Fluorine in PDB 4gs9: Crystal Structure of the High Affinity Heterodimer of HIF2 Alpha and Arnt C-Terminal Pas Domains in Complex with An Inactive Benzoxadiazole Antagonist

The structure of Crystal Structure of the High Affinity Heterodimer of HIF2 Alpha and Arnt C-Terminal Pas Domains in Complex with An Inactive Benzoxadiazole Antagonist, PDB code: 4gs9 was solved by T.H.Scheuermann, K.H.Gardner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.67 / 1.72
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	72.745, 83.054, 41.075, 90.00, 105.78, 90.00
R / Rfree (%)	17.4 / 20.2

The binding sites of Fluorine atom in the Crystal Structure of the High Affinity Heterodimer of HIF2 Alpha and Arnt C-Terminal Pas Domains in Complex with An Inactive Benzoxadiazole Antagonist (pdb code 4gs9). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of the High Affinity Heterodimer of HIF2 Alpha and Arnt C-Terminal Pas Domains in Complex with An Inactive Benzoxadiazole Antagonist, PDB code: 4gs9:

Fluorine binding site 1 out of 1 in the Crystal Structure of the High Affinity Heterodimer of HIF2 Alpha and Arnt C-Terminal Pas Domains in Complex with An Inactive Benzoxadiazole Antagonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the High Affinity Heterodimer of HIF2 Alpha and Arnt C-Terminal Pas Domains in Complex with An Inactive Benzoxadiazole Antagonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:29.3 occ:0.58 FAR A:0XB401 0.0 29.3 0.6 CAQ A:0XB401 1.3 20.1 0.6 CAP A:0XB401 2.3 21.1 0.6 CAI A:0XB401 2.3 25.8 0.6 HAP A:0XB401 2.6 25.3 0.6 HAI A:0XB401 2.6 30.9 0.6 HE1 A:TYR307 2.8 22.0 1.0 HG3 A:MET309 2.8 24.3 1.0 HE1 A:TYR281 2.9 35.5 1.0 HB2 A:MET309 3.2 27.6 1.0 SD A:MET309 3.2 33.1 1.0 HE3 A:MET309 3.2 38.8 1.0 CG A:MET309 3.3 20.2 1.0 CE1 A:TYR281 3.6 29.6 1.0 HD1 A:TYR281 3.6 37.1 1.0 CAH A:0XB401 3.6 20.7 0.6 CAO A:0XB401 3.6 27.0 0.6 HB2 A:PHE280 3.6 24.4 1.0 CE1 A:TYR307 3.7 18.4 1.0 HD11 A:LEU319 3.7 41.6 1.0 CE A:MET309 3.7 32.3 1.0 OH A:TYR307 3.7 21.8 1.0 CB A:MET309 3.8 23.0 1.0 HB1 A:ALA277 3.8 25.8 1.0 CD1 A:TYR281 3.9 30.9 1.0 CAG A:0XB401 4.1 18.2 0.6 HE1 A:MET309 4.1 38.8 1.0 HAF A:0XB401 4.2 17.0 0.6 CZ A:TYR307 4.2 17.1 1.0 HH A:TYR307 4.2 26.2 1.0 HG2 A:MET309 4.2 24.3 1.0 HD13 A:LEU319 4.2 41.6 1.0 HB3 A:PHE280 4.3 24.4 1.0 HZ A:PHE254 4.4 22.7 1.0 CD1 A:LEU319 4.4 34.7 1.0 CB A:PHE280 4.4 20.3 1.0 HA A:MET309 4.4 22.4 1.0 HB3 A:MET309 4.4 27.6 1.0 HAH A:0XB401 4.5 24.8 0.6 HE2 A:MET309 4.5 38.8 1.0 O A:ALA277 4.5 19.5 1.0 CZ A:TYR281 4.7 28.8 1.0 HD12 A:LEU319 4.7 41.6 1.0 CA A:MET309 4.7 18.7 1.0 NAN A:0XB401 4.7 36.7 0.6 CB A:ALA277 4.7 21.5 1.0 CD1 A:TYR307 4.8 20.9 1.0 HD1 A:TYR307 4.8 25.1 1.0 HA A:ALA277 4.9 23.9 1.0

J.L.Rogers, L.Bayeh, T.H.Scheuermann, J.Longgood, J.Key, J.Naidoo, L.Melito, C.Shokri, D.E.Frantz, R.K.Bruick, K.H.Gardner, J.B.Macmillan, U.K.Tambar. Development of Inhibitors of the Pas-B Domain of the Hif-2 Alpha Transcription Factor J.Med.Chem. V. 56 1739 2013.
ISSN: ISSN 0022-2623
PubMed: 23363003
DOI: 10.1021/JM301847Z