Fluorine in PDB 7p1r: Structure of Trichophyton Rubrum Kdnase in Complex with 2,3-Difluoro- Kdn

The structure of Structure of Trichophyton Rubrum Kdnase in Complex with 2,3-Difluoro- Kdn, PDB code: 7p1r was solved by T.M.Gloster, S.A.Mcmahon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	95.20 / 1.75
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.91, 179.49, 98.07, 90, 103.89, 90
R / Rfree (%)	18.4 / 21.3

The structure of Structure of Trichophyton Rubrum Kdnase in Complex with 2,3-Difluoro- Kdn also contains other interesting chemical elements:

Sodium

(Na)

4 atoms

The binding sites of Fluorine atom in the Structure of Trichophyton Rubrum Kdnase in Complex with 2,3-Difluoro- Kdn (pdb code 7p1r). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Structure of Trichophyton Rubrum Kdnase in Complex with 2,3-Difluoro- Kdn, PDB code: 7p1r:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Structure of Trichophyton Rubrum Kdnase in Complex with 2,3-Difluoro- Kdn


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Trichophyton Rubrum Kdnase in Complex with 2,3-Difluoro- Kdn within 5.0Å range: probe atom residue distance (Å) B Occ A:F504 b:21.3 occ:1.00 F1 A:FKD504 0.0 21.3 1.0 C3 A:FKD504 1.3 20.1 1.0 C2 A:FKD504 2.3 21.8 1.0 C4 A:FKD504 2.4 21.4 1.0 C1 A:FKD504 2.7 22.4 1.0 O1B A:FKD504 2.8 21.0 1.0 O4 A:FKD504 2.8 18.4 1.0 OD1 A:ASP87 2.9 23.8 1.0 O6 A:FKD504 2.9 20.5 1.0 C5 A:FKD504 2.9 19.8 1.0 OD2 A:ASP87 3.0 26.3 1.0 NH1 A:ARG62 3.0 15.8 1.0 CG A:ASP87 3.0 22.7 1.0 C6 A:FKD504 3.5 19.6 1.0 OH A:TYR360 3.7 21.5 1.0 O1A A:FKD504 3.8 21.0 1.0 CZ A:ARG62 3.9 15.0 1.0 NH2 A:ARG62 4.0 15.7 1.0 CB A:ASP87 4.1 20.3 1.0 NH2 A:ARG81 4.2 14.1 1.0 O A:HOH758 4.2 37.0 1.0 O7 A:FKD504 4.2 19.3 1.0 O5 A:FKD504 4.3 20.1 1.0 CZ A:TYR360 4.3 19.8 1.0 O A:HOH904 4.4 25.2 1.0 NH1 A:ARG81 4.4 14.6 1.0 C7 A:FKD504 4.6 18.9 1.0 CD1 A:ILE63 4.6 15.9 1.0 CZ A:ARG81 4.8 14.0 1.0 CE1 A:TYR360 4.9 18.3 1.0 CE2 A:TYR360 5.0 17.6 1.0

Fluorine binding site 2 out of 4 in the Structure of Trichophyton Rubrum Kdnase in Complex with 2,3-Difluoro- Kdn


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Trichophyton Rubrum Kdnase in Complex with 2,3-Difluoro- Kdn within 5.0Å range: probe atom residue distance (Å) B Occ B:F504 b:21.3 occ:1.00 F1 B:FKD504 0.0 21.3 1.0 C3 B:FKD504 1.4 20.2 1.0 C2 B:FKD504 2.3 21.1 1.0 C4 B:FKD504 2.4 19.5 1.0 C1 B:FKD504 2.7 21.0 1.0 O1B B:FKD504 2.7 18.6 1.0 O4 B:FKD504 2.8 17.1 1.0 OD2 B:ASP87 2.9 18.6 0.5 OD1 B:ASP87 2.9 16.4 0.5 O6 B:FKD504 2.9 19.4 1.0 C5 B:FKD504 3.0 19.3 1.0 CG B:ASP87 3.0 17.1 0.5 O B:HOH894 3.0 35.5 1.0 NH1 B:ARG62 3.1 14.8 1.0 C6 B:FKD504 3.5 18.9 1.0 OH B:TYR360 3.7 18.9 1.0 O1A B:FKD504 3.7 18.7 1.0 CZ B:ARG62 3.9 15.2 1.0 O B:HOH818 3.9 32.5 1.0 NH2 B:ARG62 4.0 15.7 1.0 CB B:ASP87 4.0 19.6 0.5 CB B:ASP87 4.0 18.1 0.5 NH2 B:ARG81 4.2 15.1 1.0 O7 B:FKD504 4.3 18.6 1.0 O5 B:FKD504 4.3 19.9 1.0 CZ B:TYR360 4.3 16.8 1.0 NH1 B:ARG81 4.4 15.4 1.0 O B:HOH977 4.5 24.4 1.0 CD1 B:ILE63 4.5 14.4 1.0 C7 B:FKD504 4.6 18.8 1.0 CG B:ASP87 4.6 19.2 0.5 CZ B:ARG81 4.8 14.7 1.0 OD2 B:ASP87 4.9 19.6 0.5 CE1 B:TYR360 4.9 15.3 1.0 CE2 B:TYR360 4.9 15.7 1.0

Fluorine binding site 3 out of 4 in the Structure of Trichophyton Rubrum Kdnase in Complex with 2,3-Difluoro- Kdn


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Trichophyton Rubrum Kdnase in Complex with 2,3-Difluoro- Kdn within 5.0Å range: probe atom residue distance (Å) B Occ C:F504 b:18.4 occ:1.00 F1 C:FKD504 0.0 18.4 1.0 C3 C:FKD504 1.4 16.4 1.0 C2 C:FKD504 2.3 16.3 1.0 C4 C:FKD504 2.4 15.3 1.0 O4 C:FKD504 2.8 13.6 1.0 C1 C:FKD504 2.8 16.9 1.0 OD1 C:ASP87 2.8 16.7 0.5 O6 C:FKD504 2.9 17.3 1.0 O1B C:FKD504 2.9 16.7 1.0 OD2 C:ASP87 2.9 17.8 0.5 C5 C:FKD504 3.0 15.4 1.0 CG C:ASP87 3.0 17.1 0.5 O C:HOH864 3.0 33.0 1.0 NH2 C:ARG62 3.1 16.3 1.0 C6 C:FKD504 3.5 16.3 1.0 OH C:TYR360 3.8 18.6 1.0 O1A C:FKD504 3.8 16.4 1.0 CZ C:ARG62 3.9 14.7 1.0 O C:HOH832 4.0 28.7 1.0 CB C:ASP87 4.0 16.8 0.5 NH1 C:ARG62 4.0 14.5 1.0 CB C:ASP87 4.0 16.8 0.5 NH2 C:ARG81 4.2 16.5 1.0 O7 C:FKD504 4.3 17.8 1.0 O5 C:FKD504 4.3 16.0 1.0 NH1 C:ARG81 4.4 15.6 1.0 CZ C:TYR360 4.4 16.5 1.0 O C:HOH980 4.5 19.6 1.0 C7 C:FKD504 4.5 17.7 1.0 CG C:ASP87 4.6 17.1 0.5 CD1 C:ILE63 4.6 13.5 1.0 CZ C:ARG81 4.8 16.9 1.0 OD2 C:ASP87 4.9 17.8 0.5 CE1 C:TYR360 5.0 15.3 1.0 CE2 C:TYR360 5.0 15.7 1.0 O C:HOH678 5.0 18.3 1.0

Fluorine binding site 4 out of 4 in the Structure of Trichophyton Rubrum Kdnase in Complex with 2,3-Difluoro- Kdn


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of Trichophyton Rubrum Kdnase in Complex with 2,3-Difluoro- Kdn within 5.0Å range: probe atom residue distance (Å) B Occ D:F504 b:18.3 occ:1.00 F1 D:FKD504 0.0 18.3 1.0 C3 D:FKD504 1.4 16.9 1.0 C2 D:FKD504 2.3 18.8 1.0 C4 D:FKD504 2.4 16.6 1.0 O4 D:FKD504 2.7 16.6 1.0 C1 D:FKD504 2.8 17.8 1.0 O1B D:FKD504 2.8 16.8 1.0 C5 D:FKD504 2.9 16.9 1.0 O6 D:FKD504 3.0 17.8 1.0 OD2 D:ASP87 3.0 17.1 0.5 OD1 D:ASP87 3.0 15.3 0.5 CG D:ASP87 3.0 17.0 0.5 NH1 D:ARG62 3.1 16.7 1.0 C6 D:FKD504 3.5 18.4 1.0 O D:HOH779 3.7 34.9 1.0 OH D:TYR360 3.8 16.8 1.0 O1A D:FKD504 3.9 19.1 1.0 CZ D:ARG62 4.0 16.3 1.0 CB D:ASP87 4.0 17.8 0.5 CB D:ASP87 4.0 16.9 0.5 NH2 D:ARG62 4.1 15.0 1.0 NH2 D:ARG81 4.1 15.5 1.0 NH1 D:ARG81 4.3 15.6 1.0 O7 D:FKD504 4.3 17.6 1.0 O5 D:FKD504 4.3 15.8 1.0 CZ D:TYR360 4.4 15.8 1.0 O D:HOH900 4.4 24.0 1.0 C7 D:FKD504 4.6 19.5 1.0 CD1 D:ILE63 4.6 17.0 1.0 CG D:ASP87 4.6 17.6 0.5 CZ D:ARG81 4.7 14.8 1.0 OD2 D:ASP87 4.9 17.4 0.5 O D:HOH696 4.9 19.0 1.0 CE1 D:TYR360 5.0 15.9 1.0 CE2 D:TYR360 5.0 15.2 1.0

T.M.Gloster, S.A.Mcmahon. Structure of Trichophyton Rubrum Kdnase in Complex with 2,3-Difluoro-Kdn To Be Published.