Structure of PDB 3lm8 Chain A Binding Site BS01

Receptor Information
>3lm8 Chain A (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 A 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 L176 L187 I189 S190
Binding residue
(residue number reindexed from 1)		Y173 L175 L186 I188 S189
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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