Fluorine in PDB 8ck8: Structure of HIF2A-Arnt Heterodimer in Complex with (S)-1- Cyclohexyloxy-5,5-Difluoro-3-Methanesulfonyl-5,6-Dihydro-4H- Cyclopenta[C]Thiophen-4-Ol

The structure of Structure of HIF2A-Arnt Heterodimer in Complex with (S)-1- Cyclohexyloxy-5,5-Difluoro-3-Methanesulfonyl-5,6-Dihydro-4H- Cyclopenta[C]Thiophen-4-Ol, PDB code: 8ck8 was solved by D.Musil, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.72 / 2.30
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	72.353, 83.731, 41.17, 90, 106.7, 90
R / Rfree (%)	20.1 / 27.6

The binding sites of Fluorine atom in the Structure of HIF2A-Arnt Heterodimer in Complex with (S)-1- Cyclohexyloxy-5,5-Difluoro-3-Methanesulfonyl-5,6-Dihydro-4H- Cyclopenta[C]Thiophen-4-Ol (pdb code 8ck8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of HIF2A-Arnt Heterodimer in Complex with (S)-1- Cyclohexyloxy-5,5-Difluoro-3-Methanesulfonyl-5,6-Dihydro-4H- Cyclopenta[C]Thiophen-4-Ol, PDB code: 8ck8:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of HIF2A-Arnt Heterodimer in Complex with (S)-1- Cyclohexyloxy-5,5-Difluoro-3-Methanesulfonyl-5,6-Dihydro-4H- Cyclopenta[C]Thiophen-4-Ol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of HIF2A-Arnt Heterodimer in Complex with (S)-1- Cyclohexyloxy-5,5-Difluoro-3-Methanesulfonyl-5,6-Dihydro-4H- Cyclopenta[C]Thiophen-4-Ol within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:28.3 occ:1.00 F18 A:UYF401 0.0 28.3 1.0 C14 A:UYF401 1.4 27.7 1.0 F19 A:UYF401 2.1 27.3 1.0 C9 A:UYF401 2.4 27.4 1.0 C13 A:UYF401 2.4 27.7 1.0 H28 A:UYF401 2.5 27.4 0.0 O17 A:UYF401 2.7 27.6 1.0 H29 A:UYF401 2.9 27.4 0.0 H34 A:UYF401 3.0 27.7 0.0 CA A:MET252 3.4 22.9 1.0 CG A:MET252 3.4 27.6 1.0 ND1 A:HIS293 3.4 35.9 1.0 CE1 A:HIS293 3.4 36.4 1.0 CD1 A:ILE337 3.4 25.4 1.0 C4 A:UYF401 3.6 27.4 1.0 C8 A:UYF401 3.6 27.7 1.0 CB A:MET252 3.7 24.1 1.0 H37 A:UYF401 3.7 27.6 0.0 N A:MET252 4.0 23.1 1.0 CB A:HIS248 4.2 17.9 1.0 C A:MET252 4.4 21.9 1.0 O A:SER249 4.5 20.8 1.0 CG A:HIS248 4.5 19.6 1.0 O A:MET252 4.6 21.4 1.0 SD A:MET252 4.6 34.8 1.0 CG2 A:ILE337 4.6 24.4 1.0 CG1 A:ILE337 4.6 24.8 1.0 NE2 A:HIS293 4.7 36.3 1.0 CB A:ILE337 4.7 24.4 1.0 CG A:HIS293 4.7 34.0 1.0 CE A:MET252 4.9 34.0 1.0 C2 A:UYF401 4.9 27.1 1.0 C10 A:UYF401 4.9 28.1 1.0 ND1 A:HIS248 4.9 21.3 1.0 CD2 A:HIS248 5.0 20.4 1.0

Fluorine binding site 2 out of 2 in the Structure of HIF2A-Arnt Heterodimer in Complex with (S)-1- Cyclohexyloxy-5,5-Difluoro-3-Methanesulfonyl-5,6-Dihydro-4H- Cyclopenta[C]Thiophen-4-Ol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of HIF2A-Arnt Heterodimer in Complex with (S)-1- Cyclohexyloxy-5,5-Difluoro-3-Methanesulfonyl-5,6-Dihydro-4H- Cyclopenta[C]Thiophen-4-Ol within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:27.3 occ:1.00 F19 A:UYF401 0.0 27.3 1.0 C14 A:UYF401 1.4 27.7 1.0 F18 A:UYF401 2.1 28.3 1.0 C9 A:UYF401 2.4 27.4 1.0 C13 A:UYF401 2.4 27.7 1.0 H34 A:UYF401 2.5 27.7 0.0 H29 A:UYF401 2.5 27.4 0.0 CG2 A:ILE337 3.0 24.4 1.0 C8 A:UYF401 3.0 27.7 1.0 C4 A:UYF401 3.0 27.4 1.0 H28 A:UYF401 3.3 27.4 0.0 CB A:ILE337 3.5 24.4 1.0 CD2 A:HIS248 3.5 20.4 1.0 CG A:HIS248 3.5 19.6 1.0 CD1 A:ILE337 3.6 25.4 1.0 CB A:HIS248 3.6 17.9 1.0 O17 A:UYF401 3.6 27.6 1.0 SG A:CYS339 3.6 22.5 1.0 CG1 A:ILE337 4.1 24.8 1.0 H40 A:UYF401 4.2 29.6 0.0 C10 A:UYF401 4.2 28.1 1.0 C2 A:UYF401 4.2 27.1 1.0 H37 A:UYF401 4.3 27.6 0.0 NE2 A:HIS248 4.3 21.3 1.0 ND1 A:HIS248 4.4 21.3 1.0 CD2 A:LEU296 4.7 36.7 1.0 H38 A:UYF401 4.7 29.6 0.0 CE1 A:HIS248 4.7 21.6 1.0 O A:ILE337 4.8 22.0 1.0 C22 A:UYF401 4.8 29.6 1.0 CA A:ILE337 4.9 24.4 1.0 ND1 A:HIS293 4.9 35.9 1.0 CA A:HIS248 4.9 17.5 1.0 CA A:MET252 4.9 22.9 1.0 O1 A:UYF401 5.0 26.9 1.0

H.P.Buchstaller, A.Sala-Hojman, M.Leiendecker, J.Albers, U.Anlauf, N.Berges, L.Dong, T.Fuchss, M.Germann, T.Knehans, M.Krier, M.Lecomte, D.Muller, S.R.Muller, B.Leuthner, R.Lindemann, D.Musil, M.Nowak, V.Reither, C.Rettig, C.E.M.Schindler, U.Pakulska, D.Spuck, A.Wegener, A.Zarebski. Discovery of Cycloalkyl[ C ]Thiophenes As Novel Scaffolds For Hypoxia-Inducible Factor-2 Alpha Inhibitors. J.Med.Chem. 2023.
ISSN: ISSN 0022-2623
PubMed: 37403966
DOI: 10.1021/ACS.JMEDCHEM.3C00332