Structure of PDB 6awi Chain D Binding Site BS01

Receptor Information

>6awi Chain D (length=266) Species: 1280 (Staphylococcus aureus)

MKVGIDAGGTLIKIVQEQDNQRTFKTELTKNIDQVVEWLNQQQIEKLCLT
GGNAGVIAENINIPAQIFVEFDAASQGLGILLKEQGHDLADYIFANVGTG
TSLHYFDGQSQRRVGGIGTGGGMIQGLGYLLSQITDYKQLTDMAQHGDRN
TIDLKVRHIYKDTEPPIPGDLTAANFGHVLHHLDADFTPSNKLAAVIGVV
GEVVTTMAITVAREFKTENIVYIGSSFHNNALLRKVVEDYTVLRGCKPYY
VENGAFSGAIGALYLE

Ligand information

• Ligand ID: C0D
• InChI: InChI=1S/C14H28N2O3/c1-5-6-7-9-15-11(17)8-10-16-13(19)12(18)14(2,3)4/h12,18H,5-10H2,1-4H3,(H,15,17)(H,16,19)/t12-/m0/s1
• InChIKey: ZNKPIBQTIYRSDI-LBPRGKRZSA-N
• SMILES:
  CACTVS 3.385: CCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)C
  CACTVS 3.385: CCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)C
  OpenEye OEToolkits 2.0.6: CCCCCNC(=O)CCNC(=O)C(C(C)(C)C)O
  OpenEye OEToolkits 2.0.6: CCCCCNC(=O)CCNC(=O)[C@@H](C(C)(C)C)O
  ACDLabs 12.01: CC(C(O)C(=O)NCCC(=O)NCCCCC)(C)C
• Formula: C14 H28 N2 O3
• Name: (2R)-2-hydroxy-3,3-dimethyl-N-[3-oxo-3-(pentylamino)propyl]butanamide
• PDB chain: 6awi Chain C Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6awi Structure-based identification of uncompetitive inhibitors for Staphylococcus aureus pantothenate kinase.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): T172 A173 E202 Y240
• Binding residue (residue number reindexed from 1): T172 A173 E202 Y240
• Annotation 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:6awi, PDBe:6awi, PDBj:6awi
• PDBsum: 6awi
• UniProt: Q2FWC7|COAW_STAA8 Type II pantothenate kinase (Gene Name=coaW)