Structure of PDB 5i9n Chain A Binding Site BS02

Receptor Information

>5i9n Chain A (length=261) Species: 28450 (Burkholderia pseudomallei)

GFLDGKRILLTGLLSNRSIAYGIAKACKREGAELAFTYVGDRFKDRITEF
AAEFGSELVFPCDVADDAQIDALFASLKTHWDSLDGLVHSIGFAPREAIA
GDFLDGLTRENFRIAHDISAYSFPALAKAALPMLSDDASLLTLSYLGAER
AIPNYNTMGLAKAALEASVRYLAVSLGAKGVRVNAISAGPIKTLAASGIK
SFGKILDFVESNSPLKRNVTIEQVGNAGAFLLSDLASGVTAEVMHVDSGF
NAVVGGMAGLE

Ligand information

• Ligand ID: 69J
• InChI: InChI=1S/C14H12FNO4/c1-2-9-7-12(17)14(8-10(9)15)20-13-6-4-3-5-11(13)16(18)19/h3-8,17H,2H2,1H3
• InChIKey: XQDRDJODNDLLTL-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: CCc1cc(O)c(Oc2ccccc2[N+]([O-])=O)cc1F
  ACDLabs 12.01: [O-][N+](=O)c1ccccc1Oc2cc(F)c(cc2O)CC
  OpenEye OEToolkits 2.0.4: CCc1cc(c(cc1F)Oc2ccccc2[N+](=O)[O-])O
• Formula: C14 H12 F N O4
• Name: 5-ethyl-4-fluoro-2-(2-nitrophenoxy)phenol
• ZINC: ZINC000584904941
• PDB chain: 5i9n Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5i9n Rationalizing the Binding Kinetics for the Inhibition of the Burkholderia pseudomallei FabI1 Enoyl-ACP Reductase.
• Resolution: 2.512 Å
• Binding residue (original residue number in PDB): G93 F94 Y146 Y156 A196 A197 F203
• Binding residue (residue number reindexed from 1): G92 F93 Y145 Y155 A195 A196 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:5i9n, PDBe:5i9n, PDBj:5i9n
• PDBsum: 5i9n
• PubMed: 28225601
• UniProt: A0A0H3HP34