Structure of PDB 1nhg Chain A Binding Site BS02

Receptor Information

>1nhg Chain A (length=229) Species: 5833 (Plasmodium falciparum)

EDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGK
FDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIE
DVANLIHQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSLI
SLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLA
YHLGRNYNIRINTISAGPLKSRAATAINK

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: 1nhg Chain A Residue 500

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1nhg Structural Elucidation of the Specificity of the Antibacterial Agent Triclosan for Malarial Enoyl Acyl Carrier Protein Reductase
• Resolution: 2.43 Å
• Binding residue (original residue number in PDB): A217 N218 A219 Y267 Y277 A319 A320 I323
• Binding residue (residue number reindexed from 1): A121 N122 A123 Y171 Y181 A223 A224 I227
• Annotation score: 1
• Binding affinity: MOAD: Ki=0.05uM
  PDBbind-CN: -logKd/Ki=7.30,Ki=0.05uM
  BindingDB: IC50=49nM

Enzymatic activity

• Catalytic site (original residue number in PDB): Y277 K285
• Catalytic site (residue number reindexed from 1): Y181 K189
• 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:1nhg, PDBe:1nhg, PDBj:1nhg
• PDBsum: 1nhg
• PubMed: 11792710
• UniProt: Q9BH77