Structure of PDB 3c9u Chain A Binding Site BS06

Receptor Information
>3c9u Chain A (length=308) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FTMRLKELGEFGLIDLIKKTLESKVIGDDTAPVEYCSKKLLLTTDVLNEG
VHFLRSYIPEAVGWKAISVNVSDVIANGGLPKWALISLNLPEDLEVSYVE
RFYIGVKRACEFYKCEVVGGNISKSEKIGISVFLVGETERFVGRDGARLG
DSVFVSGTLGDSRAGLELLLMEKEEYEPFELALIQRHLRPTARIDYVKHI
QKYANASMDISDGLVADANHLAQRSGVKIEILSEKLPLSNELKMYCEKYG
KNPIEYALFGGEDYQLLFTHPKERWNPFLDMTEIGRVEEGEGVFVDGKKV
EPKGWKHF
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain3c9u Chain B Residue 307 [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)		I12 I24 G25 D26 D27 D71
Binding residue
(residue number reindexed from 1)		I14 I26 G27 D28 D29 D73
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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