Structure of PDB 3o15 Chain A Binding Site BS02

Receptor Information
>3o15 Chain A (length=219) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRISREMMKELLSVYFIMGSNNTKADPVTVVQKALKGGATLYQFREKGGD
ALTGEARIKFAEKAQAACREAGVPFIVNDDVELALNLKADGIHIGQEDAN
AKEVRAAIGDMILGVSAHTMSEVKQAEEDGADYVGLGPIYPTETKKDTRA
VQGVSLIEAVRRQGISIPIVGIGGITIDNAAPVIQAGADGVSMISAISQA
EDPESAARKFREEIQTYKT
Ligand information
Ligand IDIFP
InChIInChI=1S/C6H4F3N3/c1-3-2-11-5(6(7,8)9)12-4(3)10/h2,10H,1H2
InChIKeyYKFRUALXTUDSBW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341FC(F)(F)C1=NC(=N)C(=C)C=N1
ACDLabs 10.04FC(F)(F)C=1N=CC(=C)/C(=[N@H])N=1
OpenEye OEToolkits 1.5.0C=C1C=NC(=NC1=N)C(F)(F)F
FormulaC6 H4 F3 N3
Name2-TRIFLUOROMETHYL-5-METHYLENE-5H-PYRIMIDIN-4-YLIDENEAMINE;
4-IMINO-5-METHIDYL-2-TRIFLUOROMETHYLPYRIMIDINE
ChEMBL
DrugBankDB02885
ZINC
PDB chain3o15 Chain A Residue 237 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3o15 Crystal Structure and Kinetic Characterization of Bacillus subtilis Thiamin Phosphate Synthase with a Carboxylated Thiazole Phosphate
Resolution1.95 Å
Binding residue
(original residue number in PDB)		Y29 Q57 H107 S130 V184 I186 S206
Binding residue
(residue number reindexed from 1)		Y15 Q43 H93 S116 V170 I172 S192
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R59 S130 K159
Catalytic site (residue number reindexed from 1) R45 S116 K145
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:3o15, PDBe:3o15, PDBj:3o15
PDBsum3o15
PubMed
UniProtP39594|THIE_BACSU Thiamine-phosphate synthase (Gene Name=thiE)

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