Structure of PDB 6awj Chain D Binding Site BS01

Receptor Information

>6awj Chain D (length=261) Species: 1280 (Staphylococcus aureus)

MKVGIDAGGTLIKIVQERTFKTELTKNIDQVVEWLNQQQIEKLCLTGGNA
GVIAENINIPAQIFVEFDAASQGLGILLKEQGHDLADYIFANVGTGTSLH
YFDGQSQRRVGGIGTGGGMIQGLGYLLSQITDYKQLTDMAQHGDRNTIDL
KVRHIYKDTEPPIPGDLTAANFGHVLHHLDADFTPSNKLAAVIGVVGEVV
TTMAITVAREFKTENIVYIGSSFHNNALLRKVVEDYTVLRGCKPYYVENG
AFSGAIGALYL

Ligand information

• Ligand ID: N7G
• InChI: InChI=1S/C15H30N2O4/c1-15(2,3)13(19)14(20)17-10-8-12(18)16-9-6-5-7-11-21-4/h13,19H,5-11H2,1-4H3,(H,16,18)(H,17,20)/t13-/m0/s1
• InChIKey: NABPYAZEODOCAF-ZDUSSCGKSA-N
• SMILES:
  CACTVS 3.385: COCCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)C
  OpenEye OEToolkits 2.0.6: CC(C)(C)C(C(=O)NCCC(=O)NCCCCCOC)O
  OpenEye OEToolkits 2.0.6: CC(C)(C)[C@H](C(=O)NCCC(=O)NCCCCCOC)O
  ACDLabs 12.01: CC(C)(C)C(O)C(NCCC(NCCCCCOC)=O)=O
  CACTVS 3.385: COCCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)C
• Formula: C15 H30 N2 O4
• Name: (2R)-2-hydroxy-N-{3-[(5-methoxypentyl)amino]-3-oxopropyl}-3,3-dimethylbutanamide
• PDB chain: 6awj Chain C Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6awj Structure-based identification of uncompetitive inhibitors for Staphylococcus aureus pantothenate kinase.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): T172 A173 E202 Y240
• Binding residue (residue number reindexed from 1): T168 A169 E198 Y236
• Annotation score: 1

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

External links

• PDB: RCSB:6awj, PDBe:6awj, PDBj:6awj
• PDBsum: 6awj
• UniProt: Q2FWC7|COAW_STAA8 Type II pantothenate kinase (Gene Name=coaW)