Structure of PDB 1g6c Chain B Binding Site BS03

Receptor Information
>1g6c Chain B (length=226) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHGIRMTRISREMMKELLSVYFIMGSNNTKADPVTVVQKALKGGATLYQF
REKGGDALTGEARIKFAEKAQAACREAGVPFIVNDDVELALNLKADGIHI
GQEDANAKEVRAAIGDMILGVAAHTMSEVKQAEEDGADYVGLGPIYPTET
KKDTRAVQGVSLIEAVRRQGISIPIVGIGGITIDNAAPVIQAGADGVSMI
SAISQAEDPESAARKFREEIQTYKTG
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 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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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)		Y1029 I1031 Q1057 H1107 Y1147 I1186 S1206
Binding residue
(residue number reindexed from 1)		Y21 I23 Q49 H99 Y139 I178 S198
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R1059 A1130 K1159
Catalytic site (residue number reindexed from 1) R51 A122 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:1g6c, PDBe:1g6c, PDBj:1g6c
PDBsum1g6c
PubMed11513589
UniProtP39594|THIE_BACSU Thiamine-phosphate synthase (Gene Name=thiE)

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