Structure of PDB 3c9t Chain B Binding Site BS06

Receptor Information
>3c9t Chain B (length=309) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFTMRLKELGEFGLIDLIKKTLESKVIGDDTAPVEYCSKKLLLTTDVLNE
GVHFLRSYIPEAVGWKAISVNVSDVIANGGLPKWALISLNLPEDLEVSYV
ERFYIGVKRACEFYKCEVVGGNISKSEKIGISVFLVGETERFVGRDGARL
GDSVFVSGTLGDSRAGLELLLMEKEEYEPFELALIQRHLRPTARIDYVKH
IQKYANASMDISDGLVADANHLAQRSGVKIEILSEKLPLSNELKMYCEKY
GKNPIEYALFGGEDYQLLFTHPKERWNPFLDMTEIGRVEEGEGVFVDGKK
VEPKGWKHF
Ligand information
Ligand IDTPS
InChIInChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1
InChIKeyHZSAJDVWZRBGIF-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P](O)(O)=O)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)O
ACDLabs 10.04O=P(O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
FormulaC12 H18 N4 O4 P S
NameTHIAMIN PHOSPHATE
ChEMBLCHEMBL1236378
DrugBank
ZINCZINC000001532839
PDB chain3c9t Chain B Residue 308 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3c9t Structural studies of thiamin monophosphate kinase in complex with substrates and products.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		V49 H50 L164 H185 E260 W303 H305
Binding residue
(residue number reindexed from 1)		V52 H53 L167 H188 E263 W306 H308
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.4.16: thiamine-phosphate kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0005524 ATP binding
GO:0009030 thiamine-phosphate kinase activity
GO:0016301 kinase activity
GO:0046872 metal ion binding
Biological Process
GO:0009228 thiamine biosynthetic process
GO:0009229 thiamine diphosphate biosynthetic process
GO:0016310 phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3c9t, PDBe:3c9t, PDBj:3c9t
PDBsum3c9t
PubMed18311927
UniProtO67883|THIL_AQUAE Thiamine-monophosphate kinase (Gene Name=thiL)

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