Structure of PDB 1g4s Chain A Binding Site BS02

Receptor Information
>1g4s 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 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 chain1g4s Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1g4s Structural characterization of the enzyme-substrate, enzyme-intermediate, and enzyme-product complexes of thiamin phosphate synthase.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Q57 R59 H107 T156 T158 K159 I186 G188 M207 I208 S209
Binding residue
(residue number reindexed from 1)		Q48 R50 H98 T147 T149 K150 I177 G179 M198 I199 S200
Annotation score5
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1g4s, PDBe:1g4s, PDBj:1g4s
PDBsum1g4s
PubMed11513589
UniProtP39594|THIE_BACSU Thiamine-phosphate synthase (Gene Name=thiE)

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