Fluorine in PDB 6zqs: Crystal Structure of Double-Phosphorylated P38ALPHA with ATF2(83-102)

All present enzymatic activity of Crystal Structure of Double-Phosphorylated P38ALPHA with ATF2(83-102):
2.3.1.48; 2.7.11.24;

The structure of Crystal Structure of Double-Phosphorylated P38ALPHA with ATF2(83-102), PDB code: 6zqs was solved by K.Kirsch, P.Sok, A.L.Poti, A.Remenyi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	69.62 / 1.95
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	39.401, 84.602, 122.533, 90.00, 90.00, 90.00
R / Rfree (%)	17.5 / 22.3

The binding sites of Fluorine atom in the Crystal Structure of Double-Phosphorylated P38ALPHA with ATF2(83-102) (pdb code 6zqs). 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 Double-Phosphorylated P38ALPHA with ATF2(83-102), PDB code: 6zqs:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Double-Phosphorylated P38ALPHA with ATF2(83-102)


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 Double-Phosphorylated P38ALPHA with ATF2(83-102) within 5.0Å range: probe atom residue distance (Å) B Occ A:F400 b:32.3 occ:1.00 FAD A:3FF400 0.0 32.3 1.0 CAV A:3FF400 1.4 29.3 1.0 CAF A:3FF400 2.3 31.6 1.0 CAL A:3FF400 2.4 26.1 1.0 CB A:LEU104 3.2 26.1 1.0 N A:VAL105 3.2 28.9 1.0 C A:VAL105 3.3 27.5 1.0 C A:LEU104 3.4 27.2 1.0 O A:VAL105 3.4 31.6 1.0 CD2 A:LEU86 3.4 33.1 1.0 N A:THR106 3.6 29.4 1.0 CAJ A:3FF400 3.6 34.8 1.0 CAX A:3FF400 3.6 32.7 1.0 CB A:THR106 3.7 30.2 1.0 CA A:VAL105 3.7 28.3 1.0 O A:LEU104 3.8 30.6 1.0 CA A:LEU104 3.9 30.5 1.0 CG2 A:THR106 4.1 31.7 1.0 CBB A:3FF400 4.1 30.5 1.0 CA A:THR106 4.2 29.1 1.0 CD1 A:LEU104 4.4 29.6 1.0 CG A:LEU104 4.4 30.7 1.0 FAE A:3FF400 4.6 32.4 1.0 CG A:LEU86 4.7 34.6 1.0 O A:GLY85 4.8 34.1 1.0 OG1 A:THR106 4.8 27.1 1.0 CA A:LEU86 4.9 34.7 1.0 O A:ALA51 4.9 31.8 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Double-Phosphorylated P38ALPHA with ATF2(83-102)


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 Double-Phosphorylated P38ALPHA with ATF2(83-102) within 5.0Å range: probe atom residue distance (Å) B Occ A:F400 b:32.4 occ:1.00 FAE A:3FF400 0.0 32.4 1.0 CAX A:3FF400 1.3 32.7 1.0 CAL A:3FF400 2.2 26.1 1.0 CBB A:3FF400 2.5 30.5 1.0 NAS A:3FF400 2.9 29.5 1.0 CAG A:3FF400 2.9 31.9 1.0 CAW A:3FF400 3.1 30.4 1.0 O A:ALA51 3.4 31.8 1.0 CB A:ALA51 3.5 25.8 1.0 CB A:LYS53 3.5 30.2 1.0 C A:ALA51 3.5 31.4 1.0 CAV A:3FF400 3.5 29.3 1.0 N A:LYS53 3.5 31.7 1.0 CG1 A:VAL38 3.7 31.6 1.0 CAJ A:3FF400 3.7 34.8 1.0 C A:VAL52 3.8 31.9 1.0 N A:VAL52 3.9 29.9 1.0 CA A:LYS53 4.0 29.6 1.0 CAK A:3FF400 4.0 33.7 1.0 CG2 A:VAL38 4.0 37.5 1.0 CAF A:3FF400 4.1 31.6 1.0 CA A:ALA51 4.1 29.4 1.0 CA A:VAL52 4.2 32.2 1.0 CG2 A:THR106 4.2 31.7 1.0 CAM A:3FF400 4.2 30.0 1.0 O A:VAL52 4.3 32.0 1.0 CB A:VAL38 4.4 33.6 1.0 O A:LEU104 4.5 30.6 1.0 CG A:LYS53 4.6 29.8 1.0 FAD A:3FF400 4.6 32.3 1.0 CD A:LYS53 4.9 36.3 1.0 CBC A:3FF400 4.9 31.6 1.0 N A:THR106 5.0 29.4 1.0

K.Kirsch, A.Zeke, O.Toke, P.Sok, A.Sethi, A.Sebo, G.S.Kumar, P.Egri, A.L.Poti, P.Gooley, W.Peti, I.Bento, A.Alexa, A.Remenyi. Co-Regulation of the Transcription Controlling ATF2 Phosphoswitch By Jnk and P38. Nat Commun V. 11 5769 2020.
ISSN: ESSN 2041-1723
PubMed: 33188182
DOI: 10.1038/S41467-020-19582-3