Fluorine in PDB 5qb7: Crystal Structure of Endothiapepsin-FRG075 Complex

All present enzymatic activity of Crystal Structure of Endothiapepsin-FRG075 Complex:
3.4.23.22;

The structure of Crystal Structure of Endothiapepsin-FRG075 Complex, PDB code: 5qb7 was solved by F.Huschmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.70 / 1.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.386, 73.378, 53.299, 90.00, 109.80, 90.00
R / Rfree (%)	14.8 / 17.9

The binding sites of Fluorine atom in the Crystal Structure of Endothiapepsin-FRG075 Complex (pdb code 5qb7). 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 Endothiapepsin-FRG075 Complex, PDB code: 5qb7:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Endothiapepsin-FRG075 Complex


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 Endothiapepsin-FRG075 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F407 b:24.0 occ:0.84 F2 A:D6A407 0.0 24.0 0.8 C12 A:D6A407 1.3 23.0 0.8 F1 A:D6A407 2.1 22.9 0.8 F A:D6A407 2.1 25.4 0.8 C2 A:D6A407 2.3 21.3 0.8 C3 A:D6A407 2.9 22.5 0.8 O A:HOH521 3.4 42.7 1.0 C1 A:D6A407 3.4 22.0 0.8 CB A:SER115 3.7 19.5 0.4 CB A:SER115 3.7 17.8 0.6 O A:SER115 3.8 17.5 1.0 O A:HOH603 3.8 33.6 1.0 OG A:SER115 3.9 20.6 0.4 C A:SER115 4.1 17.7 1.0 C4 A:D6A407 4.2 22.6 0.8 OD2 A:ASP81 4.3 31.5 1.0 OG A:SER83 4.4 21.1 0.7 OG A:SER115 4.5 18.5 0.6 CA A:SER115 4.5 18.8 0.4 CA A:SER115 4.5 18.3 0.6 C A:D6A407 4.6 21.2 0.8 N A:PHE116 4.7 16.0 1.0 OD2 A:ASP119 4.8 29.2 1.0 C5 A:D6A407 4.9 21.5 0.8

Fluorine binding site 2 out of 3 in the Crystal Structure of Endothiapepsin-FRG075 Complex


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 Endothiapepsin-FRG075 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F407 b:25.4 occ:0.84 F A:D6A407 0.0 25.4 0.8 C12 A:D6A407 1.3 23.0 0.8 F2 A:D6A407 2.1 24.0 0.8 F1 A:D6A407 2.1 22.9 0.8 C2 A:D6A407 2.3 21.3 0.8 C1 A:D6A407 2.7 22.0 0.8 O A:SER115 3.5 17.5 1.0 CD1 A:PHE116 3.5 17.4 1.0 C3 A:D6A407 3.6 22.5 0.8 O A:HOH521 3.7 42.7 1.0 CE1 A:PHE116 3.8 16.2 1.0 CB A:ASP119 3.8 23.7 1.0 OD2 A:ASP119 4.0 29.2 1.0 C A:SER115 4.0 17.7 1.0 CA A:PHE116 4.0 16.8 1.0 C A:D6A407 4.1 21.2 0.8 CD1 A:ILE122 4.2 17.4 1.0 N A:PHE116 4.2 16.0 1.0 CG A:ASP119 4.2 28.6 1.0 CG A:PHE116 4.2 16.5 1.0 O A:HOH693 4.3 13.7 1.0 O A:HOH603 4.5 33.6 1.0 CZ A:PHE116 4.7 16.7 1.0 CB A:SER115 4.7 19.5 0.4 OG A:SER115 4.7 20.6 0.4 CB A:PHE116 4.7 16.4 1.0 CB A:SER115 4.7 17.8 0.6 C4 A:D6A407 4.8 22.6 0.8 C5 A:D6A407 5.0 21.5 0.8

Fluorine binding site 3 out of 3 in the Crystal Structure of Endothiapepsin-FRG075 Complex


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 Endothiapepsin-FRG075 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F407 b:22.9 occ:0.84 F1 A:D6A407 0.0 22.9 0.8 C12 A:D6A407 1.3 23.0 0.8 F2 A:D6A407 2.1 24.0 0.8 F A:D6A407 2.1 25.4 0.8 C2 A:D6A407 2.3 21.3 0.8 OG A:SER115 2.8 20.6 0.4 C3 A:D6A407 3.0 22.5 0.8 CB A:SER115 3.2 19.5 0.4 C A:SER115 3.2 17.7 1.0 CB A:SER115 3.2 17.8 0.6 N A:PHE116 3.3 16.0 1.0 CD1 A:PHE116 3.3 17.4 1.0 O A:SER115 3.4 17.5 1.0 C1 A:D6A407 3.4 22.0 0.8 OG A:SER83 3.5 21.1 0.7 CG A:PHE116 3.5 16.5 1.0 CE1 A:PHE116 3.5 16.2 1.0 CA A:PHE116 3.7 16.8 1.0 CD2 A:PHE116 3.8 16.7 1.0 CA A:SER115 3.8 18.8 0.4 CA A:SER115 3.8 18.3 0.6 CZ A:PHE116 3.8 16.7 1.0 CB A:SER83 3.9 20.2 0.7 CB A:SER83 3.9 19.6 0.3 CE2 A:PHE116 4.0 17.6 1.0 CB A:PHE116 4.2 16.4 1.0 OG A:SER83 4.2 19.3 0.3 C4 A:D6A407 4.3 22.6 0.8 OG A:SER115 4.5 18.5 0.6 C A:D6A407 4.6 21.2 0.8 OD2 A:ASP81 4.7 31.5 1.0 O A:HOH603 4.7 33.6 1.0 N A:SER115 4.8 19.0 1.0 O A:HOH521 5.0 42.7 1.0 C5 A:D6A407 5.0 21.5 0.8

F.U.Huschmann, M.S.Weiss, U.Mueller, L.O.Haustedt, G.Klebe. Crystal Structure of Endothiapepsin To Be Published.