Structure of PDB 5ifl Chain J Binding Site BS01

Receptor Information

>5ifl Chain J (length=255) Species: 28450 (Burkholderia pseudomallei)

GFLDGKRILLTGLLSNRSIAYGIAKACKREGAELAFTYVGDRFKDRITEF
AAEFGSELVFPCDVADDAQIDALFASLKTHWDSLDGLVHSIGFAPREAIA
GDFLDGLTRENFRIAHDISAYSFPALAKAALPMLSDDASLLTLSYLGAER
AIPNYNTMGLAKAALEASVRYLAVSLGAKGVRVNAISAGPIKTLAASGIK
SFGKILDFVESNSPLKRNVTIEQVGNAGAFLLSDLASGVTAEVMHVDSGF
NAVVG

Ligand information

• Ligand ID: TCL
• InChI: InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
• InChIKey: XEFQLINVKFYRCS-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: Clc2cc(Cl)ccc2Oc1ccc(Cl)cc1O
  OpenEye OEToolkits 1.5.0: c1cc(c(cc1Cl)O)Oc2ccc(cc2Cl)Cl
  CACTVS 3.341: Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl
• Formula: C12 H7 Cl3 O2
• Name: TRICLOSAN
• ChEMBL: CHEMBL849
• DrugBank: DB08604
• ZINC: ZINC000000002216
• PDB chain: 5ifl Chain J Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5ifl 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 A95 I100 Y146 Y156 A196 I200 F203
• Binding residue (residue number reindexed from 1): G92 A94 I99 Y145 Y155 A195 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:5ifl, PDBe:5ifl, PDBj:5ifl
• PDBsum: 5ifl
• PubMed: 28225601
• UniProt: A0A0H3HP34