Structure of PDB 4thi Chain A Binding Site BS01

Receptor Information
>4thi Chain A (length=362) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ITLKVAIYPYVPDPARFQAAVLDQWQRQEPGVKLEFTDWDSYSADPPDDL
DVFVLDSIFLSHFVDAGYLLPFGSQDIDQAEDVLPFALQGAKRNGEVYGL
PQILCTNLLFYRKGDLKIGQVDNIYELYKKIGTSHSEQIPPPQNKGLLIN
MAGGTTKASMYLEALIDVTGQYTEYDLLPPLDPLNDKVIRGLRLLINMAG
EKPSQYVPEDGDAYVRASWFAQGSGRAFIGYSESMMRMGDYAEQVRFKPI
SSSAGQDIPLFYSDVVSVNSKTAHPELAKKLANVMASADTVEQALRPQAD
GQYPQYLLPARHQVYEALMQDYPIYSELAQIVNKPSNRVFRLGPEVRTWL
KDAKQVLPEALG
Ligand information
Ligand IDPYD
InChIInChI=1S/C6H9N3/c1-4-3-8-5(2)9-6(4)7/h3H,1-2H3,(H2,7,8,9)
InChIKeyUXKNAXNFIYFMIB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cnc(nc1N)C
ACDLabs 10.04n1c(N)c(cnc1C)C
CACTVS 3.341Cc1ncc(C)c(N)n1
FormulaC6 H9 N3
Name2,5-DIMETHYL-PYRIMIDIN-4-YLAMINE
ChEMBLCHEMBL1235533
DrugBankDB02372
ZINCZINC000003591110
PDB chain4thi Chain A Residue 371 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4thi Crystal structure of thiaminase-I from Bacillus thiaminolyticus at 2.0 A resolution.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y18 C113 Y239 Y270
Binding residue
(residue number reindexed from 1)		Y10 C105 Y231 Y262
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) C113 E241 D272
Catalytic site (residue number reindexed from 1) C105 E233 D264
Enzyme Commision number 2.5.1.2: thiamine pyridinylase.
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0050332 thiamine pyridinylase activity
Biological Process
GO:0009230 thiamine catabolic process
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Cellular Component
External links
PDB RCSB:4thi, PDBe:4thi, PDBj:4thi
PDBsum4thi
PubMed9843405
UniProtP45741|THI1_PANTH Thiaminase-1

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