Structure of PDB 2f17 Chain A Binding Site BS04

Receptor Information
>2f17 Chain A (length=255) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHSSGLVPRGSHMEHAFTPLEPLLPTGNLKYCLVVLNQPLDARFRHLWKK
ALLRACADGGANHLYDLTEGERESFLPEFVSGDFDSIRPEVKEYYTKKGC
DLISTPDQDHTDFTKCLQVLQRKIEEKELQVDVIVTLGGLGGRFDQIMAS
VNTLFQATHITPVPIIIIQKDSLIYLLQPGKHRLHVDTGMEGSWCGLIPV
GQPCNQVTTTGLKWNLTNDVLGFGTLVSTSNTYDGSGLVTVETDHPLLWT
MAIKS
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 B Residue 2202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2f17 Pyrithiamine as a substrate for thiamine pyrophosphokinase
Resolution2.5 Å
Binding residue
(original residue number in PDB)		W202 S216 T217 S218 N219
Binding residue
(residue number reindexed from 1)		W214 S228 T229 S230 N231
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

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

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