Structure of PDB 2f17 Chain B Binding Site BS01

Receptor Information
>2f17 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 IDPYI
InChIInChI=1S/C14H20N4O7P2/c1-10-12(5-7-24-27(22,23)25-26(19,20)21)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8H,5,7,9H2,1-2H3,(H4-,15,16,17,19,20,21,22,23)/p+1
InChIKeyZHKSTKOYQKNDSJ-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(C[n+]2cccc(CCO[P@](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
CACTVS 3.341Cc1ncc(C[n+]2cccc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(ccc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCCc1ccc[n+](c1C)Cc2cnc(nc2N)C
OpenEye OEToolkits 1.5.0Cc1c(ccc[n+]1Cc2cnc(nc2N)C)CCO[P@@](=O)(O)OP(=O)(O)O
FormulaC14 H21 N4 O7 P2
Name1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-2-METHYLPYRIDINIUM;
PYRITHIAMIN PYROPHOSPHATE
ChEMBL
DrugBankDB04768
ZINCZINC000012504503
PDB chain2f17 Chain A Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2f17 Pyrithiamine as a substrate for thiamine pyrophosphokinase
Resolution2.5 Å
Binding residue
(original residue number in PDB)		W202 T217 S218
Binding residue
(residue number reindexed from 1)		W202 T217 S218
Annotation score3
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2f17, PDBe:2f17, PDBj:2f17
PDBsum2f17
PubMed16365036
UniProtQ9R0M5|TPK1_MOUSE Thiamine pyrophosphokinase 1 (Gene Name=Tpk1)

[Back to BioLiP]