Fluorine in PDB 7ah3: Kinase Domain of Csrc in Complex with A Pyrazolopyrimidine

All present enzymatic activity of Kinase Domain of Csrc in Complex with A Pyrazolopyrimidine:
2.7.10.2;

The structure of Kinase Domain of Csrc in Complex with A Pyrazolopyrimidine, PDB code: 7ah3 was solved by L.Dello Iacono, S.Kleinboelting, A.L.Fallacara, D.Rauh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.26 / 1.95
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	42.26, 63.42, 74.93, 101.72, 90.9, 90.01
R / Rfree (%)	18.7 / 22.6

The binding sites of Fluorine atom in the Kinase Domain of Csrc in Complex with A Pyrazolopyrimidine (pdb code 7ah3). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Kinase Domain of Csrc in Complex with A Pyrazolopyrimidine, PDB code: 7ah3:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Kinase Domain of Csrc in Complex with A Pyrazolopyrimidine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Kinase Domain of Csrc in Complex with A Pyrazolopyrimidine within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:74.0 occ:0.85 F01 A:RCK601 0.0 74.0 0.8 C02 A:RCK601 1.4 64.6 0.8 C03 A:RCK601 2.4 66.1 0.8 C07 A:RCK601 2.4 60.3 0.8 C08 A:RCK601 2.8 59.1 0.8 OD2 A:ASP404 3.3 69.3 1.0 CE A:LYS295 3.3 67.7 1.0 CG A:ASP404 3.4 61.6 1.0 CG2 A:ILE336 3.5 56.9 1.0 C04 A:RCK601 3.6 61.8 0.8 C06 A:RCK601 3.7 57.8 0.8 OD1 A:ASP404 3.7 60.4 1.0 N09 A:RCK601 3.8 55.3 0.8 CD A:LYS295 3.8 58.4 1.0 NZ A:LYS295 3.8 71.3 1.0 CB A:ASP404 3.9 63.8 1.0 CG2 A:THR338 4.0 48.3 1.0 C05 A:RCK601 4.2 56.5 0.8 CB A:ILE336 4.4 53.2 1.0 CD1 A:LEU407 4.4 60.2 1.0 CB A:LYS295 4.4 54.7 1.0 CD1 A:ILE336 4.7 64.5 1.0 CG A:LYS295 4.8 64.9 1.0 C10 A:RCK601 4.9 49.1 0.8 N34 A:RCK601 4.9 50.5 0.8 CE A:MET314 5.0 82.1 1.0

Fluorine binding site 2 out of 2 in the Kinase Domain of Csrc in Complex with A Pyrazolopyrimidine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Kinase Domain of Csrc in Complex with A Pyrazolopyrimidine within 5.0Å range: probe atom residue distance (Å) B Occ B:F1001 b:77.1 occ:1.00 F01 B:RCK1001 0.0 77.1 1.0 C02 B:RCK1001 1.4 72.4 1.0 C07 B:RCK1001 2.4 70.2 1.0 C03 B:RCK1001 2.4 74.1 1.0 C08 B:RCK1001 2.8 63.7 1.0 CE B:LYS295 2.8 83.2 1.0 CB B:LYS295 3.1 65.5 1.0 CG2 B:ILE336 3.2 57.7 1.0 CD B:LYS295 3.4 81.3 1.0 NZ B:LYS295 3.5 87.8 1.0 C04 B:RCK1001 3.6 74.8 1.0 CB B:ILE336 3.6 58.9 1.0 C06 B:RCK1001 3.6 67.9 1.0 CG B:LYS295 3.7 80.4 1.0 C05 B:RCK1001 4.1 70.3 1.0 CD1 B:ILE336 4.2 70.7 1.0 N09 B:RCK1001 4.2 62.9 1.0 CA B:LYS295 4.4 68.7 1.0 O B:ILE336 4.5 60.9 1.0 CG1 B:ILE336 4.5 64.5 1.0 CG2 B:THR338 4.6 49.1 1.0 N B:LYS295 4.7 61.5 1.0 CA B:ILE336 4.8 56.4 1.0 N34 B:RCK1001 4.8 64.0 1.0 C B:ILE336 4.9 60.7 1.0 O B:LYS295 4.9 71.8 1.0 OD1 B:ASP404 4.9 82.9 1.0

L.Dello Iacono, S.Kleinboelting, R.Passannanti, A.L.Fallacara, F.Di Pisa, A.Richters, F.Musumeci, D.Rauh, S.Schenone, M.Botta. Insights Into the Binding of Pyrazolopyrimidines to Src Kinase To Be Published.