Structure of PDB 8w4u Chain A Binding Site BS01

Receptor Information

>8w4u Chain A (length=354) Species: 9606 (Homo sapiens)

RNAFYRKLQNFLYNVLERPRGWAFIYHAYVFLLVFSCLVLSVFSTIKEYE
KSSEGALYILEIVTIVVFGVEYFVRIWAAGCCCRYRGWRGRLKFARKPFC
VIDIMVLIASIAVLASALRSLRFLQILRMIRMDRRGGTWKLLGSVVYAHS
KELVTAWYIGFLCLILASFLVYLAEKGENDHFDTYADALWWGLITLTTIG
YGDKYPQTWNGRLLAATFTLIGVSFFALPAGILGSGFALKVQEQHRQKHF
EKRRNPAAGLIQSAWRFYATNLSRTDLHSTWQYYERTVGLKVSIRAVCVM
RFLVSKRKFKESLRPYDVMDVIEQYSAGHLDMLSRIKSLQSRVDQIVGRG
PAIT

Ligand information

• Ligand ID: 9MF
• InChI: InChI=1S/C20H21FN2O2/c1-5-10-23(13-16-6-8-17(21)9-7-16)18-11-14(2)19(15(3)12-18)22-20(24)25-4/h1,6-9,11-12H,10,13H2,2-4H3,(H,22,24)
• InChIKey: HXUBJZRAVCPBRH-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: Cc1cc(cc(c1NC(=O)OC)C)N(CC#C)Cc2ccc(cc2)F
  CACTVS 3.385: COC(=O)Nc1c(C)cc(cc1C)N(CC#C)Cc2ccc(F)cc2
• Formula: C20 H21 F N2 O2
• Name: methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynyl-amino]-2,6-dimethyl-phenyl]carbamate;
  HN37
• ChEMBL: CHEMBL5180351
• PDB chain: 8w4u Chain A Residue 801

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8w4u Ligand activation mechanisms of human KCNQ2 channel.
• Resolution: 3.3 Å
• Binding residue (original residue number in PDB): A235 W236 G239 F240 F304 F305
• Binding residue (residue number reindexed from 1): A156 W157 G160 F161 F225 F226
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0005216 monoatomic ion channel activity
• GO:0005249 voltage-gated potassium channel activity

Biological Process

• GO:0006811 monoatomic ion transport
• GO:0006813 potassium ion transport
• GO:0055085 transmembrane transport

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:8w4u, PDBe:8w4u, PDBj:8w4u
• PDBsum: 8w4u
• PubMed: 37857637
• UniProt: O43526|KCNQ2_HUMAN Potassium voltage-gated channel subfamily KQT member 2 (Gene Name=KCNQ2)