Structure of PDB 4nb4 Chain F Binding Site BS02

Receptor Information
>4nb4 Chain F (length=262) Species: 282458 (Staphylococcus aureus subsp. aureus MRSA252) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKVGIDAGGTLIKIVQEQDNQRTFKTELTKNIDQVVEWLNQQQLCLTGGN
AGVIAENINIPAQIFVEFDAASQGLGILLKEQGHDLADYIFANVGTGTSL
HYFDGQSQRRVGGIGTGGGMIQGLGYLLSQITDYKQLTDMAQHGDRNTID
LKVRHIYKDTEPPIPGDLTAANFGHVLHHLDADFTPSNKLAAVIGVVGEV
VTTMAITVAREFKTENIVYIGSSFHNNALLRKVVEDYTVLRGCKPYYVEN
GAFSGAIGALYL
Ligand information
Ligand IDSH3
InChIInChI=1S/C18H27N2O9P/c1-18(2,10-29-30(24,25)26)16(22)17(23)20-8-6-15(21)19-7-5-12-3-4-13-14(9-12)28-11-27-13/h3-4,9,16,22H,5-8,10-11H2,1-2H3,(H,19,21)(H,20,23)(H2,24,25,26)/t16-/m0/s1
InChIKeyOQCPPROGRWYIDC-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCc1ccc2c(c1)OCO2)O
CACTVS 3.385CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCc1ccc2OCOc2c1
OpenEye OEToolkits 1.7.6CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCc1ccc2c(c1)OCO2)O
CACTVS 3.385CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCc1ccc2OCOc2c1
ACDLabs 12.01O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCc1ccc2OCOc2c1
FormulaC18 H27 N2 O9 P
NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
ChEMBL
DrugBank
ZINCZINC000098209406
PDB chain4nb4 Chain F Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4nb4 Structural characterization of a new N-substituted pantothenamide bound to pantothenate kinases from Klebsiella pneumoniae and Staphylococcus aureus.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		T172 A173 E202 Y240
Binding residue
(residue number reindexed from 1)		T169 A170 E199 Y237
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4nb4, PDBe:4nb4, PDBj:4nb4
PDBsum4nb4
PubMed24470271
UniProtQ6G7I0|COAW_STAAS Type II pantothenate kinase (Gene Name=coaW)

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