Structure of PDB 6awh Chain B Binding Site BS03

Receptor Information
>6awh Chain B (length=264) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKVGIDAGGTLIKIVQEQDQRTFKTELTKNIDQVVEWLNQQQIEKLCLTG
GNAGVIAENINIPAQIFVEFDAASQGLGILLKEQGHDLADYIFANVGTGT
SLHYFDGQSQRRVGGIGTGGGMIQGLGYLLSQITDYKQLTDMAQHGDRNT
IDLKVRHIYKDTEPPIPGDLTAANFGHVLHHLDADFTPSNKLAAVIGVVG
EVVTTMAITVAREFKTENIVYIGSSFHNNALLRKVVEDYTVLRGCKPYYV
ENGAFSGAIGALYL
Ligand information
Ligand IDN7G
InChIInChI=1S/C15H30N2O4/c1-15(2,3)13(19)14(20)17-10-8-12(18)16-9-6-5-7-11-21-4/h13,19H,5-11H2,1-4H3,(H,16,18)(H,17,20)/t13-/m0/s1
InChIKeyNABPYAZEODOCAF-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COCCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)C
OpenEye OEToolkits 2.0.6CC(C)(C)C(C(=O)NCCC(=O)NCCCCCOC)O
OpenEye OEToolkits 2.0.6CC(C)(C)[C@H](C(=O)NCCC(=O)NCCCCCOC)O
ACDLabs 12.01CC(C)(C)C(O)C(NCCC(NCCCCCOC)=O)=O
CACTVS 3.385COCCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)C
FormulaC15 H30 N2 O4
Name(2R)-2-hydroxy-N-{3-[(5-methoxypentyl)amino]-3-oxopropyl}-3,3-dimethylbutanamide
ChEMBL
DrugBank
ZINC
PDB chain6awh Chain B Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6awh Structure-based identification of uncompetitive inhibitors for Staphylococcus aureus pantothenate kinase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L171 T172 A173 E202 Y240
Binding residue
(residue number reindexed from 1)		L170 T171 A172 E201 Y239
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.1.33: pantothenate kinase.
Gene Ontology
Molecular Function
GO:0004594 pantothenate kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
Biological Process
GO:0015937 coenzyme A biosynthetic process
GO:0016310 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:6awh, PDBe:6awh, PDBj:6awh
PDBsum6awh
PubMed
UniProtQ2FWC7|COAW_STAA8 Type II pantothenate kinase (Gene Name=coaW)

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