Fluorine in PDB 7kjs: Crystal Structure of CDK2/Cyclin E in Complex with Pf-06873600

All present enzymatic activity of Crystal Structure of CDK2/Cyclin E in Complex with Pf-06873600:
2.7.11.22;

The structure of Crystal Structure of CDK2/Cyclin E in Complex with Pf-06873600, PDB code: 7kjs was solved by M.A.Mctigue, Y.He, R.A.Ferre, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	83.38 / 2.19
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	100.304, 100.304, 149.982, 90, 90, 90
R / Rfree (%)	22.8 / 27.8

The binding sites of Fluorine atom in the Crystal Structure of CDK2/Cyclin E in Complex with Pf-06873600 (pdb code 7kjs). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of CDK2/Cyclin E in Complex with Pf-06873600, PDB code: 7kjs:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of CDK2/Cyclin E in Complex with Pf-06873600


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 CDK2/Cyclin E in Complex with Pf-06873600 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:48.6 occ:1.00 F1 A:WG1301 0.0 48.6 1.0 C20 A:WG1301 1.4 48.5 1.0 F2 A:WG1301 2.2 49.8 1.0 C6 A:WG1301 2.3 46.7 1.0 O1 A:WG1301 2.8 46.5 1.0 C5 A:WG1301 2.9 46.3 1.0 CE1 A:PHE80 3.2 43.1 1.0 C7 A:WG1301 3.4 45.8 1.0 O A:HOH410 3.4 50.6 1.0 CE A:LYS33 3.4 57.5 1.0 CD1 A:PHE80 3.4 42.9 1.0 NZ A:LYS33 3.6 60.4 1.0 CZ A:PHE80 3.7 42.6 1.0 CD A:LYS33 3.8 54.7 1.0 CB A:LYS33 4.0 48.9 1.0 CG A:PHE80 4.1 42.4 1.0 N3 A:WG1301 4.2 45.8 1.0 CE2 A:PHE80 4.3 42.7 1.0 CG2 A:VAL18 4.3 47.7 1.0 CD2 A:PHE80 4.5 42.4 1.0 CG A:LYS33 4.5 51.3 1.0 CG1 A:VAL18 4.5 47.2 1.0 C3 A:WG1301 4.6 45.1 1.0 O A:HOH432 4.6 56.2 1.0 OE2 A:GLU51 4.8 61.6 1.0 C2 A:WG1301 4.9 45.3 1.0 CB A:PHE80 5.0 43.1 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of CDK2/Cyclin E in Complex with Pf-06873600


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 CDK2/Cyclin E in Complex with Pf-06873600 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:49.8 occ:1.00 F2 A:WG1301 0.0 49.8 1.0 C20 A:WG1301 1.4 48.5 1.0 F1 A:WG1301 2.2 48.6 1.0 C6 A:WG1301 2.4 46.7 1.0 O1 A:WG1301 2.8 46.5 1.0 O A:HOH432 2.9 56.2 1.0 C5 A:WG1301 2.9 46.3 1.0 O A:HOH410 3.3 50.6 1.0 N A:ASP145 3.5 42.2 1.0 C7 A:WG1301 3.5 45.8 1.0 CA A:ASP145 3.6 42.9 1.0 OE2 A:GLU51 3.8 61.6 1.0 CB A:ASP145 4.0 45.5 1.0 NZ A:LYS33 4.0 60.4 1.0 CZ A:PHE80 4.1 42.6 1.0 N3 A:WG1301 4.3 45.8 1.0 CE2 A:PHE80 4.3 42.7 1.0 CE1 A:PHE80 4.3 43.1 1.0 CG A:ASP145 4.3 51.7 1.0 CE A:LYS33 4.5 57.5 1.0 C19 A:WG1301 4.6 44.8 1.0 CD2 A:PHE80 4.6 42.4 1.0 C A:ALA144 4.6 41.5 1.0 CB A:ALA144 4.6 40.7 1.0 CD1 A:PHE80 4.6 42.9 1.0 C3 A:WG1301 4.7 45.1 1.0 OD1 A:ASP145 4.7 53.3 1.0 OD2 A:ASP145 4.8 55.0 1.0 CG A:PHE80 4.8 42.4 1.0 CD A:GLU51 4.8 59.0 1.0 C A:ASP145 4.9 42.6 1.0 CA A:ALA144 5.0 40.9 1.0

K.D.Freeman-Cook, R.L.Hoffman, D.C.Behenna, B.Boras, J.Carelli, W.Diehl, R.A.Ferre, Y.A.He, A.Hui, B.Huang, N.Huser, R.Jones, S.E.Kephart, J.Lapek, M.Mctigue, N.Miller, B.W.Murray, A.Nagata, L.Nguyen, S.Niessen, S.Ninkovic, I.O'doherty, M.A.Ornelas, J.Solowiej, S.C.Sutton, K.Tran, E.Tseng, R.Visswanathan, M.Xu, L.Zehnder, Q.Zhang, C.Zhang, S.Dann. Discovery of Pf-06873600, A CDK2/4/6 Inhibitor For the Treatment of Cancer. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 34110834
DOI: 10.1021/ACS.JMEDCHEM.1C00159