Structure of PDB 5jic Chain A Binding Site BS02

Receptor Information
>5jic Chain A (length=269) Species: 196620 (Staphylococcus aureus subsp. aureus MW2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVGIDAGGTLIKIVQEQRTFKTELTKNIDQVVEWLNQQQIEKLCLTGGNA
GVIAENINIPAQIFVEFDAASQGLGILLKEQGHDLADYIFANVGTGTSLH
YFDGQSQRRVGGIGTGGGMIQGLGYLLSQITDYKQLTDMAQHGDRNTIDL
KVRHIYKDTEPPIPGDLTAANFGHVLHHLDADFTPSNKLAAVIGVVGEVV
TTMAITVAREFKTENIVYIGSSFHNNALLRKVVEDYTVLRGCKPYYVENG
AFSGAIGALYLEKHHHHHH
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 chain5jic Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5jic Discovery of Potent Pantothenamide Inhibitors of Staphylococcus aureus Pantothenate Kinase through a Minimal SAR Study: Inhibition Is Due to Trapping of the Product.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		E70 G100 R113 G116 I117
Binding residue
(residue number reindexed from 1)		E66 G96 R109 G112 I113
Annotation score2
Binding affinityMOAD: ic50=0.13uM
PDBbind-CN: -logKd/Ki=6.89,IC50=0.13uM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5jic, PDBe:5jic, PDBj:5jic
PDBsum5jic
PubMed27759386
UniProtQ2FWC7|COAW_STAA8 Type II pantothenate kinase (Gene Name=coaW)

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