Structure of PDB 5i7f Chain A Binding Site BS02

Receptor Information

>5i7f Chain A (length=257) Species: 28450 (Burkholderia pseudomallei)

GFLDGKRILLTGLLSNRSIAYGIAKACKREGAELAFTYVGDRFKDRITEF
AAEFGSELVFPCDVADDAQIDALFASLKTHWDSLDGLVHSIGFAPREAIA
GDFLDGLTRENFRIAHDISAYSFPALAKAALPMLSDDASLLTLSYLGAER
AIPNYNTMGLAKAALEASVRYLAVSLGAKGVRVNAISAGPIKTLAASGIK
SFGKILDFVESNSPLKRNVTIEQVGNAGAFLLSDLASGVTAEVMHVDSGF
NAVVGGM

Ligand information

• Ligand ID: 68O
• InChI: InChI=1S/C14H12F2O2/c1-2-9-7-12(17)14(8-11(9)16)18-13-6-4-3-5-10(13)15/h3-8,17H,2H2,1H3
• InChIKey: MUHZCNPYLSMOCX-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: CCc1cc(O)c(Oc2ccccc2F)cc1F
  ACDLabs 12.01: Fc1c(cccc1)Oc2cc(F)c(CC)cc2O
  OpenEye OEToolkits 2.0.4: CCc1cc(c(cc1F)Oc2ccccc2F)O
• Formula: C14 H12 F2 O2
• Name: 5-ethyl-4-fluoro-2-(2-fluorophenoxy)phenol
• ChEMBL: CHEMBL2178304
• ZINC: ZINC000095574586
• PDB chain: 5i7f Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5i7f Rationalizing the Binding Kinetics for the Inhibition of the Burkholderia pseudomallei FabI1 Enoyl-ACP Reductase.
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): G93 F94 Y146 Y156 A196 A197 I200 F203
• Binding residue (residue number reindexed from 1): G92 F93 Y145 Y155 A195 A196 I199 F202
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Y156 K163
• Catalytic site (residue number reindexed from 1): Y155 K162
• Enzyme Commision number: 1.3.1.9: enoyl-[acyl-carrier-protein] reductase (NADH).

Gene Ontology

Molecular Function

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

Biological Process

• GO:0006633 fatty acid biosynthetic process

External links

• PDB: RCSB:5i7f, PDBe:5i7f, PDBj:5i7f
• PDBsum: 5i7f
• PubMed: 28225601
• UniProt: A0A0H3HP34