Fluorine in PDB 3r28: CDK2 in Complex with Inhibitor Kvr-1-140

All present enzymatic activity of CDK2 in Complex with Inhibitor Kvr-1-140:
2.7.11.22;

The structure of CDK2 in Complex with Inhibitor Kvr-1-140, PDB code: 3r28 was solved by S.Betzi, R.Alam, H.Han, A.Becker, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	18.82 / 1.75
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.510, 71.600, 72.890, 90.00, 90.00, 90.00
R / Rfree (%)	20.4 / 25.6

The structure of CDK2 in Complex with Inhibitor Kvr-1-140 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the CDK2 in Complex with Inhibitor Kvr-1-140 (pdb code 3r28). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the CDK2 in Complex with Inhibitor Kvr-1-140, PDB code: 3r28:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the CDK2 in Complex with Inhibitor Kvr-1-140


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of CDK2 in Complex with Inhibitor Kvr-1-140 within 5.0Å range: probe atom residue distance (Å) B Occ A:F782 b:34.2 occ:1.00 F22 A:XA0782 0.0 34.2 1.0 C16 A:XA0782 1.3 34.7 1.0 C17 A:XA0782 2.4 33.2 1.0 C15 A:XA0782 2.4 36.6 1.0 F24 A:XA0782 2.7 36.9 1.0 O A:HOH310 3.1 17.0 1.0 CZ A:PHE82 3.4 16.4 1.0 C12 A:XA0782 3.7 33.0 1.0 C14 A:XA0782 3.7 36.8 1.0 CE2 A:PHE82 3.7 15.8 1.0 O A:HOH336 3.8 18.3 1.0 CG1 A:ILE10 4.1 59.7 1.0 C13 A:XA0782 4.2 35.7 1.0 CD1 A:ILE10 4.3 58.9 1.0 CD A:LYS20 4.4 15.9 1.0 O A:HIS84 4.4 16.4 1.0 CG2 A:ILE10 4.5 60.4 1.0 O A:HOH630 4.5 38.1 1.0 CE1 A:PHE82 4.7 16.4 1.0 F23 A:XA0782 4.7 40.4 1.0 CB A:ILE10 4.8 59.8 1.0 C11 A:XA0782 4.9 30.8 1.0

Fluorine binding site 2 out of 3 in the CDK2 in Complex with Inhibitor Kvr-1-140


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of CDK2 in Complex with Inhibitor Kvr-1-140 within 5.0Å range: probe atom residue distance (Å) B Occ A:F782 b:40.4 occ:1.00 F23 A:XA0782 0.0 40.4 1.0 C14 A:XA0782 1.3 36.8 1.0 C13 A:XA0782 2.4 35.7 1.0 C15 A:XA0782 2.4 36.6 1.0 F24 A:XA0782 2.8 36.9 1.0 C16 A:XA0782 3.7 34.7 1.0 C12 A:XA0782 3.7 33.0 1.0 O A:HOH448 3.7 24.4 1.0 C17 A:XA0782 4.2 33.2 1.0 CG2 A:ILE10 4.2 60.4 1.0 O A:HOH603 4.4 44.0 1.0 O A:ILE10 4.4 60.7 1.0 F22 A:XA0782 4.7 34.2 1.0 OD2 A:ASP86 4.8 21.7 1.0 C11 A:XA0782 4.9 30.8 1.0

Fluorine binding site 3 out of 3 in the CDK2 in Complex with Inhibitor Kvr-1-140


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of CDK2 in Complex with Inhibitor Kvr-1-140 within 5.0Å range: probe atom residue distance (Å) B Occ A:F782 b:36.9 occ:1.00 F24 A:XA0782 0.0 36.9 1.0 C15 A:XA0782 1.3 36.6 1.0 C16 A:XA0782 2.4 34.7 1.0 C14 A:XA0782 2.4 36.8 1.0 F22 A:XA0782 2.7 34.2 1.0 F23 A:XA0782 2.8 40.4 1.0 C17 A:XA0782 3.7 33.2 1.0 C13 A:XA0782 3.7 35.7 1.0 C12 A:XA0782 4.2 33.0 1.0 CG2 A:ILE10 4.3 60.4 1.0 O A:HOH336 4.6 18.3 1.0 O A:HOH630 4.6 38.1 1.0 O A:ILE10 4.7 60.7 1.0 CA A:ILE10 4.7 59.9 1.0 O A:HOH310 4.9 17.0 1.0 CB A:ILE10 4.9 59.8 1.0 CG1 A:ILE10 4.9 59.7 1.0

E.Schonbrunn, A.Becker, S.Betzi, R.Alam, H.Han, F.Rawle, V.Katta, J.Jakkaraj, R.Chakrasali, S.Neelam, D.Hook, J.Tash, G.Georg. Structure-Guided Optimization of Novel CDK2 Inhibitors Discovered By High-Throughput Screening To Be Published.