Structure of PDB 1uh5 Chain B Binding Site BS01

Receptor Information

>1uh5 Chain B (length=287) Species: 5833 (Plasmodium falciparum)

NEDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNG
KFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTI
EDVANLIHQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSL
ISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVL
AYHLGRNYNIRINTISAGPLKSRAATAINTFIDYAIEYSEKYAPLRQKLL
STDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPD

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: 1uh5 Chain B Residue 602

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1uh5 Structural basis for the variation in triclosan affinity to enoyl reductases.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): A217 N218 A219 Y267 Y277 A319 A320
• Binding residue (residue number reindexed from 1): A122 N123 A124 Y172 Y182 A224 A225
• Annotation score: 1
• Binding affinity: BindingDB: IC50=200nM

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:1uh5, PDBe:1uh5, PDBj:1uh5
• PDBsum: 1uh5
• PubMed: 15381426
• UniProt: Q9BJJ9