Structure of PDB 2tps Chain B Binding Site BS02

Receptor Information
>2tps Chain B (length=226) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHGIRMTRISREMMKELLSVYFIMGSNNTKADPVTVVQKALKGGATLYQF
REKGGDALTGEARIKFAEKAQAACREAGVPFIVNDDVELALNLKADGIHI
GQEDANAKEVRAAIGDMILGVSAHTMSEVKQAEEDGADYVGLGPIYPTET
KKDTRAVQGVSLIEAVRRQGISIPIVGIGGITIDNAAPVIQAGADGVSMI
SAISQAEDPESAARKFREEIQTYKTG
Ligand information
Ligand IDTPS
InChIInChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1
InChIKeyHZSAJDVWZRBGIF-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P](O)(O)=O)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)O
ACDLabs 10.04O=P(O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
FormulaC12 H18 N4 O4 P S
NameTHIAMIN PHOSPHATE
ChEMBLCHEMBL1236378
DrugBank
ZINCZINC000001532839
PDB chain2tps 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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PDB2tps Crystal structure of thiamin phosphate synthase from Bacillus subtilis at 1.25 A resolution.
Resolution1.25 Å
Binding residue
(original residue number in PDB)		I31 Q57 R59 H107 S130 T156 T158 K159 I186 G188 M207 I208 S209
Binding residue
(residue number reindexed from 1)		I23 Q49 R51 H99 S122 T148 T150 K151 I178 G180 M199 I200 S201
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R59 S130 K159
Catalytic site (residue number reindexed from 1) R51 S122 K151
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:2tps, PDBe:2tps, PDBj:2tps
PDBsum2tps
PubMed10350464
UniProtP39594|THIE_BACSU Thiamine-phosphate synthase (Gene Name=thiE)

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