Fluorine in PDB 6fc8: CHK1 Kinase in Complex with Compound 13

All present enzymatic activity of CHK1 Kinase in Complex with Compound 13:
2.7.11.1;

The structure of CHK1 Kinase in Complex with Compound 13, PDB code: 6fc8 was solved by J.A.Read, J.Breed, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	21.67 / 1.61
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.614, 70.162, 104.033, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 22.5

The binding sites of Fluorine atom in the CHK1 Kinase in Complex with Compound 13 (pdb code 6fc8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the CHK1 Kinase in Complex with Compound 13, PDB code: 6fc8:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the CHK1 Kinase in Complex with Compound 13


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of CHK1 Kinase in Complex with Compound 13 within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:13.5 occ:0.50 F A:D4Q302 0.0 13.5 0.5 C A:D4Q302 1.3 11.2 0.5 C4 A:D4Q302 1.4 12.2 0.5 C1 A:D4Q302 2.3 9.7 0.5 C5 A:D4Q302 2.3 11.9 0.5 C3 A:D4Q302 2.4 10.2 0.5 C5 A:D4Q302 2.4 11.3 0.5 O A:SER88 2.7 13.7 1.0 O A:HOH657 2.9 17.5 1.0 OH A:TYR86 3.1 7.5 1.0 C A:SER88 3.2 13.3 1.0 O A:HOH687 3.3 23.4 1.0 CA A:SER88 3.5 8.7 1.0 C4 A:D4Q302 3.6 12.8 0.5 N A:GLY90 3.6 8.4 1.0 C A:D4Q302 3.6 14.5 0.5 C2 A:D4Q302 3.6 10.1 0.5 C2 A:D4Q302 3.6 10.2 0.5 O A:CYS87 3.8 9.0 1.0 CZ A:TYR86 3.9 8.1 1.0 CA A:GLY90 4.0 8.4 1.0 N A:GLY89 4.0 9.4 1.0 C1 A:D4Q302 4.1 12.6 0.5 C3 A:D4Q302 4.1 11.6 0.5 C A:GLY89 4.2 11.3 1.0 CE1 A:TYR86 4.3 9.5 1.0 N A:SER88 4.5 8.4 1.0 CB A:SER88 4.5 9.7 1.0 CA A:GLY89 4.5 7.9 1.0 C A:CYS87 4.5 10.3 1.0 F A:D4Q302 4.7 11.1 0.5 C6 A:D4Q302 4.8 11.7 0.5 C6 A:D4Q302 4.8 9.1 0.5 CE2 A:TYR86 4.8 8.0 1.0

Fluorine binding site 2 out of 2 in the CHK1 Kinase in Complex with Compound 13


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of CHK1 Kinase in Complex with Compound 13 within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:11.1 occ:0.50 F A:D4Q302 0.0 11.1 0.5 C A:D4Q302 1.3 14.5 0.5 C4 A:D4Q302 1.4 12.8 0.5 C1 A:D4Q302 2.2 12.6 0.5 C5 A:D4Q302 2.4 11.3 0.5 C3 A:D4Q302 2.4 11.6 0.5 C5 A:D4Q302 2.4 11.9 0.5 O A:HOH712 3.0 25.0 1.0 O A:HOH406 3.1 16.1 1.0 C2 A:D4Q302 3.5 10.1 0.5 C4 A:D4Q302 3.6 12.2 0.5 C A:D4Q302 3.6 11.2 0.5 C2 A:D4Q302 3.6 10.2 0.5 O A:HOH727 3.8 20.9 1.0 C3 A:D4Q302 4.0 10.2 0.5 C1 A:D4Q302 4.1 9.7 0.5 C6 A:D4Q302 4.7 9.1 0.5 F A:D4Q302 4.7 13.5 0.5 O A:LEU15 4.8 15.5 1.0 CA A:GLY90 4.8 8.4 1.0 C6 A:D4Q302 4.8 11.7 0.5

B.Yang, M.M.Vasbinder, A.W.Hird, Q.Su, H.Wang, Y.Yu, D.Toader, P.D.Lyne, J.A.Read, J.Breed, S.Ioannidis, C.Deng, M.Grondine, N.Degrace, D.Whitston, P.Brassil, J.W.Janetka. Adventures in Scaffold Morphing: Discovery of Fused Ring Heterocyclic Checkpoint Kinase 1 (CHK1) Inhibitors. J. Med. Chem. V. 61 1061 2018.
ISSN: ISSN 1520-4804
PubMed: 29301085
DOI: 10.1021/ACS.JMEDCHEM.7B01490