Structure of PDB 5xai Chain A Binding Site BS01

Receptor Information
>5xai Chain A (length=194) Species: 224324 (Aquifex aeolicus VF5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLIAFEGIDGSGKTTQAKKLYEYLKQKGYFVSLYREPGGTKVGEVLREIL
LTEELDERTELLLFEASRSKLIEEKIIPDLKRDKVVILDRFVLSTIAYQG
YGKGLDVEFIKNLNEFATRGVKPDITLLLDIPVDIALRRLKEKNRFENKE
FLEKVRKGFLELAKEEENVVVIDASGEEEEVFKEILRALSGVLR
Ligand information
Ligand IDPO4
InChIInChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
InChIKeyNBIIXXVUZAFLBC-UHFFFAOYSA-K
SMILES
SoftwareSMILES
CACTVS 3.341[O-][P]([O-])([O-])=O
ACDLabs 10.04[O-]P([O-])([O-])=O
OpenEye OEToolkits 1.5.0[O-]P(=O)([O-])[O-]
FormulaO4 P
NamePHOSPHATE ION
ChEMBL
DrugBankDB14523
ZINC
PDB chain5xai Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5xai Structural studies of a hyperthermophilic thymidylate kinase enzyme reveal conformational substates along the reaction coordinate
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G10 G12 K13 T14
Binding residue
(residue number reindexed from 1)		G10 G12 K13 T14
Annotation score1
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
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5xai, PDBe:5xai, PDBj:5xai
PDBsum5xai
PubMed28627020
UniProtO67099|KTHY_AQUAE Thymidylate kinase (Gene Name=tmk)

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