Structure of PDB 2o2y Chain A Binding Site BS02

Receptor Information

>2o2y Chain A (length=290) Species: 36329 (Plasmodium falciparum 3D7)

DICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKF
DNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIED
VANLIHQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSLIS
LCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAY
HLGRNYNIRINTISAGPLKSRAATAINYTFIDYAIEYSEKYAPLRQKLLS
TDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDDIYR

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: 2o2y Chain A Residue 705

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2o2y Studies of Toxoplasma gondii and Plasmodium falciparum enoyl acyl carrier protein reductase and implications for the development of antiparasitic agents
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): A134 N135 A136 Y184 Y194 A236 A237
• Binding residue (residue number reindexed from 1): A120 N121 A122 Y170 Y180 A222 A223
• Annotation score: 1
• Binding affinity: MOAD: Ki=0.4nM
  BindingDB: IC50=49nM

Enzymatic activity

• Catalytic site (original residue number in PDB): Y194 K202
• Catalytic site (residue number reindexed from 1): Y180 K188
• 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:2o2y, PDBe:2o2y, PDBj:2o2y
• PDBsum: 2o2y
• PubMed: 17327670
• UniProt: Q9BH77