Structure of PDB 4m7y Chain B Binding Site BS01

Receptor Information
>4m7y Chain B (length=266) Species: 196620 (Staphylococcus aureus subsp. aureus MW2) [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 ID2GH
InChIInChI=1S/C14H29N2O7P/c1-4-5-6-8-15-11(17)7-9-16-13(19)12(18)14(2,3)10-23-24(20,21)22/h12,18H,4-10H2,1-3H3,(H,15,17)(H,16,19)(H2,20,21,22)/t12-/m0/s1
InChIKeyYNPRWOBMMGRKHD-LBPRGKRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
ACDLabs 12.01O=P(OCC(C(O)C(=O)NCCC(=O)NCCCCC)(C)C)(O)O
CACTVS 3.385CCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.6CCCCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
OpenEye OEToolkits 1.7.6CCCCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
FormulaC14 H29 N2 O7 P
NameN~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-pentyl-beta-alaninamide
ChEMBL
DrugBank
ZINCZINC000098208170
PDB chain4m7y Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4m7y Discovery of Potent Pantothenamide Inhibitors of Staphylococcus aureus Pantothenate Kinase through a Minimal SAR Study: Inhibition Is Due to Trapping of the Product.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		T172 A173 E202 Y240
Binding residue
(residue number reindexed from 1)		T172 A173 E202 Y240
Annotation score2
Binding affinityPDBbind-CN: -logKd/Ki=5.32,IC50=4.8uM
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:4m7y, PDBe:4m7y, PDBj:4m7y
PDBsum4m7y
PubMed27759386
UniProtQ8NVG0|COAW_STAAW Type II pantothenate kinase (Gene Name=coaW)

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