Fluorine in PDB 7ak3: CLK1 Bound with CAF052

All present enzymatic activity of CLK1 Bound with CAF052:
2.7.12.1;

The structure of CLK1 Bound with CAF052, PDB code: 7ak3 was solved by M.Schroeder, A.Chaikuad, S.Knapp, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.31 / 2.50
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	91.022, 64.159, 78.529, 90.00, 119.31, 90.00
R / Rfree (%)	21.1 / 26

The binding sites of Fluorine atom in the CLK1 Bound with CAF052 (pdb code 7ak3). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the CLK1 Bound with CAF052, PDB code: 7ak3:

Fluorine binding site 1 out of 1 in the CLK1 Bound with CAF052


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of CLK1 Bound with CAF052 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:55.1 occ:1.00 F A:RH8501 0.0 55.1 1.0 C20 A:RH8501 1.4 55.0 1.0 C19 A:RH8501 2.3 55.5 1.0 C5 A:RH8501 2.4 55.0 1.0 N1 A:RH8501 2.7 55.9 1.0 C2 A:RH8501 2.9 57.5 1.0 CA A:GLY168 3.5 71.3 1.0 N A:GLY168 3.5 70.1 1.0 C8 A:RH8501 3.6 56.7 1.0 C6 A:RH8501 3.6 55.5 1.0 CB A:VAL175 3.8 64.0 1.0 C A:GLY168 3.8 72.2 1.0 O A:GLY168 3.9 70.2 1.0 CG2 A:VAL175 3.9 63.0 1.0 C1 A:RH8501 4.0 57.5 1.0 C17 A:RH8501 4.0 54.3 1.0 C7 A:RH8501 4.1 56.8 1.0 C A:LEU167 4.1 67.7 1.0 C3 A:RH8501 4.2 56.5 1.0 C16 A:RH8501 4.2 53.5 1.0 CB A:LEU167 4.5 65.8 1.0 CG1 A:VAL175 4.6 64.1 1.0 N A:GLU169 4.6 76.8 1.0 O A:LEU167 4.7 67.1 1.0 N4 A:RH8501 4.7 53.6 1.0 N2 A:RH8501 4.8 56.9 1.0 CZ A:PHE172 4.8 86.1 1.0 N A:VAL175 4.8 67.3 1.0 CA A:VAL175 4.8 65.3 1.0 CA A:LEU167 4.9 67.2 1.0 O A:VAL175 4.9 61.3 1.0 C4 A:RH8501 5.0 56.6 1.0

M.Schroder, P.Filippakopoulos, M.P.Schwalm, C.A.Ferrer, D.H.Drewry, S.Knapp, A.Chaikuad. Crystal Structure and Inhibitor Identifications Reveal Targeting Opportunity For the Atypical Mapk Kinase ERK3. Int J Mol Sci V. 21 2020.
ISSN: ESSN 1422-0067
PubMed: 33114754
DOI: 10.3390/IJMS21217953