Structure of PDB 3lm8 Chain B Binding Site BS01

Receptor Information
>3lm8 Chain B (length=214) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTINIVAGGPKNLIPDLTGYTDEHTLWIGVDKGTVTLLDAGIIPVEAFGD
FDSITEQERRRIEKAAPALHVYQAEKDQTDLDLALDWALEKQPDIIQIFG
ITGGRADHFLGNIQLLYKGVKTNIKIRLIDKQNHIQMFPPGEYDIEKDEN
KRYISFIPFSEDIHELTLTGFKYPLNNCHITLGSTLCISNELIHSRGTFS
FVKGILIMIRSTDL
Ligand information
Ligand IDVIB
InChIInChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1
InChIKeyJZRWCGZRTZMZEH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1c(c(cnc1C)C[n+]2c(c(sc2)CCO)C)N
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO
FormulaC12 H17 N4 O S
Name3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM;
THIAMIN;
VITAMIN B1
ChEMBLCHEMBL1547
DrugBankDB00152
ZINCZINC000000049153
PDB chain3lm8 Chain B Residue 223 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3lm8 Northeast Structural Genomics Consortium Target SR677
Resolution2.6 Å
Binding residue
(original residue number in PDB)		Y174 L187 C188 I189
Binding residue
(residue number reindexed from 1)		Y173 L186 C187 I188
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.6.2: thiamine diphosphokinase.
Gene Ontology
Molecular Function
GO:0004788 thiamine diphosphokinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0030975 thiamine binding
Biological Process
GO:0006772 thiamine metabolic process
GO:0009229 thiamine diphosphate biosynthetic process
GO:0016310 phosphorylation
GO:0042723 thiamine-containing compound metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3lm8, PDBe:3lm8, PDBj:3lm8
PDBsum3lm8
PubMed
UniProtO34664|THIN_BACSU Thiamine pyrophosphokinase (Gene Name=thiN)

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