Fluorine in PDB 3h82: Crystal Structure of the High Affinity Heterodimer of HIF2 Alpha and Arnt C-Terminal Pas Domains with the Artificial Ligand THS020

The structure of Crystal Structure of the High Affinity Heterodimer of HIF2 Alpha and Arnt C-Terminal Pas Domains with the Artificial Ligand THS020, PDB code: 3h82 was solved by J.M.Key, T.H.Scheuermann, P.C.Anderson, V.Daggett, K.H.Gardner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.44 / 1.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	40.889, 70.280, 42.348, 90.00, 108.68, 90.00
R / Rfree (%)	19.4 / 23.4

The binding sites of Fluorine atom in the Crystal Structure of the High Affinity Heterodimer of HIF2 Alpha and Arnt C-Terminal Pas Domains with the Artificial Ligand THS020 (pdb code 3h82). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of the High Affinity Heterodimer of HIF2 Alpha and Arnt C-Terminal Pas Domains with the Artificial Ligand THS020, PDB code: 3h82:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of the High Affinity Heterodimer of HIF2 Alpha and Arnt C-Terminal Pas Domains with the Artificial Ligand THS020


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 with the Artificial Ligand THS020 within 5.0Å range: probe atom residue distance (Å) B Occ A:F351 b:25.1 occ:1.00 FAB A:020351 0.0 25.1 1.0 CAC A:020351 1.3 21.6 1.0 FAA A:020351 2.0 27.4 1.0 FAG A:020351 2.2 23.3 1.0 CAD A:020351 2.4 18.0 1.0 CAE A:020351 2.9 15.7 1.0 CE A:MET289 3.1 17.4 1.0 CB A:SER292 3.3 17.7 1.0 CB A:SER304 3.4 14.4 1.0 CAH A:020351 3.6 16.3 1.0 OG A:SER292 4.0 18.6 1.0 CA A:SER304 4.1 14.7 1.0 CAF A:020351 4.2 16.5 1.0 SD A:MET289 4.3 19.5 1.0 O A:HOH82 4.5 21.3 1.0 CG1 A:VAL302 4.5 19.0 1.0 OG A:SER304 4.6 12.3 1.0 CA A:SER292 4.6 18.0 1.0 C A:SER292 4.7 17.0 1.0 N A:SER304 4.7 14.4 1.0 O A:MET289 4.7 20.4 1.0 CAI A:020351 4.8 17.5 1.0 N A:HIS293 4.8 17.8 1.0 OH A:TYR281 5.0 18.1 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of the High Affinity Heterodimer of HIF2 Alpha and Arnt C-Terminal Pas Domains with the Artificial Ligand THS020


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the High Affinity Heterodimer of HIF2 Alpha and Arnt C-Terminal Pas Domains with the Artificial Ligand THS020 within 5.0Å range: probe atom residue distance (Å) B Occ A:F351 b:23.3 occ:1.00 FAG A:020351 0.0 23.3 1.0 CAC A:020351 1.3 21.6 1.0 FAA A:020351 2.2 27.4 1.0 FAB A:020351 2.2 25.1 1.0 CAD A:020351 2.3 18.0 1.0 CAH A:020351 2.7 16.3 1.0 CAE A:020351 3.6 15.7 1.0 CG1 A:VAL302 3.7 19.0 1.0 N A:HIS293 3.8 17.8 1.0 CB A:SER292 3.8 17.7 1.0 C A:SER292 3.8 17.0 1.0 O A:SER292 3.9 17.9 1.0 CD2 A:LEU296 3.9 14.8 1.0 CA A:HIS293 3.9 20.1 1.0 CAI A:020351 4.1 17.5 1.0 CB A:LEU296 4.4 16.6 1.0 CA A:SER292 4.5 18.0 1.0 CB A:HIS293 4.5 21.5 1.0 OAR A:020351 4.7 21.9 1.0 CAF A:020351 4.7 16.5 1.0 O A:MET289 4.7 20.4 1.0 CG A:LEU296 4.9 14.8 1.0 NAQ A:020351 4.9 18.5 1.0 CAJ A:020351 4.9 17.1 1.0 CE A:MET289 4.9 17.4 1.0 CB A:VAL302 5.0 16.4 1.0 OG A:SER292 5.0 18.6 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of the High Affinity Heterodimer of HIF2 Alpha and Arnt C-Terminal Pas Domains with the Artificial Ligand THS020


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of the High Affinity Heterodimer of HIF2 Alpha and Arnt C-Terminal Pas Domains with the Artificial Ligand THS020 within 5.0Å range: probe atom residue distance (Å) B Occ A:F351 b:27.4 occ:1.00 FAA A:020351 0.0 27.4 1.0 CAC A:020351 1.3 21.6 1.0 FAB A:020351 2.0 25.1 1.0 FAG A:020351 2.2 23.3 1.0 CAD A:020351 2.3 18.0 1.0 CAE A:020351 2.9 15.7 1.0 CG1 A:VAL302 3.1 19.0 1.0 CAH A:020351 3.4 16.3 1.0 CB A:SER304 3.7 14.4 1.0 O A:THR321 4.0 13.2 1.0 CG2 A:THR321 4.1 12.5 1.0 N A:SER304 4.1 14.4 1.0 CA A:SER304 4.2 14.7 1.0 CB A:THR321 4.2 11.3 1.0 CAF A:020351 4.2 16.5 1.0 N A:GLY323 4.5 12.7 1.0 CB A:SER292 4.5 17.7 1.0 CAI A:020351 4.6 17.5 1.0 C A:THR321 4.6 12.1 1.0 CB A:VAL302 4.6 16.4 1.0 OG A:SER304 4.7 12.3 1.0 O A:VAL302 4.8 15.7 1.0 CA A:GLY323 4.8 12.6 1.0 CE A:MET289 4.9 17.4 1.0 CD2 A:LEU296 4.9 14.8 1.0 C A:VAL303 4.9 15.6 1.0 CAJ A:020351 4.9 17.1 1.0

J.Key, T.H.Scheuermann, P.C.Anderson, V.Daggett, K.H.Gardner. Principles of Ligand Binding Within A Completely Buried Cavity in HIF2ALPHA Pas-B J.Am.Chem.Soc. V. 131 17647 2009.
ISSN: ISSN 0002-7863
PubMed: 19950993
DOI: 10.1021/JA9073062