Structure of PDB 2op1 Chain A Binding Site BS02

Receptor Information

>2op1 Chain A (length=277) Species: 5833 (Plasmodium falciparum)

EDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGK
FDNDMIIDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDV
ANLIHQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSLISL
CKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYH
LGRNYNIRINTISAGPLKSTFIDYAIEYSEKYAPLRQKLLSTDIGSVASF
LLSRESRAITGQTIYVDNGLNIMFLPD

Ligand information

• Ligand ID: 8PC
• InChI: InChI=1S/C18H13Cl2NO2/c19-13-5-7-17(15(20)11-13)23-18-6-4-12(10-16(18)22)9-14-3-1-2-8-21-14/h1-8,10-11,22H,9H2
• InChIKey: AOVDSWPGWPRTSR-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: Oc1cc(Cc2ccccn2)ccc1Oc3ccc(Cl)cc3Cl
  OpenEye OEToolkits 1.5.0: c1ccnc(c1)Cc2ccc(c(c2)O)Oc3ccc(cc3Cl)Cl
  ACDLabs 10.04: Clc3ccc(Oc1ccc(cc1O)Cc2ncccc2)c(Cl)c3
• Formula: C18 H13 Cl2 N O2
• Name: 2-(2,4-DICHLOROPHENOXY)-5-(PYRIDIN-2-YLMETHYL)PHENOL
• ChEMBL: CHEMBL260585
• DrugBank: DB07287
• ZINC: ZINC000029060814
• PDB chain: 2op1 Chain A Residue 500

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2op1 X-ray structural analysis of Plasmodium falciparum enoyl acyl carrier protein reductase as a pathway toward the optimization of triclosan antimalarial efficacy
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): A217 N218 A219 V222 Y267 Y277 F368 I369 A372
• Binding residue (residue number reindexed from 1): A119 N120 A121 V124 Y169 Y179 F221 I222 A225
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Y277 K285
• Catalytic site (residue number reindexed from 1): Y179 K187
• 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:2op1, PDBe:2op1, PDBj:2op1
• PDBsum: 2op1
• PubMed: 17567585
• UniProt: Q9BH77