Structure of PDB 1ig3 Chain B Binding Site BS02

Receptor Information
>1ig3 Chain B (length=243) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEHAFTPLEPLLPTGNLKYCLVVLNQPLDARFRHLWKKALLRACADGGAN
HLYDLTEGERESFLPEFVSGDFDSIRPEVKEYYTKKGCDLISTPDQDHTD
FTKCLQVLQRKIEEKELQVDVIVTLGGLGGRFDQIMASVNTLFQATHITP
VPIIIIQKDSLIYLLQPGKHRLHVDTGMEGSWCGLIPVGQPCNQVTTTGL
KWNLTNDVLGFGTLVSTSNTYDGSGLVTVETDHPLLWTMAIKS
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 chain1ig3 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ig3 Crystal structure of thiamin pyrophosphokinase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		W222 S236 T237 S238 N239
Binding residue
(residue number reindexed from 1)		W202 S216 T217 S218 N219
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
GO:0042802 identical protein binding
GO:0141200 UTP thiamine diphosphokinase activity
Biological Process
GO:0006772 thiamine metabolic process
GO:0009229 thiamine diphosphate biosynthetic process
GO:0010510 regulation of acetyl-CoA biosynthetic process from pyruvate
GO:0016310 phosphorylation
GO:0042723 thiamine-containing compound metabolic process
Cellular Component
GO:0005829 cytosol

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Biological Process
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Cellular Component
External links
PDB RCSB:1ig3, PDBe:1ig3, PDBj:1ig3
PDBsum1ig3
PubMed11419946
UniProtQ9R0M5|TPK1_MOUSE Thiamine pyrophosphokinase 1 (Gene Name=Tpk1)

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