Fluorine in PDB 8ssn: Abl Kinase in Complex with Ski and Asciminib

All present enzymatic activity of Abl Kinase in Complex with Ski and Asciminib:
2.7.10.2;

The structure of Abl Kinase in Complex with Ski and Asciminib, PDB code: 8ssn was solved by H.Ludewig, C.Kim, D.Kern, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.83 / 2.86
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	92.478, 103.213, 107.963, 90, 90, 90
R / Rfree (%)	29.8 / 34.8

The structure of Abl Kinase in Complex with Ski and Asciminib also contains other interesting chemical elements:

Chlorine

(Cl)

3 atoms

The binding sites of Fluorine atom in the Abl Kinase in Complex with Ski and Asciminib (pdb code 8ssn). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Abl Kinase in Complex with Ski and Asciminib, PDB code: 8ssn:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Abl Kinase in Complex with Ski and Asciminib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Abl Kinase in Complex with Ski and Asciminib within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:97.2 occ:1.00 F29 A:AY7601 0.0 97.2 1.0 C28 A:AY7601 1.3 96.6 1.0 F30 A:AY7601 2.1 92.9 1.0 O22 A:AY7601 2.2 102.4 1.0 CL A:AY7601 2.5 101.7 1.0 C19 A:AY7601 3.5 97.8 1.0 CB A:ALA363 3.9 69.1 1.0 CG A:LEU360 4.0 41.9 1.0 CA A:LEU360 4.0 79.9 1.0 CD1 A:LEU360 4.1 83.4 1.0 CD1 A:LEU448 4.2 93.2 1.0 CG1 A:VAL487 4.2 92.8 1.0 CE1 A:PHE512 4.2 93.2 1.0 CB A:LEU360 4.3 76.0 1.0 C18 A:AY7601 4.3 98.4 1.0 CD1 A:ILE521 4.4 85.7 1.0 C20 A:AY7601 4.4 87.8 1.0 CG2 A:VAL487 4.5 87.8 1.0 N A:LEU360 4.5 71.5 1.0 CZ A:PHE512 4.5 93.7 1.0 O A:LEU359 4.7 84.5 1.0 C A:LEU359 4.8 85.2 1.0 CD1 A:PHE512 4.9 106.1 1.0

Fluorine binding site 2 out of 4 in the Abl Kinase in Complex with Ski and Asciminib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Abl Kinase in Complex with Ski and Asciminib within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:92.9 occ:1.00 F30 A:AY7601 0.0 92.9 1.0 C28 A:AY7601 1.3 96.6 1.0 F29 A:AY7601 2.1 97.2 1.0 O22 A:AY7601 2.2 102.4 1.0 CL A:AY7601 2.5 101.7 1.0 C19 A:AY7601 2.8 97.8 1.0 C18 A:AY7601 3.0 98.4 1.0 N A:LEU360 3.2 71.5 1.0 C A:LEU359 3.2 85.2 1.0 CB A:LEU359 3.4 80.4 1.0 O A:LEU359 3.4 84.5 1.0 CA A:LEU360 3.5 79.9 1.0 CA A:LEU359 3.9 85.5 1.0 C20 A:AY7601 4.0 87.8 1.0 CG2 A:ILE451 4.0 76.1 1.0 CB A:LEU360 4.0 76.0 1.0 CD1 A:ILE521 4.1 85.7 1.0 C17 A:AY7601 4.2 89.9 1.0 CB A:ALA363 4.4 69.1 1.0 O A:ALA356 4.4 92.5 1.0 CG A:LEU360 4.5 41.9 1.0 CG A:LEU359 4.8 67.7 1.0 C A:LEU360 4.8 73.6 1.0 CD1 A:LEU360 4.9 83.4 1.0 C21 A:AY7601 4.9 113.1 1.0 CD1 A:LEU359 4.9 65.0 1.0

Fluorine binding site 3 out of 4 in the Abl Kinase in Complex with Ski and Asciminib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Abl Kinase in Complex with Ski and Asciminib within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:105.3 occ:1.00 F29 B:AY7601 0.0 105.3 1.0 C28 B:AY7601 1.3 101.7 1.0 F30 B:AY7601 2.1 75.9 1.0 O22 B:AY7601 2.2 97.8 1.0 CL B:AY7601 2.5 83.2 1.0 C19 B:AY7601 3.5 100.1 1.0 CE1 B:PHE512 3.5 98.1 1.0 CG2 B:VAL487 3.6 95.5 1.0 CD1 B:LEU360 3.8 68.0 1.0 CB B:ALA363 4.0 48.8 1.0 CZ B:PHE512 4.0 86.9 1.0 CD2 B:LEU448 4.1 102.2 1.0 C18 B:AY7601 4.3 98.7 1.0 C20 B:AY7601 4.4 93.5 1.0 CD1 B:PHE512 4.5 98.9 1.0 CB B:VAL487 4.5 103.0 1.0 CA B:LEU360 4.5 80.3 1.0 CG B:LEU448 4.7 89.8 1.0 O B:LEU359 4.9 72.1 1.0 CD1 B:ILE521 4.9 93.2 1.0 CB B:LEU360 5.0 85.5 1.0 CG B:LEU360 5.0 81.5 1.0

Fluorine binding site 4 out of 4 in the Abl Kinase in Complex with Ski and Asciminib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Abl Kinase in Complex with Ski and Asciminib within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:75.9 occ:1.00 F30 B:AY7601 0.0 75.9 1.0 C28 B:AY7601 1.3 101.7 1.0 F29 B:AY7601 2.1 105.3 1.0 O22 B:AY7601 2.2 97.8 1.0 CL B:AY7601 2.5 83.2 1.0 C19 B:AY7601 2.9 100.1 1.0 C18 B:AY7601 3.0 98.7 1.0 N B:LEU360 3.1 67.9 1.0 CA B:LEU360 3.2 80.3 1.0 C B:LEU359 3.3 82.7 1.0 O B:LEU359 3.4 72.1 1.0 CB B:LEU360 3.9 85.5 1.0 CD1 B:LEU360 3.9 68.0 1.0 CB B:LEU359 3.9 85.3 1.0 CB B:ALA363 4.0 48.8 1.0 C20 B:AY7601 4.2 93.5 1.0 CD1 B:ILE521 4.2 93.2 1.0 CA B:LEU359 4.2 85.9 1.0 C17 B:AY7601 4.3 90.6 1.0 C B:LEU360 4.4 77.4 1.0 CG2 B:ILE451 4.5 83.4 1.0 CG B:LEU360 4.5 81.5 1.0 O B:ALA356 4.6 95.3 1.0 O B:LEU360 4.8 73.5 1.0

C.Kim, H.Ludewig, A.Hadzipasic, S.Kutter, V.Nguyen, D.Kern. A Biophysical Framework For Double-Drugging Kinases. Proc.Natl.Acad.Sci.Usa V. 120 11120 2023.
ISSN: ESSN 1091-6490
PubMed: 37590418
DOI: 10.1073/PNAS.2304611120