Structure of PDB 6awg Chain C Binding Site BS02

Receptor Information
>6awg Chain C (length=266) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKVGIDAGGTLIKIVQEQDNQRTFKTELTKNIDQVVEWLNQQQIEKLCLT
GGNAGVIAENINIPAQIFVEFDAASQGLGILLKEQGHDLADYIFANVGTG
TSLHYFDGQSQRRVGGIGTGGGMIQGLGYLLSQITDYKQLTDMAQHGDRN
TIDLKVRHIYKDTEPPIPGDLTAANFGHVLHHLDADFTPSNKLAAVIGVV
GEVVTTMAITVAREFKTENIVYIGSSFHNNALLRKVVEDYTVLRGCKPYY
VENGAFSGAIGALYLE
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 C 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)		T172 A173 E202 Y240
Binding residue
(residue number reindexed from 1)		T172 A173 E202 Y240
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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