Structure of PDB 3c9u Chain B Binding Site BS06

Receptor Information
>3c9u Chain B (length=312) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FQGSFTMRLKELGEFGLIDLIKKTLESKVIGDDTAPVEYCSKKLLLTTDV
LNEGVHFLRSYIPEAVGWKAISVNVSDVIANGGLPKWALISLNLPEDLEV
SYVERFYIGVKRACEFYKCEVVGGNISKSEKIGISVFLVGETERFVGRDG
ARLGDSVFVSGTLGDSRAGLELLLMEKEEYEPFELALIQRHLRPTARIDY
VKHIQKYANASMDISDGLVADANHLAQRSGVKIEILSEKLPLSNELKMYC
EKYGKNPIEYALFGGEDYQLLFTHPKERWNPFLDMTEIGRVEEGEGVFVD
GKKVEPKGWKHF
Ligand information
Ligand IDTPP
InChIInChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1
InChIKeyAYEKOFBPNLCAJY-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@](=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
FormulaC12 H19 N4 O7 P2 S
NameTHIAMINE DIPHOSPHATE
ChEMBLCHEMBL1236376
DrugBank
ZINCZINC000008215517
PDB chain3c9u 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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PDB3c9u Structural studies of thiamin monophosphate kinase in complex with substrates and products.
Resolution1.48 Å
Binding residue
(original residue number in PDB)		D43 V49 H50 L164 S209 D210 E260 W303 H305
Binding residue
(residue number reindexed from 1)		D49 V55 H56 L170 S215 D216 E266 W309 H311
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:3c9u, PDBe:3c9u, PDBj:3c9u
PDBsum3c9u
PubMed18311927
UniProtO67883|THIL_AQUAE Thiamine-monophosphate kinase (Gene Name=thiL)

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