Structure of PDB 1nhw Chain A Binding Site BS02

Receptor Information

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

EDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGK
FDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIE
DVANLIHQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSLI
SLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLA
YHLGRNYNIRINTISAGPLKSRAATAINK

Ligand information

• Ligand ID: TCC
• InChI: InChI=1S/C12H9Cl2NO/c13-8-5-6-10(9(14)7-8)15-11-3-1-2-4-12(11)16/h1-7,15-16H
• InChIKey: PPZLXGFYVBKTGK-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1ccc(c(c1)Nc2ccc(cc2Cl)Cl)O
  CACTVS 3.341: Oc1ccccc1Nc2ccc(Cl)cc2Cl
  ACDLabs 10.04: Clc2cc(Cl)ccc2Nc1ccccc1O
• Formula: C12 H9 Cl2 N O
• Name: 2-(2,4-DICHLORO-PHENYLAMINO)-PHENOL
• ZINC: ZINC000002047635
• PDB chain: 1nhw Chain A Residue 600

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1nhw Structural Elucidation of the Specificity of the Antibacterial Agent Triclosan for Malarial Enoyl Acyl Carrier Protein Reductase Year
• Resolution: 2.35 Å
• Binding residue (original residue number in PDB): A217 N218 A219 V222 Y277 A319 A320 I323
• Binding residue (residue number reindexed from 1): A121 N122 A123 V126 Y181 A223 A224 I227
• Annotation score: 1
• Binding affinity: MOAD: Ki=14.3uM
  PDBbind-CN: -logKd/Ki=4.84,Ki=14.3uM

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