Structure of PDB 6awg Chain D Binding Site BS03

Receptor Information
>6awg Chain D (length=264) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKVGIDAGGTLIKIVQENQRTFKTELTKNIDQVVEWLNQQQIEKLCLTGG
NAGVIAENINIPAQIFVEFDAASQGLGILLKEQGHDLADYIFANVGTGTS
LHYFDGQSQRRVGGIGTGGGMIQGLGYLLSQITDYKQLTDMAQHGDRNTI
DLKVRHIYKDTEPPIPGDLTAANFGHVLHHLDADFTPSNKLAAVIGVVGE
VVTTMAITVAREFKTENIVYIGSSFHNNALLRKVVEDYTVLRGCKPYYVE
NGAFSGAIGALYLE
Ligand information
Ligand IDC0G
InChIInChI=1S/C17H24N2O5/c1-17(2,3)15(21)16(22)18-7-6-14(20)19-9-11-4-5-12-13(8-11)24-10-23-12/h4-5,8,15,21H,6-7,9-10H2,1-3H3,(H,18,22)(H,19,20)/t15-/m0/s1
InChIKeyCABNSQJZPOAZEV-HNNXBMFYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(C)[CH](O)C(=O)NCCC(=O)NCc1ccc2OCOc2c1
CACTVS 3.385CC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCc1ccc2OCOc2c1
OpenEye OEToolkits 2.0.6CC(C)(C)C(C(=O)NCCC(=O)NCc1ccc2c(c1)OCO2)O
OpenEye OEToolkits 2.0.6CC(C)(C)[C@H](C(=O)NCCC(=O)NCc1ccc2c(c1)OCO2)O
ACDLabs 12.01CC(C(O)C(=O)NCCC(=O)NCc2cc1OCOc1cc2)(C)C
FormulaC17 H24 N2 O5
Name(2R)-N-(3-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-3-oxopropyl)-2-hydroxy-3,3-dimethylbutanamide
ChEMBL
DrugBank
ZINC
PDB chain6awg Chain D Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6awg Structure-based identification of uncompetitive inhibitors for Staphylococcus aureus pantothenate kinase.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L171 T172 A173 E202 Y240
Binding residue
(residue number reindexed from 1)		L169 T170 A171 E200 Y238
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6awg, PDBe:6awg, PDBj:6awg
PDBsum6awg
PubMed
UniProtQ2FWC7|COAW_STAA8 Type II pantothenate kinase (Gene Name=coaW)

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