Structure of PDB 4eaq Chain A Binding Site BS01

Receptor Information
>4eaq Chain A (length=201) Species: 158878 (Staphylococcus aureus subsp. aureus Mu50) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FQSNAMSAFITFEGPEGSGKTTVINEVYHRLVKDYDVIMTREPGGVPTGE
EIRKIVLEMDIRTEAMLFAASRREHLVLKVIPALKEGKVVLCDRYIDSSL
AYQGYARGIGVEEVRALNEFAINGLYPDLTIYLNVSAEVGRERIIKNRLD
QEDLKFHEKVIEGYQEIIHNESQRFKSVNADQPLENVVEDTYQTIIKYLE
K
Ligand information
Ligand IDATM
InChIInChI=1S/C10H14N5O7P/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(22-8)4-21-23(18,19)20/h3,6-8H,2,4H2,1H3,(H,12,16,17)(H2,18,19,20)/t6-,7+,8+/m0/s1
InChIKeyOIFWQOKDSPDILA-XLPZGREQSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC1=CN([CH]2C[CH](N=[N+]=[N-])[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
ACDLabs 10.04O=C1NC(=O)N(C=C1C)C2OC(C(\N=[N+]=[N-])C2)COP(=O)(O)O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)N=[N+]=[N-]
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)N=[N+]=[N-]
CACTVS 3.341CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O
FormulaC10 H14 N5 O7 P
Name3'-AZIDO-3'-DEOXYTHYMIDINE-5'-MONOPHOSPHATE
ChEMBLCHEMBL257695
DrugBankDB03666
ZINCZINC000012503817
PDB chain4eaq Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4eaq Crystal structure of Thymidylate Kinase from Staphylococcus aureus in complex with 3'-Azido-3'-Deoxythymidine-5'-Monophosphate
Resolution1.85 Å
Binding residue
(original residue number in PDB)		E11 R36 F66 R70 R92 S97 Y100 Q101
Binding residue
(residue number reindexed from 1)		E16 R41 F68 R72 R94 S99 Y102 Q103
Annotation score2
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
GO:0016597 amino acid binding
GO:0016743 carboxyl- or carbamoyltransferase activity
Biological Process
GO:0006227 dUDP biosynthetic process
GO:0006233 dTDP biosynthetic process
GO:0006235 dTTP biosynthetic process
GO:0006520 amino acid metabolic 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:4eaq, PDBe:4eaq, PDBj:4eaq
PDBsum4eaq
PubMed
UniProtP65248|KTHY_STAAM Thymidylate kinase (Gene Name=tmk)

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