Fluorine in PDB 7o7k: Crystal Structure of the Human DYRK1A Kinase Domain Bound to Abemaciclib

All present enzymatic activity of Crystal Structure of the Human DYRK1A Kinase Domain Bound to Abemaciclib:
2.7.12.1;

The structure of Crystal Structure of the Human DYRK1A Kinase Domain Bound to Abemaciclib, PDB code: 7o7k was solved by I.H.Kaltheuner, K.Anand, M.Geyer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.93 / 1.82
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	76.705, 109.985, 112.497, 90, 90, 90
R / Rfree (%)	17.7 / 20.5

The binding sites of Fluorine atom in the Crystal Structure of the Human DYRK1A Kinase Domain Bound to Abemaciclib (pdb code 7o7k). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of the Human DYRK1A Kinase Domain Bound to Abemaciclib, PDB code: 7o7k:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of the Human DYRK1A Kinase Domain Bound to Abemaciclib


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 the Human DYRK1A Kinase Domain Bound to Abemaciclib within 5.0Å range: probe atom residue distance (Å) B Occ A:F803 b:36.1 occ:1.00 F29 A:6ZV803 0.0 36.1 1.0 C20 A:6ZV803 1.4 32.5 1.0 C21 A:6ZV803 2.4 31.1 1.0 C19 A:6ZV803 2.4 33.0 1.0 N24 A:6ZV803 3.0 33.4 1.0 O A:HOH1036 3.1 33.0 1.0 CE2 A:PHE238 3.3 33.1 1.0 CD A:LYS188 3.3 30.1 1.0 NZ A:LYS188 3.4 33.2 1.0 O A:HOH913 3.4 33.5 1.0 CZ A:PHE238 3.4 36.0 1.0 OE2 A:GLU203 3.6 40.3 1.0 C18 A:6ZV803 3.7 31.7 1.0 C16 A:6ZV803 3.7 34.2 1.0 CE A:LYS188 4.0 34.6 1.0 N A:ASP307 4.0 28.6 1.0 CD2 A:PHE238 4.1 31.9 1.0 CA A:ASP307 4.1 28.4 1.0 C17 A:6ZV803 4.2 31.8 1.0 C23 A:6ZV803 4.3 33.5 1.0 CE1 A:PHE238 4.3 34.6 1.0 N22 A:6ZV803 4.6 30.6 1.0 CG A:LYS188 4.6 31.0 1.0 CB A:LYS188 4.7 29.8 1.0 F15 A:6ZV803 4.7 36.5 1.0 CD A:GLU203 4.8 41.0 1.0 CB A:ASP307 4.9 38.0 1.0 CB A:VAL306 4.9 40.7 1.0 CG A:PHE238 4.9 32.8 1.0 CD1 A:PHE238 5.0 33.6 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of the Human DYRK1A Kinase Domain Bound to Abemaciclib


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 the Human DYRK1A Kinase Domain Bound to Abemaciclib within 5.0Å range: probe atom residue distance (Å) B Occ A:F803 b:36.5 occ:1.00 F15 A:6ZV803 0.0 36.5 1.0 C5 A:6ZV803 1.4 30.6 1.0 C6 A:6ZV803 2.4 31.1 1.0 C4 A:6ZV803 2.5 30.4 1.0 C21 A:6ZV803 2.8 31.1 1.0 C16 A:6ZV803 3.0 34.2 1.0 CB A:PHE238 3.1 34.5 1.0 CG A:PHE238 3.3 32.8 1.0 CG1 A:VAL222 3.5 40.8 1.0 CG1 A:VAL306 3.6 41.4 1.0 CD2 A:PHE238 3.6 31.9 1.0 N1 A:6ZV803 3.6 36.7 1.0 N3 A:6ZV803 3.7 32.9 1.0 CD1 A:PHE238 3.8 33.6 1.0 C2 A:6ZV803 4.1 33.4 1.0 C20 A:6ZV803 4.1 32.5 1.0 CB A:VAL222 4.2 36.9 1.0 O A:GLU239 4.2 39.3 1.0 O A:HOH1036 4.2 33.0 1.0 CB A:VAL306 4.4 40.7 1.0 C17 A:6ZV803 4.4 31.8 1.0 CE2 A:PHE238 4.4 33.1 1.0 CB A:ALA186 4.5 32.6 1.0 CG2 A:VAL222 4.5 39.8 1.0 CE1 A:PHE238 4.5 34.6 1.0 CA A:PHE238 4.6 33.0 1.0 F29 A:6ZV803 4.7 36.1 1.0 CZ A:PHE238 4.8 36.0 1.0 CD1 A:LEU294 4.9 31.1 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of the Human DYRK1A Kinase Domain Bound to Abemaciclib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of the Human DYRK1A Kinase Domain Bound to Abemaciclib within 5.0Å range: probe atom residue distance (Å) B Occ B:F504 b:34.2 occ:1.00 F29 B:6ZV504 0.0 34.2 1.0 C20 B:6ZV504 1.4 33.7 1.0 C21 B:6ZV504 2.4 32.3 1.0 C19 B:6ZV504 2.4 31.8 1.0 N24 B:6ZV504 3.1 32.2 1.0 O B:HOH731 3.1 34.0 1.0 CE2 B:PHE238 3.2 32.7 1.0 CZ B:PHE238 3.3 31.4 1.0 CD B:LYS188 3.4 31.7 1.0 O B:HOH622 3.5 34.2 1.0 OE2 B:GLU203 3.5 39.4 1.0 NZ B:LYS188 3.5 36.2 1.0 C18 B:6ZV504 3.7 32.8 1.0 C16 B:6ZV504 3.7 33.0 1.0 CE B:LYS188 4.0 35.0 1.0 CD2 B:PHE238 4.0 32.5 1.0 N B:ASP307 4.1 30.4 1.0 CE1 B:PHE238 4.2 29.8 1.0 C17 B:6ZV504 4.2 30.6 1.0 CA B:ASP307 4.2 29.8 1.0 C23 B:6ZV504 4.4 35.2 1.0 CG B:LYS188 4.6 30.8 1.0 F15 B:6ZV504 4.6 35.9 1.0 CB B:LYS188 4.6 29.2 1.0 N22 B:6ZV504 4.6 34.0 1.0 CD B:GLU203 4.7 41.7 1.0 CG B:PHE238 4.8 31.6 1.0 CD1 B:PHE238 4.9 29.4 1.0 CB B:VAL306 5.0 37.0 1.0 CB B:ASP307 5.0 39.3 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of the Human DYRK1A Kinase Domain Bound to Abemaciclib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of the Human DYRK1A Kinase Domain Bound to Abemaciclib within 5.0Å range: probe atom residue distance (Å) B Occ B:F504 b:35.9 occ:1.00 F15 B:6ZV504 0.0 35.9 1.0 C5 B:6ZV504 1.4 32.6 1.0 C6 B:6ZV504 2.4 34.0 1.0 C4 B:6ZV504 2.4 35.0 1.0 C21 B:6ZV504 2.7 32.3 1.0 C16 B:6ZV504 3.0 33.0 1.0 CB B:PHE238 3.1 32.8 1.0 CG B:PHE238 3.2 31.6 1.0 CG1 B:VAL222 3.4 37.6 1.0 CD2 B:PHE238 3.5 32.5 1.0 N3 B:6ZV504 3.7 35.1 1.0 N1 B:6ZV504 3.7 38.2 1.0 CG1 B:VAL306 3.7 44.6 1.0 CD1 B:PHE238 3.7 29.4 1.0 C20 B:6ZV504 4.1 33.7 1.0 O B:GLU239 4.1 41.0 1.0 C2 B:6ZV504 4.1 32.3 1.0 CB B:VAL222 4.2 37.3 1.0 O B:HOH731 4.3 34.0 1.0 C17 B:6ZV504 4.3 30.6 1.0 CE2 B:PHE238 4.3 32.7 1.0 CB B:ALA186 4.5 36.4 1.0 CB B:VAL306 4.5 37.0 1.0 CE1 B:PHE238 4.5 29.8 1.0 F29 B:6ZV504 4.6 34.2 1.0 CG2 B:VAL222 4.6 42.0 1.0 CA B:PHE238 4.6 33.1 1.0 CZ B:PHE238 4.8 31.4 1.0 CD1 B:LEU294 4.9 36.9 1.0

I.H.Kaltheuner, K.Anand, J.Moecking, R.Duster, J.Wang, N.S.Gray, M.Geyer. Abemaciclib Is A Potent Inhibitor of DYRK1A and Hip Kinases Involved in Transcriptional Regulation To Be Published.