Structure of PDB 3lsy Chain B Binding Site BS02

Receptor Information

>3lsy Chain B (length=287) Species: 5833 (Plasmodium falciparum)

NEDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNG
KFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTI
EDVANLIHQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSL
ISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVL
AYHLGRNYNIRINTISAGPLKSRAATAINTFIDYAIEYSEKYAPLRQKLL
STDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPD

Ligand information

• Ligand ID: FT0
• InChI: InChI=1S/C13H10O3/c14-9-10-6-7-13(12(15)8-10)16-11-4-2-1-3-5-11/h1-9,15H
• InChIKey: MYXBTODVMFBVIC-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.352: Oc1cc(C=O)ccc1Oc2ccccc2
  OpenEye OEToolkits 1.7.0: c1ccc(cc1)Oc2ccc(cc2O)C=O
• Formula: C13 H10 O3
• Name: 3-hydroxy-4-phenoxybenzaldehyde
• ChEMBL: CHEMBL240949
• ZINC: ZINC000028871069
• PDB chain: 3lsy Chain B Residue 602

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3lsy X-ray crystallographic analysis of the complexes of enoyl acyl carrier protein reductase of Plasmodium falciparum with triclosan variants to elucidate the importance of different functional groups in enzyme inhibition
• Resolution: 2.85 Å
• Binding residue (original residue number in PDB): A217 Y277 M281 A320
• Binding residue (residue number reindexed from 1): A122 Y182 M186 A225
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Y277 K285
• Catalytic site (residue number reindexed from 1): Y182 K190
• Enzyme Commision number: 1.3.1.9: enoyl-[acyl-carrier-protein] reductase (NADH).

Gene Ontology

Molecular Function

• GO:0004318 enoyl-[acyl-carrier-protein] reductase (NADH) activity

Biological Process

• GO:0006633 fatty acid biosynthetic process

External links

• PDB: RCSB:3lsy, PDBe:3lsy, PDBj:3lsy
• PDBsum: 3lsy
• PubMed: 20503440
• UniProt: Q9BJJ9