Structure of PDB 4bnk Chain D Binding Site BS02

Receptor Information

>4bnk Chain D (length=254) Species: 158879 (Staphylococcus aureus subsp. aureus N315)

NLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLL
EQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDL
RGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEF
AVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVG
GFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGF
HAIK

Ligand information

• Ligand ID: FPL
• InChI: InChI=1S/C12H9FO2/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8,14H
• InChIKey: DEMPPYSGPXLMNG-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1ccc(cc1)Oc2ccc(cc2O)F
  ACDLabs 12.01: Fc2ccc(Oc1ccccc1)c(O)c2
  CACTVS 3.370: Oc1cc(F)ccc1Oc2ccccc2
• Formula: C12 H9 F O2
• Name: 5-fluoro-2-phenoxyphenol
• ChEMBL: CHEMBL149009
• PDB chain: 4bnk Chain D Residue 1258

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4bnk Rational Optimization of Drug-Target Residence Time: Insights from Inhibitor Binding to the S. Aureus Fabi Enzyme-Product Complex.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): Y147 Y157 M160 S197 A198 V201
• Binding residue (residue number reindexed from 1): Y145 Y155 M158 S195 A196 V199
• Annotation score: 1
• Binding affinity: MOAD: Ki=1.42nM

Enzymatic activity

• Catalytic site (original residue number in PDB): Y147 Y157 M160 K164 K199
• Catalytic site (residue number reindexed from 1): Y145 Y155 M158 K162 K197
• Enzyme Commision number: 1.3.1.39: enoyl-[acyl-carrier-protein] reductase (NADPH, Re-specific).

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0004318 enoyl-[acyl-carrier-protein] reductase (NADH) activity
• GO:0016491 oxidoreductase activity
• GO:0042802 identical protein binding
• GO:0141148 enoyl-[acyl-carrier-protein] reductase (NADPH) activity

Biological Process

• GO:0006633 fatty acid biosynthetic process

External links

• PDB: RCSB:4bnk, PDBe:4bnk, PDBj:4bnk
• PDBsum: 4bnk
• PubMed: 23697754
• UniProt: A0A0H3JLH9