Fluorine in PDB 8r3f: C-Terminal Rel-Homology Domain of NFAT1

The structure of C-Terminal Rel-Homology Domain of NFAT1, PDB code: 8r3f was solved by K.M.Zak, J.Boettcher, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	56.96 / 1.55
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.775, 40.279, 57.419, 90, 97.26, 90
R / Rfree (%)	19.4 / 23.6

The binding sites of Fluorine atom in the C-Terminal Rel-Homology Domain of NFAT1 (pdb code 8r3f). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the C-Terminal Rel-Homology Domain of NFAT1, PDB code: 8r3f:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the C-Terminal Rel-Homology Domain of NFAT1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of C-Terminal Rel-Homology Domain of NFAT1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:23.6 occ:1.00 F12 A:XS8701 0.0 23.6 1.0 C1 A:XS8701 1.4 20.1 1.0 C6 A:XS8701 2.3 23.8 1.0 C2 A:XS8701 2.4 19.8 1.0 H15 A:XS8701 2.6 28.7 1.0 H13 A:XS8701 2.6 24.0 1.0 HB2 A:SER633 2.7 21.6 1.0 HA A:SER605 2.8 30.6 1.0 HA A:LYS630 3.0 27.8 1.0 O A:HOH804 3.2 21.8 1.0 HG11 A:VAL628 3.3 30.2 1.0 HB3 A:SER633 3.4 21.6 1.0 O A:THR604 3.4 18.5 1.0 CB A:SER633 3.4 17.9 1.0 HD23 A:LEU638 3.4 26.3 1.0 HG2 A:LYS630 3.5 32.8 1.0 HG12 A:VAL628 3.6 30.2 1.0 HB3 A:LYS630 3.6 32.8 1.0 C3 A:XS8701 3.6 25.8 1.0 C5 A:XS8701 3.6 22.3 1.0 HG A:SER633 3.6 20.1 1.0 HD21 A:LEU638 3.7 26.3 1.0 CA A:SER605 3.7 25.4 1.0 CG1 A:VAL628 3.8 25.1 1.0 CA A:LYS630 3.8 23.0 1.0 CD2 A:LEU638 3.9 21.8 1.0 C A:THR604 3.9 19.4 1.0 HD22 A:LEU638 3.9 26.3 1.0 OG A:SER633 4.0 16.6 1.0 CB A:LYS630 4.0 27.2 1.0 N A:SER605 4.0 25.1 1.0 C4 A:XS8701 4.1 24.6 1.0 HD3 A:LYS630 4.1 37.1 1.0 HZ3 A:LYS630 4.1 50.1 1.0 CG A:LYS630 4.1 27.2 1.0 HG13 A:VAL628 4.2 30.2 1.0 O A:LYS630 4.3 37.6 1.0 HB3 A:SER605 4.3 27.4 1.0 HZ2 A:LYS630 4.4 50.1 1.0 H14 A:XS8701 4.5 31.1 1.0 CB A:SER605 4.5 22.7 1.0 C A:SER605 4.6 25.2 1.0 C A:LYS630 4.6 32.8 1.0 CD A:LYS630 4.6 30.8 1.0 H A:SER605 4.6 30.3 1.0 HB2 A:SER605 4.6 27.4 1.0 CA A:SER633 4.7 22.5 1.0 NZ A:LYS630 4.7 41.6 1.0 O A:ASP629 4.7 23.4 1.0 H A:SER633 4.8 24.8 1.0 HB2 A:SER607 4.8 26.0 1.0 C10 A:XS8701 4.8 31.1 1.0 N A:LYS630 4.8 25.8 1.0 C A:SER633 4.8 24.0 1.0 O A:SER605 4.9 22.9 1.0 H21 A:XS8701 4.9 28.5 0.9 H20 A:XS8701 4.9 37.5 1.0 HB2 A:LYS630 5.0 32.8 1.0 HG3 A:LYS630 5.0 32.8 1.0 H22 A:XS8701 5.0 28.5 1.0 O A:SER633 5.0 23.0 1.0

Fluorine binding site 2 out of 2 in the C-Terminal Rel-Homology Domain of NFAT1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of C-Terminal Rel-Homology Domain of NFAT1 within 5.0Å range: probe atom residue distance (Å) B Occ B:F701 b:23.0 occ:0.81 F12 B:XS8701 0.0 23.0 0.8 C1 B:XS8701 1.4 18.8 0.8 C2 B:XS8701 2.3 19.0 0.8 C6 B:XS8701 2.3 20.4 0.8 H15 B:XS8701 2.6 24.7 0.8 H13 B:XS8701 2.6 23.0 0.8 HB2 B:SER633 2.6 23.2 1.0 HA B:SER605 2.7 40.4 1.0 O B:HOH808 3.0 28.4 1.0 HA B:LYS630 3.1 28.4 1.0 HG11 B:VAL628 3.1 27.7 1.0 HG2 B:LYS630 3.1 27.1 1.0 HD23 B:LEU638 3.2 25.7 1.0 HB3 B:SER633 3.2 23.2 1.0 O B:THR604 3.2 19.5 1.0 CB B:SER633 3.3 19.2 1.0 HD21 B:LEU638 3.5 25.7 1.0 C3 B:XS8701 3.6 21.0 0.8 HG B:SER633 3.6 22.8 1.0 C5 B:XS8701 3.6 20.3 0.8 CA B:SER605 3.6 33.5 1.0 HG12 B:VAL628 3.6 27.7 1.0 CD2 B:LEU638 3.7 21.3 1.0 HD22 B:LEU638 3.7 25.7 1.0 CG1 B:VAL628 3.8 23.0 1.0 C B:THR604 3.9 18.1 1.0 OG B:SER633 3.9 18.8 1.0 CA B:LYS630 4.0 23.5 1.0 CG B:LYS630 4.0 22.5 1.0 N B:SER605 4.1 24.7 1.0 C4 B:XS8701 4.1 21.4 0.8 HB3 B:LYS630 4.1 33.2 1.0 HG13 B:VAL628 4.2 27.7 1.0 CB B:LYS630 4.3 27.6 1.0 HZ3 B:LYS630 4.4 48.1 1.0 C B:SER605 4.4 24.9 1.0 HB3 B:SER605 4.4 39.8 1.0 HZ2 B:LYS630 4.4 48.1 1.0 HG3 B:LYS630 4.4 27.1 1.0 O B:LYS630 4.4 24.6 1.0 H14 B:XS8701 4.5 25.4 0.8 HB2 B:SER607 4.5 21.6 1.0 CB B:SER605 4.5 33.0 1.0 O B:SER605 4.6 28.5 1.0 CA B:SER633 4.6 20.6 1.0 C B:LYS630 4.7 27.1 1.0 HB2 B:SER605 4.7 39.8 1.0 H B:SER605 4.7 29.8 1.0 O B:ASP629 4.8 20.7 1.0 H B:SER633 4.8 29.9 1.0 C B:SER633 4.8 17.7 1.0 H22 B:XS8701 4.8 24.1 0.8 NZ B:LYS630 4.8 40.0 1.0 C10 B:XS8701 4.8 22.7 0.8 H B:SER607 4.9 23.9 1.0 N B:LYS630 4.9 19.0 1.0 HD3 B:LYS630 5.0 40.4 1.0 H20 B:XS8701 5.0 27.4 0.8 O B:SER633 5.0 19.8 1.0 HB3 B:PHE603 5.0 20.1 1.0

J.Bottcher, J.E.Fuchs, M.Mayer, J.Kahmann, K.M.Zak, T.Wunberg, S.Woehrle, D.Kessler. Ligandability Assessment of the C-Terminal Rel-Homology Domain of NFAT1. Arch Pharm 00649 2024.
ISSN: ESSN 1521-4184
PubMed: 38396281
DOI: 10.1002/ARDP.202300649