Structure of PDB 3dzv Chain B Binding Site BS01

Receptor Information
>3dzv Chain B (length=265) Species: 1351 (Enterococcus faecalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKTSVKFETIFPLTTAPLIQCITNEITCESMANALLYIDAKPIMADDPRE
FPQMFQQTSALVLNLGHLSQEREQSLLAASDYARQVNKLTVVDLVGYGAS
DIRNEVGEKLVHNQPTVVKGNLSEMRTFCQLVSHPLDQSEEAIEELIQAL
RQQTQKFPQTVFLATGIQDVLVSQEQVIVLQNGVPELDCFTGTGDLVGAL
VAALLGEGNAPMTAAVAAVSYFNLCGEKAKTKSQGLADFRQNTLNQLSLL
MKEKDWFEAVKGRVL
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 chain3dzv Chain B Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3dzv Crystal structure of 4-methyl-5-(beta-hydroxyethyl)thiazole kinase (NP_816404.1) from ENTEROCOCCUS FAECALIS V583 at 2.57 A resolution
Resolution2.57 Å
Binding residue
(original residue number in PDB)		T172 G173 D176 N189 V191 P192 L194 D195 T200 G201 N230
Binding residue
(residue number reindexed from 1)		T165 G166 D169 N182 V184 P185 L187 D188 T193 G194 N223
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.50: hydroxyethylthiazole kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004417 hydroxyethylthiazole kinase activity
GO:0005524 ATP binding
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3dzv, PDBe:3dzv, PDBj:3dzv
PDBsum3dzv
PubMed
UniProtQ830K4|THIM_ENTFA Hydroxyethylthiazole kinase (Gene Name=thiM)

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