Structure of PDB 5i7v Chain A Binding Site BS02

Receptor Information

>5i7v Chain A (length=257) Species: 28450 (Burkholderia pseudomallei)

GFLDGKRILLTGLLSNRSIAYGIAKACKREGAELAFTYVGDRFKDRITEF
AAEFGSELVFPCDVADDAQIDALFASLKTHWDSLDGLVHSIGFAPREAIA
GDFLDGLTRENFRIAHDISAYSFPALAKAALPMLSDDASLLTLSYLGAER
AIPNYNTMGLAKAALEASVRYLAVSLGAKGVRVNAISAGPIKTLAASGIK
SFGKILDFVESNSPLKRNVTIEQVGNAGAFLLSDLASGVTAEVMHVDSGF
NAVVGGM

Ligand information

• Ligand ID: PV4
• InChI: InChI=1S/C15H16O2/c1-2-6-12-9-10-15(14(16)11-12)17-13-7-4-3-5-8-13/h3-5,7-11,16H,2,6H2,1H3
• InChIKey: JOZACDNAOCTHDN-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: CCCc1ccc(Oc2ccccc2)c(O)c1
  ACDLabs 12.01: O(c1ccccc1)c2ccc(cc2O)CCC
  OpenEye OEToolkits 1.9.2: CCCc1ccc(c(c1)O)Oc2ccccc2
• Formula: C15 H16 O2
• Name: 2-phenoxy-5-propyl-phenol
• ZINC: ZINC000034962079
• PDB chain: 5i7v Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5i7v Rationalizing the Binding Kinetics for the Inhibition of the Burkholderia pseudomallei FabI1 Enoyl-ACP Reductase.
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): G93 F94 Y146 Y156 M159 A196 F203
• Binding residue (residue number reindexed from 1): G92 F93 Y145 Y155 M158 A195 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:5i7v, PDBe:5i7v, PDBj:5i7v
• PDBsum: 5i7v
• PubMed: 28225601
• UniProt: A0A0H3HP34