Fluorine in PDB 6zln: CLK1 Bound with GW807982X (Cpd 8)

All present enzymatic activity of CLK1 Bound with GW807982X (Cpd 8):
2.7.12.1;

The structure of CLK1 Bound with GW807982X (Cpd 8), PDB code: 6zln 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)	45.53 / 1.70
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	91.613, 63.570, 80.095, 90.00, 118.39, 90.00
R / Rfree (%)	17 / 19.9

The binding sites of Fluorine atom in the CLK1 Bound with GW807982X (Cpd 8) (pdb code 6zln). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the CLK1 Bound with GW807982X (Cpd 8), PDB code: 6zln:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the CLK1 Bound with GW807982X (Cpd 8)


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 GW807982X (Cpd 8) within 5.0Å range: probe atom residue distance (Å) B Occ A:F503 b:30.6 occ:0.50 F2 A:PKB503 0.0 30.6 0.5 F2 A:PKB503 0.1 30.3 0.5 C19 A:PKB503 1.3 27.2 0.5 C19 A:PKB503 1.3 27.2 0.5 F A:PKB503 2.1 27.4 0.5 F A:PKB503 2.1 27.4 0.5 F1 A:PKB503 2.1 32.5 0.5 F1 A:PKB503 2.2 32.4 0.5 C17 A:PKB503 2.3 23.3 0.5 C17 A:PKB503 2.4 23.3 0.5 C18 A:PKB503 2.8 19.9 0.5 C18 A:PKB503 2.8 19.9 0.5 C4 A:PKB503 3.0 21.3 0.5 C4 A:PKB503 3.0 22.5 0.5 C3 A:PKB503 3.0 22.5 0.5 C3 A:PKB503 3.1 24.1 0.5 O A:HOH680 3.4 30.7 1.0 C16 A:PKB503 3.5 20.2 0.5 C16 A:PKB503 3.6 20.2 0.5 O A:HOH954 3.7 49.6 1.0 CG2 A:VAL175 4.0 16.0 1.0 C5 A:PKB503 4.2 18.7 0.5 C12 A:PKB503 4.2 18.0 0.5 C12 A:PKB503 4.2 18.0 0.5 C5 A:PKB503 4.2 19.4 0.5 C2 A:PKB503 4.2 24.1 0.5 C2 A:PKB503 4.3 26.1 0.5 O A:HOH603 4.3 28.4 1.0 CB A:VAL175 4.4 14.7 1.0 N5 A:PKB503 4.5 13.3 0.5 N5 A:PKB503 4.5 13.2 0.5 C14 A:PKB503 4.7 21.2 0.5 C14 A:PKB503 4.7 21.2 0.5 CZ A:PHE172 4.7 31.3 1.0 O A:PKB503 4.8 26.9 0.5 CA A:GLY168 4.8 21.7 1.0 O A:PKB503 5.0 30.2 0.5 C13 A:PKB503 5.0 19.3 0.5 C13 A:PKB503 5.0 19.4 0.5

Fluorine binding site 2 out of 6 in the CLK1 Bound with GW807982X (Cpd 8)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of CLK1 Bound with GW807982X (Cpd 8) within 5.0Å range: probe atom residue distance (Å) B Occ A:F503 b:30.3 occ:0.50 F2 A:PKB503 0.0 30.3 0.5 F2 A:PKB503 0.1 30.6 0.5 C19 A:PKB503 1.3 27.2 0.5 C19 A:PKB503 1.3 27.2 0.5 F A:PKB503 2.0 27.4 0.5 F A:PKB503 2.1 27.4 0.5 F1 A:PKB503 2.2 32.5 0.5 F1 A:PKB503 2.2 32.4 0.5 C17 A:PKB503 2.4 23.3 0.5 C17 A:PKB503 2.4 23.3 0.5 C18 A:PKB503 2.8 19.9 0.5 C18 A:PKB503 2.8 19.9 0.5 C4 A:PKB503 3.0 21.3 0.5 C4 A:PKB503 3.0 22.5 0.5 C3 A:PKB503 3.0 22.5 0.5 C3 A:PKB503 3.1 24.1 0.5 O A:HOH680 3.5 30.7 1.0 C16 A:PKB503 3.6 20.2 0.5 C16 A:PKB503 3.6 20.2 0.5 O A:HOH954 3.7 49.6 1.0 CG2 A:VAL175 3.9 16.0 1.0 C5 A:PKB503 4.2 18.7 0.5 C5 A:PKB503 4.2 19.4 0.5 C12 A:PKB503 4.2 18.0 0.5 C12 A:PKB503 4.2 18.0 0.5 C2 A:PKB503 4.2 24.1 0.5 C2 A:PKB503 4.3 26.1 0.5 CB A:VAL175 4.3 14.7 1.0 O A:HOH603 4.4 28.4 1.0 N5 A:PKB503 4.5 13.3 0.5 N5 A:PKB503 4.5 13.2 0.5 CZ A:PHE172 4.7 31.3 1.0 C14 A:PKB503 4.7 21.2 0.5 C14 A:PKB503 4.7 21.2 0.5 O A:PKB503 4.8 26.9 0.5 CA A:GLY168 4.8 21.7 1.0 O A:PKB503 4.9 30.2 0.5 C13 A:PKB503 5.0 19.3 0.5 C13 A:PKB503 5.0 19.4 0.5

Fluorine binding site 3 out of 6 in the CLK1 Bound with GW807982X (Cpd 8)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of CLK1 Bound with GW807982X (Cpd 8) within 5.0Å range: probe atom residue distance (Å) B Occ A:F503 b:27.4 occ:0.50 F A:PKB503 0.0 27.4 0.5 F A:PKB503 0.0 27.4 0.5 C19 A:PKB503 1.3 27.2 0.5 C19 A:PKB503 1.3 27.2 0.5 F2 A:PKB503 2.0 30.3 0.5 F2 A:PKB503 2.1 30.6 0.5 F1 A:PKB503 2.1 32.5 0.5 F1 A:PKB503 2.1 32.4 0.5 C17 A:PKB503 2.3 23.3 0.5 C17 A:PKB503 2.3 23.3 0.5 N A:GLY168 3.1 19.6 1.0 C18 A:PKB503 3.1 19.9 0.5 C18 A:PKB503 3.1 19.9 0.5 CA A:GLY168 3.1 21.7 1.0 C16 A:PKB503 3.3 20.2 0.5 C16 A:PKB503 3.3 20.2 0.5 CB A:VAL175 3.3 14.7 1.0 CG2 A:VAL175 3.5 16.0 1.0 C A:LEU167 3.5 20.4 1.0 C A:GLY168 3.6 22.7 1.0 O A:GLY168 3.7 21.9 1.0 CB A:LEU167 3.9 18.2 1.0 O A:LEU167 4.0 20.1 1.0 CG1 A:VAL175 4.2 14.4 1.0 N A:VAL175 4.3 15.2 1.0 CA A:VAL175 4.3 14.7 1.0 CA A:LEU167 4.3 18.4 1.0 O A:VAL175 4.3 15.3 1.0 C12 A:PKB503 4.3 18.0 0.5 C12 A:PKB503 4.3 18.0 0.5 C14 A:PKB503 4.4 21.2 0.5 C14 A:PKB503 4.5 21.2 0.5 N A:GLU169 4.5 26.3 1.0 C4 A:PKB503 4.6 21.3 0.5 C4 A:PKB503 4.6 22.5 0.5 C A:VAL175 4.7 14.2 1.0 CZ A:PHE172 4.8 31.3 1.0 C3 A:PKB503 4.8 22.5 0.5 O A:HOH954 4.8 49.6 1.0 C3 A:PKB503 4.9 24.1 0.5 C13 A:PKB503 4.9 19.3 0.5 C13 A:PKB503 4.9 19.4 0.5

Fluorine binding site 4 out of 6 in the CLK1 Bound with GW807982X (Cpd 8)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of CLK1 Bound with GW807982X (Cpd 8) within 5.0Å range: probe atom residue distance (Å) B Occ A:F503 b:27.4 occ:0.50 F A:PKB503 0.0 27.4 0.5 F A:PKB503 0.0 27.4 0.5 C19 A:PKB503 1.3 27.2 0.5 C19 A:PKB503 1.3 27.2 0.5 F2 A:PKB503 2.1 30.3 0.5 F1 A:PKB503 2.1 32.5 0.5 F1 A:PKB503 2.1 32.4 0.5 F2 A:PKB503 2.1 30.6 0.5 C17 A:PKB503 2.3 23.3 0.5 C17 A:PKB503 2.4 23.3 0.5 N A:GLY168 3.1 19.6 1.0 C18 A:PKB503 3.1 19.9 0.5 C18 A:PKB503 3.1 19.9 0.5 CA A:GLY168 3.1 21.7 1.0 C16 A:PKB503 3.3 20.2 0.5 C16 A:PKB503 3.3 20.2 0.5 CB A:VAL175 3.3 14.7 1.0 C A:LEU167 3.5 20.4 1.0 CG2 A:VAL175 3.5 16.0 1.0 C A:GLY168 3.6 22.7 1.0 O A:GLY168 3.6 21.9 1.0 CB A:LEU167 3.9 18.2 1.0 O A:LEU167 4.0 20.1 1.0 CG1 A:VAL175 4.2 14.4 1.0 N A:VAL175 4.3 15.2 1.0 CA A:VAL175 4.3 14.7 1.0 CA A:LEU167 4.3 18.4 1.0 O A:VAL175 4.3 15.3 1.0 C12 A:PKB503 4.3 18.0 0.5 C12 A:PKB503 4.3 18.0 0.5 C14 A:PKB503 4.4 21.2 0.5 C14 A:PKB503 4.5 21.2 0.5 N A:GLU169 4.5 26.3 1.0 C4 A:PKB503 4.7 21.3 0.5 C4 A:PKB503 4.7 22.5 0.5 C A:VAL175 4.7 14.2 1.0 CZ A:PHE172 4.8 31.3 1.0 O A:HOH954 4.9 49.6 1.0 C3 A:PKB503 4.9 22.5 0.5 C13 A:PKB503 4.9 19.3 0.5 C13 A:PKB503 4.9 19.4 0.5 C3 A:PKB503 4.9 24.1 0.5

Fluorine binding site 5 out of 6 in the CLK1 Bound with GW807982X (Cpd 8)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of CLK1 Bound with GW807982X (Cpd 8) within 5.0Å range: probe atom residue distance (Å) B Occ A:F503 b:32.4 occ:0.50 F1 A:PKB503 0.0 32.4 0.5 F1 A:PKB503 0.0 32.5 0.5 C19 A:PKB503 1.3 27.2 0.5 C19 A:PKB503 1.3 27.2 0.5 F A:PKB503 2.1 27.4 0.5 F A:PKB503 2.1 27.4 0.5 F2 A:PKB503 2.2 30.6 0.5 F2 A:PKB503 2.2 30.3 0.5 C17 A:PKB503 2.3 23.3 0.5 C17 A:PKB503 2.3 23.3 0.5 C16 A:PKB503 2.7 20.2 0.5 C16 A:PKB503 2.7 20.2 0.5 O A:HOH603 3.3 28.4 1.0 CA A:GLY168 3.5 21.7 1.0 C18 A:PKB503 3.6 19.9 0.5 C18 A:PKB503 3.6 19.9 0.5 O A:LEU167 3.9 20.1 1.0 O A:HOH680 3.9 30.7 1.0 N A:GLY168 3.9 19.6 1.0 C A:LEU167 4.0 20.4 1.0 O A:HOH954 4.1 49.6 1.0 C14 A:PKB503 4.1 21.2 0.5 C14 A:PKB503 4.1 21.2 0.5 O A:HOH821 4.1 41.5 1.0 OD2 A:ASP250 4.2 30.8 1.0 C A:GLY168 4.3 22.7 1.0 C12 A:PKB503 4.7 18.0 0.5 C12 A:PKB503 4.7 18.0 0.5 N A:GLU169 4.8 26.3 1.0 O1 A:PKB503 4.9 22.6 0.5 O A:GLY168 4.9 21.9 1.0 O1 A:PKB503 4.9 22.6 0.5 C13 A:PKB503 4.9 19.3 0.5 C13 A:PKB503 4.9 19.4 0.5

Fluorine binding site 6 out of 6 in the CLK1 Bound with GW807982X (Cpd 8)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of CLK1 Bound with GW807982X (Cpd 8) within 5.0Å range: probe atom residue distance (Å) B Occ A:F503 b:32.5 occ:0.50 F1 A:PKB503 0.0 32.5 0.5 F1 A:PKB503 0.0 32.4 0.5 C19 A:PKB503 1.3 27.2 0.5 C19 A:PKB503 1.3 27.2 0.5 F A:PKB503 2.1 27.4 0.5 F A:PKB503 2.1 27.4 0.5 F2 A:PKB503 2.1 30.6 0.5 F2 A:PKB503 2.2 30.3 0.5 C17 A:PKB503 2.3 23.3 0.5 C17 A:PKB503 2.3 23.3 0.5 C16 A:PKB503 2.7 20.2 0.5 C16 A:PKB503 2.7 20.2 0.5 O A:HOH603 3.3 28.4 1.0 CA A:GLY168 3.5 21.7 1.0 C18 A:PKB503 3.6 19.9 0.5 C18 A:PKB503 3.6 19.9 0.5 O A:HOH680 3.9 30.7 1.0 O A:LEU167 3.9 20.1 1.0 N A:GLY168 4.0 19.6 1.0 O A:HOH954 4.0 49.6 1.0 C A:LEU167 4.1 20.4 1.0 C14 A:PKB503 4.1 21.2 0.5 C14 A:PKB503 4.1 21.2 0.5 O A:HOH821 4.1 41.5 1.0 OD2 A:ASP250 4.2 30.8 1.0 C A:GLY168 4.3 22.7 1.0 C12 A:PKB503 4.7 18.0 0.5 C12 A:PKB503 4.7 18.0 0.5 N A:GLU169 4.8 26.3 1.0 O A:GLY168 4.9 21.9 1.0 O1 A:PKB503 4.9 22.6 0.5 O1 A:PKB503 4.9 22.6 0.5 C13 A:PKB503 5.0 19.3 0.5 C13 A:PKB503 5.0 19.4 0.5 C3 A:PKB503 5.0 22.5 0.5

M.Schroder, A.N.Bullock, O.Fedorov, F.Bracher, A.Chaikuad, S.Knapp. Dfg-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing A Basis For Rational Design of Kinase Inhibitor Selectivity. J.Med.Chem. V. 63 10224 2020.
ISSN: ISSN 0022-2623
PubMed: 32787076
DOI: 10.1021/ACS.JMEDCHEM.0C00898