Structure of PDB 5h70 Chain B Binding Site BS01

Receptor Information
>5h70 Chain B (length=207) Species: 273063 (Sulfurisphaera tokodaii str. 7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KGVLIAFEGIDGSGKSSQATLLKDWIELKRDVYLTEWNSSDWIHDIIKEA
KKKDLLTPLTFSLIHATDFSDRYERYILPMLKSGFIVISDRYIYTAYARD
SVRGVDIDWVKKLYSFAIKPDITFYIRVSPDIALERIKKSKRKIKPQEAG
ADIFPGLSPEEGFLKYQGLITEVYDKLVKDENFIVIDGTKTPKEIQIQIR
KFVGELI
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 chain5h70 Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5h70 Crystal structure of ADP bound dTMP kinase (st1543) from Sulfolobus Tokodaii Strain7
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G14 S15 G16 K17 S18 S19 R138 K192 P194
Binding residue
(residue number reindexed from 1)		G12 S13 G14 K15 S16 S17 R136 K190 P192
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.4.9: dTMP kinase.
Gene Ontology
Molecular Function
GO:0004798 thymidylate kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
Biological Process
GO:0006227 dUDP biosynthetic process
GO:0006233 dTDP biosynthetic process
GO:0006235 dTTP biosynthetic process
GO:0009165 nucleotide biosynthetic process
GO:0016310 phosphorylation
GO:0046940 nucleoside monophosphate phosphorylation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5h70, PDBe:5h70, PDBj:5h70
PDBsum5h70
PubMed
UniProtQ970Q8|KTHY2_SULTO Probable thymidylate kinase (Gene Name=tmk)

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