Structure of PDB 3nj8 Chain B Binding Site BS02

Receptor Information

>3nj8 Chain B (length=298) Species: 5811 (Toxoplasma gondii)

PIDLRGQTAFVAGVADSHGYGWAIAKHLASAGARVALGTWPPVLGLFQKS
LQSGRLDEDRKLPDGSLIEFAGVYPLDAAFDKPEDVPQDIKDNKRYAGVD
GYTIKEVAVKVKQDLGNIDILVHSLANGPEVTKPLLETSRKGYLAASSNS
AYSFVSLLQHFGPIMNEGGSAVTLSYLAAERVVPGYGGGMSSAKAALESD
TRTLAWEAGQKYGVRVNAISAGPLKSRAASAIKSFIDYAIDYSYNNAPLR
RDLHSDDVGGAALFLLSPLARAVSGVTLYVDNGLHAMGQAVDSRSMPP

Ligand information

• Ligand ID: NJ8
• InChI: InChI=1S/C16H14ClNO2/c1-2-3-11-4-7-16(14(19)9-11)20-15-6-5-12(10-18)8-13(15)17/h4-9,19H,2-3H2,1H3
• InChIKey: KUCPXASBGVCWFQ-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: Clc2cc(C#N)ccc2Oc1ccc(cc1O)CCC
  CACTVS 3.370: CCCc1ccc(Oc2ccc(cc2Cl)C#N)c(O)c1
  OpenEye OEToolkits 1.7.0: CCCc1ccc(c(c1)O)Oc2ccc(cc2Cl)C#N
• Formula: C16 H14 Cl N O2
• Name: 3-chloro-4-(2-hydroxy-4-propylphenoxy)benzonitrile
• ChEMBL: CHEMBL1234746
• ZINC: ZINC000058649988
• PDB chain: 3nj8 Chain B Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3nj8 Identification and development of novel inhibitors of Toxoplasma gondii enoyl reductase.
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): A129 N130 G131 Y179 Y189 A232
• Binding residue (residue number reindexed from 1): A126 N127 G128 Y176 Y186 A229
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Y189 K197
• Catalytic site (residue number reindexed from 1): Y186 K194
• 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:3nj8, PDBe:3nj8, PDBj:3nj8
• PDBsum: 3nj8
• PubMed: 20698542
• UniProt: Q6UCJ9