Fluorine in PDB 5x8i: Crystal Structure of Human CLK1 in Complex with Compound 25

All present enzymatic activity of Crystal Structure of Human CLK1 in Complex with Compound 25:
2.7.12.1;

The structure of Crystal Structure of Human CLK1 in Complex with Compound 25, PDB code: 5x8i was solved by Q.Z.Sun, G.F.Lin, L.L.Li, X.T.Jin, L.Y.Huang, G.Zhang, Y.Q.Wei, G.W.Lu, S.Y.Yang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.60 / 1.90
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	68.330, 68.330, 285.721, 90.00, 90.00, 120.00
R / Rfree (%)	16.6 / 20.6

The binding sites of Fluorine atom in the Crystal Structure of Human CLK1 in Complex with Compound 25 (pdb code 5x8i). 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 Human CLK1 in Complex with Compound 25, PDB code: 5x8i:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human CLK1 in Complex with Compound 25


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 Human CLK1 in Complex with Compound 25 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:21.5 occ:1.00 F B:SQZ501 0.0 21.5 1.0 C5 B:SQZ501 1.3 19.2 1.0 C6 B:SQZ501 2.3 19.3 1.0 C4 B:SQZ501 2.3 19.7 1.0 C B:LEU167 3.0 23.8 1.0 O B:LEU167 3.0 22.9 1.0 N B:GLY168 3.1 23.4 1.0 CB B:LEU167 3.2 24.4 1.0 CA B:GLY168 3.3 24.4 1.0 O B:HOH644 3.4 32.8 1.0 C7 B:SQZ501 3.5 19.0 1.0 C3 B:SQZ501 3.6 17.5 1.0 CA B:LEU167 3.7 24.7 1.0 CB B:VAL175 3.9 15.1 1.0 N3 B:SQZ501 3.9 26.1 1.0 C2 B:SQZ501 4.0 19.9 1.0 C B:GLY168 4.2 25.8 1.0 O B:GLY168 4.3 23.3 1.0 CG1 B:VAL175 4.3 18.6 1.0 C14 B:SQZ501 4.3 20.8 1.0 O B:HOH632 4.4 31.4 1.0 C15 B:SQZ501 4.4 23.3 1.0 O B:VAL175 4.4 17.7 1.0 CG B:LEU167 4.5 26.4 1.0 CG2 B:VAL175 4.6 15.5 1.0 CD1 B:LEU167 4.7 24.9 1.0 N B:LEU167 4.8 26.2 1.0 CA B:VAL175 4.9 17.2 1.0 C B:VAL175 5.0 19.0 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human CLK1 in Complex with Compound 25


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 Human CLK1 in Complex with Compound 25 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:21.5 occ:1.00 F A:SQZ501 0.0 21.5 1.0 C5 A:SQZ501 1.3 19.3 1.0 C6 A:SQZ501 2.3 19.9 1.0 C4 A:SQZ501 2.4 17.9 1.0 C A:LEU167 3.0 24.4 1.0 N A:GLY168 3.0 23.3 1.0 O A:LEU167 3.1 25.5 1.0 CB A:LEU167 3.2 24.7 1.0 CA A:GLY168 3.2 24.0 1.0 C7 A:SQZ501 3.6 18.6 1.0 C3 A:SQZ501 3.6 18.2 1.0 CA A:LEU167 3.7 24.8 1.0 N3 A:SQZ501 3.8 11.6 1.0 CB A:VAL175 3.9 15.1 1.0 C2 A:SQZ501 4.1 19.4 1.0 C A:GLY168 4.1 25.7 1.0 CG1 A:VAL175 4.2 16.1 1.0 O A:GLY168 4.3 23.3 1.0 C15 A:SQZ501 4.4 12.8 1.0 C14 A:SQZ501 4.4 12.5 1.0 O A:HOH613 4.4 26.4 1.0 O A:VAL175 4.4 16.9 1.0 O A:HOH704 4.5 25.6 1.0 CG A:LEU167 4.6 25.2 1.0 O A:HOH827 4.6 44.3 1.0 CG2 A:VAL175 4.6 15.6 1.0 N A:LEU167 4.7 26.7 1.0 O A:HOH693 4.7 39.3 1.0 CD1 A:LEU167 4.7 24.3 1.0 O A:HOH866 4.8 32.2 1.0 CA A:VAL175 4.9 16.4 1.0 C16 A:SQZ501 5.0 14.4 1.0 C A:VAL175 5.0 17.5 1.0

Q.Z.Sun, G.F.Lin, L.L.Li, X.T.Jin, L.Y.Huang, G.Zhang, W.Yang, K.Chen, R.Xiang, C.Chen, Y.Q.Wei, G.W.Lu, S.Y.Yang. Discovery of Potent and Selective Inhibitors of CDC2-Like Kinase 1 (CLK1) As A New Class of Autophagy Inducers J. Med. Chem. V. 60 6337 2017.
ISSN: ISSN 1520-4804
PubMed: 28692292
DOI: 10.1021/ACS.JMEDCHEM.7B00665