Structure of PDB 3f4b Chain D Binding Site BS02

Receptor Information

>3f4b Chain D (length=289) Species: 5821 (Plasmodium berghei)

NEICFIAGVGDSNGYGWGIAKELSKRNVKVIFGVWPPVYNIFIKNLESGK
FDKDMIINNDNSKRMQILDVLPLDAGFDNYDDIDEDTKNNKRYNNLKNYS
IEEVANLIYNKYGKISMLVHSLANGREVQKSLLDTSRDGYLDAISKSSYS
LISLCKHFCKFMNSGGSVVSLTYQASQKVVPGYGGGMSSAKAALESDTRV
LAYYLGRKYNIRINTISAGPLKSRAATAIYSFIDYAIDYSEKYAPLKKKL
LSTDVGSVASFLLSKESSAVTGQTIYVDNGLNIMFGPDD

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: 3f4b Chain D Residue 500

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3f4b The fatty acid biosynthesis enzyme FabI plays a key role in the development of liver-stage malarial parasites.
• Resolution: 2.49 Å
• Binding residue (original residue number in PDB): A202 N203 G204 V207 Y252 Y262 A304 F332
• Binding residue (residue number reindexed from 1): A123 N124 G125 V128 Y173 Y183 A225 F232
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Y262 K270
• Catalytic site (residue number reindexed from 1): Y183 K191
• 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:3f4b, PDBe:3f4b, PDBj:3f4b
• PDBsum: 3f4b
• PubMed: 19064257
• UniProt: Q6TEI5