Fluorine in PDB 3h7w: Crystal Structure of the High Affinity Heterodimer of HIF2 Alpha and Arnt C-Terminal Pas Domains with the Artificial Ligand THS017

The structure of Crystal Structure of the High Affinity Heterodimer of HIF2 Alpha and Arnt C-Terminal Pas Domains with the Artificial Ligand THS017, PDB code: 3h7w 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)	22.71 / 1.65
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	73.890, 82.727, 41.158, 90.00, 106.48, 90.00
R / Rfree (%)	19.7 / 23.6

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 THS017 (pdb code 3h7w). 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 THS017, PDB code: 3h7w:
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 THS017


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 THS017 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:30.2 occ:1.00 FAA A:0181 0.0 30.2 1.0 CAC A:0181 1.3 30.2 1.0 FAG A:0181 2.1 35.8 1.0 FAB A:0181 2.1 35.0 1.0 CAD A:0181 2.3 29.1 1.0 CAH A:0181 2.7 28.7 1.0 N A:HIS293 3.5 20.7 1.0 C A:SER292 3.6 20.3 1.0 CAE A:0181 3.6 29.2 1.0 CG1 A:VAL302 3.6 22.0 1.0 O A:SER292 3.7 20.7 1.0 CA A:HIS293 3.7 20.8 1.0 CB A:SER292 3.8 19.7 1.0 CD2 A:LEU296 3.9 19.9 1.0 CAI A:0181 4.1 29.2 1.0 CE A:MET252 4.2 31.2 1.0 CB A:LEU296 4.3 20.0 1.0 CA A:SER292 4.3 20.4 1.0 CB A:HIS293 4.4 21.2 1.0 O A:MET289 4.6 18.8 1.0 CAF A:0181 4.7 29.8 1.0 CG A:LEU296 4.8 18.7 1.0 CB A:VAL302 4.9 20.4 1.0 OAR A:0181 4.9 28.4 1.0 CAJ A:0181 4.9 28.6 1.0 NAQ A:0181 4.9 29.6 1.0 C A:HIS293 5.0 20.7 1.0 CE A:MET289 5.0 18.1 1.0 OG A:SER292 5.0 22.2 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 THS017


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 THS017 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:35.8 occ:1.00 FAG A:0181 0.0 35.8 1.0 CAC A:0181 1.3 30.2 1.0 FAA A:0181 2.1 30.2 1.0 FAB A:0181 2.1 35.0 1.0 CAD A:0181 2.3 29.1 1.0 CE A:MET289 3.0 18.1 1.0 CAE A:0181 3.1 29.2 1.0 CB A:SER292 3.2 19.7 1.0 CAH A:0181 3.3 28.7 1.0 O A:MET289 3.8 18.8 1.0 SD A:MET289 3.9 20.2 1.0 CB A:SER304 4.0 20.2 1.0 OG A:SER292 4.1 22.2 1.0 N A:HIS293 4.1 20.7 1.0 C A:SER292 4.2 20.3 1.0 CE A:MET252 4.2 31.2 1.0 CA A:SER292 4.3 20.4 1.0 CAF A:0181 4.3 29.8 1.0 CA A:MET289 4.4 17.8 1.0 C A:MET289 4.5 18.0 1.0 CAI A:0181 4.6 29.2 1.0 CB A:MET289 4.6 17.5 1.0 OH A:TYR281 4.6 17.8 1.0 CA A:SER304 4.7 20.4 1.0 CA A:HIS293 4.8 20.8 1.0 O A:SER292 4.8 20.7 1.0 CG A:MET289 4.9 17.6 1.0 CG1 A:VAL302 4.9 22.0 1.0 CAJ A:0181 5.0 28.6 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 THS017


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 THS017 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:35.0 occ:1.00 FAB A:0181 0.0 35.0 1.0 CAC A:0181 1.3 30.2 1.0 FAA A:0181 2.1 30.2 1.0 FAG A:0181 2.1 35.8 1.0 CAD A:0181 2.3 29.1 1.0 CAE A:0181 2.8 29.2 1.0 CG1 A:VAL302 3.2 22.0 1.0 CB A:SER304 3.3 20.2 1.0 CAH A:0181 3.5 28.7 1.0 CA A:SER304 3.8 20.4 1.0 CB A:SER292 3.9 19.7 1.0 N A:SER304 3.9 19.6 1.0 CAF A:0181 4.2 29.8 1.0 CE A:MET289 4.4 18.1 1.0 O A:THR321 4.4 16.8 1.0 OG A:SER304 4.5 18.9 1.0 CB A:VAL302 4.6 20.4 1.0 OG A:SER292 4.6 22.2 1.0 CAI A:0181 4.7 29.2 1.0 CG2 A:THR321 4.7 17.1 1.0 CB A:THR321 4.7 16.2 1.0 C A:VAL303 4.8 20.5 1.0 C A:SER292 4.8 20.3 1.0 CG2 A:VAL302 4.9 22.4 1.0 O A:SER292 4.9 20.7 1.0 CAJ A:0181 4.9 28.6 1.0 CA A:SER292 5.0 20.4 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