Fluorine in PDB 8pdc: Complex of Histidine-Containing Phosphotransfer Protein and Receiver Domain of Hybrid Histidine Kinase 6 From Chaetomium Thermophilum

The structure of Complex of Histidine-Containing Phosphotransfer Protein and Receiver Domain of Hybrid Histidine Kinase 6 From Chaetomium Thermophilum, PDB code: 8pdc was solved by F.Paredes-Martinez, P.Casino, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.15 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.251, 57.469, 68.975, 90, 90, 90
R / Rfree (%)	22 / 26.8

The structure of Complex of Histidine-Containing Phosphotransfer Protein and Receiver Domain of Hybrid Histidine Kinase 6 From Chaetomium Thermophilum also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Fluorine atom in the Complex of Histidine-Containing Phosphotransfer Protein and Receiver Domain of Hybrid Histidine Kinase 6 From Chaetomium Thermophilum (pdb code 8pdc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Complex of Histidine-Containing Phosphotransfer Protein and Receiver Domain of Hybrid Histidine Kinase 6 From Chaetomium Thermophilum, PDB code: 8pdc:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Complex of Histidine-Containing Phosphotransfer Protein and Receiver Domain of Hybrid Histidine Kinase 6 From Chaetomium Thermophilum


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Complex of Histidine-Containing Phosphotransfer Protein and Receiver Domain of Hybrid Histidine Kinase 6 From Chaetomium Thermophilum within 5.0Å range: probe atom residue distance (Å) B Occ A:F1302 b:29.4 occ:1.00 F1 A:BEF1302 0.0 29.4 1.0 BE A:BEF1302 1.5 29.8 1.0 MG A:MG1301 2.0 33.6 1.0 F2 A:BEF1302 2.4 31.6 1.0 F3 A:BEF1302 2.6 28.5 1.0 OD2 A:ASP1221 2.7 31.0 1.0 O A:HOH1403 2.7 33.2 1.0 OD1 A:ASP1221 2.7 31.2 1.0 O A:GLN1223 2.9 34.6 1.0 O A:HOH1402 2.9 26.0 1.0 CG A:ASP1221 3.0 31.5 1.0 O B:HOH206 3.3 39.2 1.0 CD2 B:HIS105 3.4 36.1 1.0 NE2 B:HIS105 3.5 36.3 1.0 CB A:GLN1223 3.6 37.1 1.0 N A:GLN1223 3.7 34.8 1.0 C A:GLN1223 3.8 34.0 1.0 CA A:GLN1223 3.9 35.7 1.0 OD1 A:ASP1172 3.9 33.5 1.0 O B:HOH201 4.2 29.6 1.0 CB A:ASP1221 4.5 31.6 1.0 NZ A:LYS1271 4.6 45.3 1.0 CG A:GLN1223 4.6 40.5 1.0 CG B:HIS105 4.7 34.7 1.0 N A:ILE1222 4.7 32.8 1.0 CE1 B:HIS105 4.8 35.8 1.0 OD1 A:ASP1171 4.9 38.6 1.0 CG A:ASP1172 4.9 33.0 1.0 C A:ILE1222 4.9 34.9 1.0

Fluorine binding site 2 out of 3 in the Complex of Histidine-Containing Phosphotransfer Protein and Receiver Domain of Hybrid Histidine Kinase 6 From Chaetomium Thermophilum


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Complex of Histidine-Containing Phosphotransfer Protein and Receiver Domain of Hybrid Histidine Kinase 6 From Chaetomium Thermophilum within 5.0Å range: probe atom residue distance (Å) B Occ A:F1302 b:31.6 occ:1.00 F2 A:BEF1302 0.0 31.6 1.0 BE A:BEF1302 1.5 29.8 1.0 F1 A:BEF1302 2.4 29.4 1.0 F3 A:BEF1302 2.5 28.5 1.0 OD1 A:ASP1221 2.5 31.2 1.0 O B:HOH206 2.6 39.2 1.0 NZ A:LYS1271 3.0 45.3 1.0 NE2 B:HIS105 3.3 36.3 1.0 CG A:ASP1221 3.5 31.5 1.0 O A:HOH1403 3.6 33.2 1.0 CD2 B:HIS105 3.9 36.1 1.0 CE A:LYS1271 3.9 44.9 1.0 OD2 A:ASP1221 3.9 31.0 1.0 CD A:LYS1271 4.0 44.4 1.0 MG A:MG1301 4.1 33.6 1.0 CB A:ALA1250 4.1 57.9 1.0 O A:LEU1248 4.2 48.7 1.0 N A:ALA1250 4.3 55.0 1.0 CE1 B:HIS105 4.4 35.8 1.0 C A:THR1249 4.6 51.0 1.0 OD2 A:ASP1171 4.6 34.9 1.0 CB A:ASP1221 4.8 31.6 1.0 CA A:THR1249 4.8 52.3 1.0 CA A:ALA1250 4.9 57.5 1.0 C A:LEU1248 5.0 46.7 1.0 N A:ILE1222 5.0 32.8 1.0

Fluorine binding site 3 out of 3 in the Complex of Histidine-Containing Phosphotransfer Protein and Receiver Domain of Hybrid Histidine Kinase 6 From Chaetomium Thermophilum


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Complex of Histidine-Containing Phosphotransfer Protein and Receiver Domain of Hybrid Histidine Kinase 6 From Chaetomium Thermophilum within 5.0Å range: probe atom residue distance (Å) B Occ A:F1302 b:28.5 occ:1.00 F3 A:BEF1302 0.0 28.5 1.0 BE A:BEF1302 1.5 29.8 1.0 F2 A:BEF1302 2.5 31.6 1.0 F1 A:BEF1302 2.6 29.4 1.0 OD1 A:ASP1221 2.7 31.2 1.0 NE2 B:HIS105 2.8 36.3 1.0 N A:GLN1223 3.1 34.8 1.0 N A:ILE1222 3.4 32.8 1.0 CB A:ILE1222 3.6 35.1 1.0 CG A:ASP1221 3.6 31.5 1.0 CD2 B:HIS105 3.6 36.1 1.0 CB A:GLN1223 3.8 37.1 1.0 CA A:ILE1222 3.8 34.2 1.0 CE1 B:HIS105 3.8 35.8 1.0 C A:ILE1222 3.9 34.9 1.0 CA A:GLN1223 4.0 35.7 1.0 OD2 A:ASP1221 4.0 31.0 1.0 CG A:GLN1223 4.0 40.5 1.0 O A:LEU1248 4.1 48.7 1.0 O A:HOH1409 4.3 24.0 1.0 MG A:MG1301 4.3 33.6 1.0 O A:GLN1223 4.4 34.6 1.0 CG2 A:ILE1222 4.4 35.0 1.0 C A:ASP1221 4.5 32.7 1.0 CG1 A:ILE1222 4.6 37.3 1.0 N A:ALA1250 4.6 55.0 1.0 O B:HOH206 4.7 39.2 1.0 C A:GLN1223 4.7 34.0 1.0 CA A:THR1249 4.8 52.3 1.0 CB A:ASP1221 4.8 31.6 1.0 CG B:HIS105 4.8 34.7 1.0 CA A:ASP1221 4.8 32.2 1.0 ND1 B:HIS105 4.9 34.8 1.0 CD A:GLN1223 4.9 43.9 1.0

F.Paredes-Martinez, L.L.Eixeres, S.Zamora-Caballero, P.Casino. Structural and Functional Insights Underlying Recognition of Histidine Phosphotransfer Protein in Fungal Phosphorelay Systems. Commun Biol 2024.
ISSN: ESSN 2399-3642
DOI: 10.1038/S42003-024-06459-0