Structure of PDB 6ebv Chain C Binding Site BS03

Receptor Information
>6ebv Chain C (length=267) 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
VENGAFSGAIGALYLEK
Ligand information
Ligand ID27Q
InChIInChI=1S/C16H33N2O7P/c1-4-5-6-7-8-10-17-13(19)9-11-18-15(21)14(20)16(2,3)12-25-26(22,23)24/h14,20H,4-12H2,1-3H3,(H,17,19)(H,18,21)(H2,22,23,24)/t14-/m0/s1
InChIKeyQTSWMJJVYAHWSJ-AWEZNQCLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
CACTVS 3.385CCCCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.6CCCCCCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
ACDLabs 12.01O=P(OCC(C(O)C(=O)NCCC(=O)NCCCCCCC)(C)C)(O)O
OpenEye OEToolkits 1.7.6CCCCCCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
FormulaC16 H33 N2 O7 P
NameN-heptyl-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
ChEMBLCHEMBL4544837
DrugBank
ZINCZINC000098208105
PDB chain6ebv 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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PDB6ebv Structure-based identification of uncompetitive inhibitors for Staphylococcus aureus pantothenate kinase.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		E70 F71 R113 G116 I117
Binding residue
(residue number reindexed from 1)		E70 F71 R113 G116 I117
Annotation score2
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:6ebv, PDBe:6ebv, PDBj:6ebv
PDBsum6ebv
PubMed
UniProtQ2FWC7|COAW_STAA8 Type II pantothenate kinase (Gene Name=coaW)

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