Structure of PDB 1ig3 Chain B Binding Site BS01

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 A Residue 502 [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)		Q116 D117 H118 T119
Binding residue
(residue number reindexed from 1)		Q96 D97 H98 T99
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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Molecular Function
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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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