Structure of PDB 6ebv Chain B Binding Site BS04

Receptor Information
>6ebv 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 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 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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PDB6ebv Structure-based identification of uncompetitive inhibitors for Staphylococcus aureus pantothenate kinase.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		T172 E202 Y240
Binding residue
(residue number reindexed from 1)		T172 E202 Y240
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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