Fluorine in PDB 4fki: Crystal Structure of the CDK2 in Complex with Aminopyrazole Inhibitor

All present enzymatic activity of Crystal Structure of the CDK2 in Complex with Aminopyrazole Inhibitor:
2.7.11.22;

The structure of Crystal Structure of the CDK2 in Complex with Aminopyrazole Inhibitor, PDB code: 4fki was solved by Y.N.Kang, J.A.Stuckey, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.84 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.426, 71.566, 72.310, 90.00, 90.00, 90.00
R / Rfree (%)	17.4 / 19.8

The binding sites of Fluorine atom in the Crystal Structure of the CDK2 in Complex with Aminopyrazole Inhibitor (pdb code 4fki). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of the CDK2 in Complex with Aminopyrazole Inhibitor, PDB code: 4fki:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of the CDK2 in Complex with Aminopyrazole Inhibitor


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 CDK2 in Complex with Aminopyrazole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:49.5 occ:1.00 F1 A:09K301 0.0 49.5 1.0 C1 A:09K301 1.3 47.8 1.0 F2 A:09K301 2.1 52.4 1.0 F3 A:09K301 2.2 50.7 1.0 O1 A:09K301 2.2 39.0 1.0 OE1 A:GLU8 3.1 75.9 0.8 CD A:GLU8 3.2 75.0 0.8 CG A:GLU8 3.2 48.4 1.0 C2 A:09K301 3.5 30.0 1.0 O A:LYS9 3.7 40.5 1.0 O A:HOH578 3.7 60.9 0.8 OE2 A:GLU8 3.9 69.5 0.8 CB A:GLU8 3.9 41.9 1.0 O A:HOH487 4.0 31.2 1.0 C7 A:09K301 4.3 26.7 1.0 C3 A:09K301 4.4 27.2 1.0 O A:HOH566 4.6 45.6 1.0 C A:LYS9 4.7 37.7 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of the CDK2 in Complex with Aminopyrazole Inhibitor


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 CDK2 in Complex with Aminopyrazole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:52.4 occ:1.00 F2 A:09K301 0.0 52.4 1.0 C1 A:09K301 1.3 47.8 1.0 F3 A:09K301 2.1 50.7 1.0 F1 A:09K301 2.1 49.5 1.0 O1 A:09K301 2.3 39.0 1.0 O A:HOH487 2.8 31.2 1.0 O A:HOH424 3.0 22.4 1.0 C2 A:09K301 3.0 30.0 1.0 C7 A:09K301 3.1 26.7 1.0 CD A:GLU8 3.2 75.0 0.8 OE2 A:GLU8 3.2 69.5 0.8 O A:HOH578 3.4 60.9 0.8 CG A:GLU8 3.4 48.4 1.0 OE1 A:GLU8 3.7 75.9 0.8 CD A:LYS20 4.1 22.3 1.0 C3 A:09K301 4.4 27.2 1.0 C6 A:09K301 4.5 23.9 1.0 HG12 A:ILE10 4.5 32.0 1.0 O A:HOH442 4.6 27.0 1.0 HG13 A:ILE10 4.7 31.5 1.0 CB A:GLU8 4.7 41.9 1.0 NZ A:LYS20 4.7 20.8 1.0 CB A:LYS20 4.8 21.8 1.0 CZ A:PHE82 4.9 21.6 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of the CDK2 in Complex with Aminopyrazole Inhibitor


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 CDK2 in Complex with Aminopyrazole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:50.7 occ:1.00 F3 A:09K301 0.0 50.7 1.0 C1 A:09K301 1.3 47.8 1.0 F2 A:09K301 2.1 52.4 1.0 F1 A:09K301 2.2 49.5 1.0 O1 A:09K301 2.2 39.0 1.0 C2 A:09K301 2.7 30.0 1.0 HG13 A:ILE10 2.9 31.5 1.0 HG12 A:ILE10 3.0 32.0 1.0 C7 A:09K301 3.2 26.7 1.0 O A:LYS9 3.3 40.5 1.0 CG A:GLU8 3.4 48.4 1.0 CG1 A:ILE10 3.5 30.9 1.0 C3 A:09K301 3.6 27.2 1.0 CA A:ILE10 3.6 30.4 1.0 C A:LYS9 3.8 37.7 1.0 N A:ILE10 3.9 31.3 1.0 CD A:GLU8 4.0 75.0 0.8 CB A:ILE10 4.2 32.2 1.0 CB A:LYS20 4.2 21.8 1.0 O A:GLU8 4.3 33.7 1.0 CB A:GLU8 4.3 41.9 1.0 C6 A:09K301 4.4 23.9 1.0 C A:GLU8 4.4 39.3 1.0 OE2 A:GLU8 4.5 69.5 0.8 OE1 A:GLU8 4.5 75.9 0.8 O A:HOH578 4.6 60.9 0.8 CD1 A:ILE10 4.7 28.2 1.0 C4 A:09K301 4.7 27.6 1.0 N A:LYS9 4.7 36.7 1.0 CD A:LYS20 4.7 22.3 1.0 C A:ILE10 4.8 38.1 1.0 O A:HOH566 4.9 45.6 1.0 O A:HOH424 4.9 22.4 1.0 CA A:LYS9 4.9 34.3 1.0 O A:HOH487 4.9 31.2 1.0 HG23 A:ILE10 4.9 34.6 1.0 CA A:GLU8 5.0 39.8 1.0

Y.N.Kang, J.A.Stuckey. Crystal Structure of the CDK2 in Complex with Aminopyrazole Inhibitor To Be Published.