Structure of PDB 6awi Chain B Binding Site BS01

Receptor Information
>6awi Chain B (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 IDC0D
InChIInChI=1S/C14H28N2O3/c1-5-6-7-9-15-11(17)8-10-16-13(19)12(18)14(2,3)4/h12,18H,5-10H2,1-4H3,(H,15,17)(H,16,19)/t12-/m0/s1
InChIKeyZNKPIBQTIYRSDI-LBPRGKRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)C
CACTVS 3.385CCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)C
OpenEye OEToolkits 2.0.6CCCCCNC(=O)CCNC(=O)C(C(C)(C)C)O
OpenEye OEToolkits 2.0.6CCCCCNC(=O)CCNC(=O)[C@@H](C(C)(C)C)O
ACDLabs 12.01CC(C(O)C(=O)NCCC(=O)NCCCCC)(C)C
FormulaC14 H28 N2 O3
Name(2R)-2-hydroxy-3,3-dimethyl-N-[3-oxo-3-(pentylamino)propyl]butanamide
ChEMBL
DrugBank
ZINC
PDB chain6awi Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6awi Structure-based identification of uncompetitive inhibitors for Staphylococcus aureus pantothenate kinase.
Resolution1.8 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:6awi, PDBe:6awi, PDBj:6awi
PDBsum6awi
PubMed
UniProtQ2FWC7|COAW_STAA8 Type II pantothenate kinase (Gene Name=coaW)

[Back to BioLiP]