Structure of PDB 8ck4 Chain A Binding Site BS01

Receptor Information

>8ck4 Chain A (length=109) Species: 9606 (Homo sapiens)

EFKGLDSKTFLSEHSMDMKFTYCDDRITELIGYHPEELLGRSAYEFYHAL
DSENMTKSHQNLCTKGQVVSGQYRMLAKHGGYVWLETQGTVIYNPQCIMC
VNYVLSEIE

Ligand information

• Ligand ID: UY3
• InChI: InChI=1S/C15H12F4O3S2/c1-24(21,22)14-11-10(2-3-15(18,19)13(11)20)12(23-14)7-4-8(16)6-9(17)5-7/h4-6,13,20H,2-3H2,1H3/t13-/m0/s1
• InChIKey: SSIWQCYLGHKCQZ-ZDUSSCGKSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CS(=O)(=O)c1c2c(c(s1)c3cc(cc(c3)F)F)CCC([C@H]2O)(F)F
  CACTVS 3.385: C[S](=O)(=O)c1sc(c2CCC(F)(F)[C@@H](O)c12)c3cc(F)cc(F)c3
  CACTVS 3.385: C[S](=O)(=O)c1sc(c2CCC(F)(F)[CH](O)c12)c3cc(F)cc(F)c3
  OpenEye OEToolkits 2.0.7: CS(=O)(=O)c1c2c(c(s1)c3cc(cc(c3)F)F)CCC(C2O)(F)F
• Formula: C15 H12 F4 O3 S2
• Name: (4~{S})-1-[3,5-bis(fluoranyl)phenyl]-5,5-bis(fluoranyl)-3-methylsulfonyl-6,7-dihydro-4~{H}-2-benzothiophen-4-ol
• PDB chain: 8ck4 Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8ck4 Discovery of Cycloalkyl[ c ]thiophenes as Novel Scaffolds for Hypoxia-Inducible Factor-2 alpha Inhibitors.
• Resolution: 2.29 Å
• Binding residue (original residue number in PDB): H248 M252 F254 A277 Y281 H293 S304 Y307 M309 T321 I337 C339 N341
• Binding residue (residue number reindexed from 1): H14 M18 F20 A43 Y47 H59 S70 Y73 M75 T87 I98 C100 N102
• Annotation score: 1

External links

• PDB: RCSB:8ck4, PDBe:8ck4, PDBj:8ck4
• PDBsum: 8ck4
• PubMed: 37403966
• UniProt: Q99814|EPAS1_HUMAN Endothelial PAS domain-containing protein 1 (Gene Name=EPAS1)