Structure of PDB 1g69 Chain B Binding Site BS02

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 IDICP
InChIInChI=1S/C6H7N3/c1-4-3-8-5(2)9-6(4)7/h3,7H,1H2,2H3
InChIKeyAXFPKNUSOMMYRV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04[N@H]=C/1N=C(N=CC\1=C)C
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CC1=NC(=N)C(=C)C=N1
FormulaC6 H7 N3
Name2-METHYL-5-METHYLENE-5H-PYRIMIDIN-4-YLIDENEAMINE;
4-IMINO-5-METHIDYL-2-METHYLPYRIMIDINE
ChEMBL
DrugBankDB01788
ZINC
PDB chain1g69 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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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)		Y1029 I1031 Q1057 H1107 I1186
Binding residue
(residue number reindexed from 1)		Y22 I24 Q50 H100 I179
Annotation score1
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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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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