Structure of PDB 6avp Chain C Binding Site BS03

Receptor Information
>6avp Chain C (length=259) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VGIDAGGTLIKIVQERTFKTELTKNIDQVVEWLNQQQIEKLCLTGGNAGV
IAENINIPAQIFVEFDAASQGLGILLKEQGHDLADYIFANVGTGTSLHYF
DGQSQRRVGGIGTGGGMIQGLGYLLSQITDYKQLTDMAQHGDRNTIDLKV
RHIYKDTEPPIPGDLTAANFGHVLHHLDADFTPSNKLAAVIGVVGEVVTT
MAITVAREFKTENIVYIGSSFHNNALLRKVVEDYTVLRGCKPYYVENGAF
SGAIGALYL
Ligand information
Ligand IDN7E
InChIInChI=1S/C15H31N2O8P/c1-15(2,11-25-26(21,22)23)13(19)14(20)17-9-7-12(18)16-8-5-4-6-10-24-3/h13,19H,4-11H2,1-3H3,(H,16,18)(H,17,20)(H2,21,22,23)/t13-/m0/s1
InChIKeyFOBYDOXAQNKICH-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COCCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
ACDLabs 12.01OP(O)(=O)OCC(C(O)C(=O)NCCC(=O)NCCCCCOC)(C)C
OpenEye OEToolkits 2.0.4CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCCCCOC)O
CACTVS 3.385COCCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.4CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCCCCOC)O
FormulaC15 H31 N2 O8 P
NameN~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(5-methoxypentyl)-beta-alaninamide
ChEMBL
DrugBank
ZINCZINC000584905778
PDB chain6avp 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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PDB6avp Structure-based identification of uncompetitive inhibitors for Staphylococcus aureus pantothenate kinase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		E70 F71 G100 T101 R113 G116
Binding residue
(residue number reindexed from 1)		E64 F65 G94 T95 R107 G110
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:6avp, PDBe:6avp, PDBj:6avp
PDBsum6avp
PubMed
UniProtQ2FWC7|COAW_STAA8 Type II pantothenate kinase (Gene Name=coaW)

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