Fluorine in PDB 7f61: Crystal Structure of Human Histamine Receptor H3R in Complex with Antagonist PF03654746

The structure of Crystal Structure of Human Histamine Receptor H3R in Complex with Antagonist PF03654746, PDB code: 7f61 was solved by X.Peng, H.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.90 / 2.60
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	71.124, 165.624, 42.651, 90, 90, 90
R / Rfree (%)	22.9 / 28.5

The binding sites of Fluorine atom in the Crystal Structure of Human Histamine Receptor H3R in Complex with Antagonist PF03654746 (pdb code 7f61). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Human Histamine Receptor H3R in Complex with Antagonist PF03654746, PDB code: 7f61:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human Histamine Receptor H3R in Complex with Antagonist PF03654746


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 Human Histamine Receptor H3R in Complex with Antagonist PF03654746 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:43.0 occ:1.00 FAB A:1IB501 0.0 43.0 1.0 CAT A:1IB501 1.2 43.8 1.0 CAS A:1IB501 2.3 43.5 1.0 CAL A:1IB501 2.3 46.6 1.0 CAP A:1IB501 2.7 43.3 1.0 OH A:TYR115 3.3 33.8 1.0 OH A:TYR374 3.4 46.5 1.0 CE1 A:PHE193 3.4 35.1 1.0 CAU A:1IB501 3.5 44.4 1.0 CAJ A:1IB501 3.6 46.1 1.0 CAO A:1IB501 3.6 38.2 1.0 NAD A:1IB501 3.7 40.6 1.0 CE1 A:TYR374 3.7 38.8 1.0 CZ A:PHE193 3.9 34.7 1.0 CZ A:TYR115 4.0 30.2 1.0 CZ A:TYR374 4.0 41.6 1.0 CAM A:1IB501 4.0 44.4 1.0 CE1 A:PHE398 4.0 27.1 1.0 CZ A:PHE398 4.1 29.4 1.0 CD1 A:PHE193 4.4 34.1 1.0 CE1 A:TYR115 4.4 30.0 1.0 SD A:MET378 4.5 36.1 1.0 CAN A:1IB501 4.7 38.7 1.0 CE2 A:TYR115 4.7 29.4 1.0 CAF A:1IB501 4.7 49.9 1.0 CE A:MET378 4.9 40.3 1.0 CD1 A:TYR374 4.9 40.4 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human Histamine Receptor H3R in Complex with Antagonist PF03654746


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 Human Histamine Receptor H3R in Complex with Antagonist PF03654746 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:67.7 occ:1.00 FAA A:1IB501 0.0 67.7 1.0 CAF A:1IB501 1.4 49.9 1.0 CAJ A:1IB501 2.3 46.1 1.0 CAI A:1IB501 2.4 47.5 1.0 CAH A:1IB501 2.6 48.0 1.0 CAG A:1IB501 2.8 47.4 1.0 CAL A:1IB501 3.0 46.6 1.0 CA A:TYR189 3.1 43.5 1.0 CD2 A:TYR189 3.1 47.1 1.0 CAM A:1IB501 3.2 44.4 1.0 O A:CYS188 3.2 44.1 1.0 CG A:TYR189 3.3 48.2 1.0 CB A:TYR189 3.5 45.0 1.0 CE2 A:TYR189 3.9 48.2 1.0 N A:TYR189 4.0 44.1 1.0 C A:CYS188 4.0 43.4 1.0 C A:TYR189 4.1 44.6 1.0 N A:ALA190 4.1 47.4 1.0 CAT A:1IB501 4.2 43.8 1.0 CD1 A:TYR189 4.2 48.0 1.0 CAU A:1IB501 4.4 44.4 1.0 CAK A:1IB501 4.4 51.0 1.0 CD2 A:PHE193 4.5 32.3 1.0 CE2 A:PHE193 4.5 33.8 1.0 CD2 A:LEU111 4.6 30.6 1.0 CZ A:TYR189 4.7 47.1 1.0 CG A:PHE193 4.7 33.5 1.0 CAS A:1IB501 4.8 43.5 1.0 CZ A:PHE193 4.8 34.7 1.0 CE1 A:TYR189 4.8 45.1 1.0 CD1 A:PHE193 4.9 34.1 1.0 CE1 A:PHE193 5.0 35.1 1.0

X.Peng, L.Yang, Z.Liu, S.Lou, S.Mei, M.Li, Z.Chen, H.Zhang. Structural Basis For Recognition of Antihistamine Drug By Human Histamine Receptor. Nat Commun V. 13 6105 2022.
ISSN: ESSN 2041-1723
PubMed: 36243875
DOI: 10.1038/S41467-022-33880-Y