Structure of PDB 1nnu Chain A Binding Site BS02

Receptor Information

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

EDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGK
FDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIE
DVANLIHQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSLI
SLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLA
YHLGRNYNIRINTISAGPLKSRAATAINK

Ligand information

• Ligand ID: TCT
• InChI: InChI=1S/C16H11ClO3/c17-12-3-6-16(15(19)9-12)20-14-5-2-10-7-13(18)4-1-11(10)8-14/h1-9,18-19H
• InChIKey: JPSDMABQCFCGLC-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: Oc1ccc2cc(Oc3ccc(Cl)cc3O)ccc2c1
  OpenEye OEToolkits 1.5.0: c1cc(cc2c1cc(cc2)Oc3ccc(cc3O)Cl)O
  ACDLabs 10.04: Clc3cc(O)c(Oc2cc1ccc(O)cc1cc2)cc3
• Formula: C16 H11 Cl O3
• Name: 6-(4-CHLORO-2-HYDROXY-PHENOXY)-NAPHTHALEN-2-OL
• ZINC: ZINC000002047609
• PDB chain: 1nnu Chain A Residue 500

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1nnu Structural Elucidation of the Specificity of the Antibacterial Agent Triclosan for Malarial Enoyl Acyl Carrier Protein Reductase
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): A217 A219 V222 Y267 Y277 A319 I323
• Binding residue (residue number reindexed from 1): A121 A123 V126 Y171 Y181 A223 I227
• Annotation score: 1
• Binding affinity: MOAD: Ki=0.15uM
  PDBbind-CN: -logKd/Ki=6.82,Ki=0.15uM

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:1nnu, PDBe:1nnu, PDBj:1nnu
• PDBsum: 1nnu
• PubMed: 11792710
• UniProt: Q9BH77