Structure of PDB 1to9 Chain B Binding Site BS01

Receptor Information
>1to9 Chain B (length=223) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NAMKFSEECRSAAAEWWEGSFVHPFVQGIGDGTLPIDRFKYYVLQDSYYL
THFAKVQSFGAAYAKDLYTTGRMASHAQGTYEAEMALHREFAELLEISEE
ERKAFKPSPTAYSYTSHMYRSVLSGNFAEILAALLPCYWLYYEVGEKLLH
CDPGHPIYQKWIGTYGGDWFRQQVEEQINRFDELAENSTEEVRAKMKENF
VISSYYEYQFWGMAYRKEGWSDS
Ligand information
Ligand IDHMH
InChIInChI=1S/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9)
InChIKeyVUTBELPREDJDDH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1c(N)c(cnc1C)CO
OpenEye OEToolkits 1.5.0Cc1ncc(c(n1)N)CO
CACTVS 3.341Cc1ncc(CO)c(N)n1
FormulaC6 H9 N3 O
Name4-AMINO-5-HYDROXYMETHYL-2-METHYLPYRIMIDINE
ChEMBLCHEMBL1233354
DrugBankDB02022
ZINCZINC000000895559
PDB chain1to9 Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1to9 Crystal structure of THI-4 protein from Bacillus subtilis
Resolution2.4 Å
Binding residue
(original residue number in PDB)		D44 Y47 C135 Y139 Y163 E205 F208
Binding residue
(residue number reindexed from 1)		D46 Y49 C137 Y141 Y165 E207 F210
Annotation score5
Enzymatic activity
Enzyme Commision number 3.5.99.2: aminopyrimidine aminohydrolase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0050334 thiaminase activity
Biological Process
GO:0006772 thiamine metabolic process
GO:0006790 sulfur compound metabolic process
GO:0009228 thiamine biosynthetic process
GO:0009229 thiamine diphosphate biosynthetic process
GO:0044281 small molecule metabolic process
GO:1901615 organic hydroxy compound metabolic process
Cellular Component
GO:0005829 cytosol

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Cellular Component
External links
PDB RCSB:1to9, PDBe:1to9, PDBj:1to9
PDBsum1to9
PubMed
UniProtP25052|TENA_BACSU Aminopyrimidine aminohydrolase (Gene Name=tenA)

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