Structure of PDB 1g69 Chain B Binding Site BS04

Receptor Information
>1g69 Chain B (length=228) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHGIRMTRISREMMKELLSVYFIMGSNNTKADPVTVVQKALKGGATLYQ
FREKGGDALTGEARIKFAEKAQAACREAGVPFIVNDDVELALNLKADGIH
IGQEDANAKEVRAAIGDMILGVAAHTMSEVKQAEEDGADYVGLGPIYPTE
TKKDTRAVQGVSLIEAVRRQGISIPIVGIGGITIDNAAPVIQAGADGVSM
ISAISQAEDPESAARKFREEIQTYKTGR
Ligand information
Ligand IDTZP
InChIInChI=1S/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)
InChIKeyOCYMERZCMYJQQO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(scn1)CCOP(=O)(O)O
ACDLabs 10.04O=P(OCCc1scnc1C)(O)O
CACTVS 3.341Cc1ncsc1CCO[P](O)(O)=O
FormulaC6 H10 N O4 P S
Name4-METHYL-5-HYDROXYETHYLTHIAZOLE PHOSPHATE
ChEMBL
DrugBankDB03145
ZINCZINC000001529922
PDB chain1g69 Chain B Residue 2006 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1g69 Structural characterization of the enzyme-substrate, enzyme-intermediate, and enzyme-product complexes of thiamin phosphate synthase.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		R1059 T1156 T1158 K1159 G1188 M1207 I1208 S1209
Binding residue
(residue number reindexed from 1)		R52 T149 T151 K152 G181 M200 I201 S202
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R1059 A1130 K1159
Catalytic site (residue number reindexed from 1) R52 A123 K152
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:1g69, PDBe:1g69, PDBj:1g69
PDBsum1g69
PubMed11513589
UniProtP39594|THIE_BACSU Thiamine-phosphate synthase (Gene Name=thiE)

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