number reindexed from 1)		Y20 I22 Q48 H98 Y138 I177 S197
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R59 A130 K159
Catalytic site (residue number reindexed from 1) R50 A121 K150
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:1g6c, PDBe:1g6c, PDBj:1g6c
PDBsum1g6c
PubMed11513589
UniProtP39594|THIE_BACSU Thiamine-phosphate synthase (Gene Name=thiE)

[Back to BioLiP]