Fluorine in PDB 1v1k: CDK2 in Complex with A Disubstituted 4, 6-Bis Anilino Pyrimidine CDK4 Inhibitor

All present enzymatic activity of CDK2 in Complex with A Disubstituted 4, 6-Bis Anilino Pyrimidine CDK4 Inhibitor:
2.7.1.37;

The structure of CDK2 in Complex with A Disubstituted 4, 6-Bis Anilino Pyrimidine CDK4 Inhibitor, PDB code: 1v1k was solved by J.F.Beattie, G.A.Breault, R.P.A.Ellston, S.Green, P.J.Jewsbury, C.J.Midgley, R.T.Naven, C.A.Minshull, R.A.Pauptit, J.A.Tucker, J.E.Pease, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	51.99 / 2.31
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.342, 72.932, 73.838, 90.00, 90.00, 90.00
R / Rfree (%)	20.8 / 26.9

The binding sites of Fluorine atom in the CDK2 in Complex with A Disubstituted 4, 6-Bis Anilino Pyrimidine CDK4 Inhibitor (pdb code 1v1k). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the CDK2 in Complex with A Disubstituted 4, 6-Bis Anilino Pyrimidine CDK4 Inhibitor, PDB code: 1v1k:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the CDK2 in Complex with A Disubstituted 4, 6-Bis Anilino Pyrimidine CDK4 Inhibitor


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 A Disubstituted 4, 6-Bis Anilino Pyrimidine CDK4 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F299 b:50.6 occ:1.00 F1 A:3FP299 0.0 50.6 1.0 C5 A:3FP299 1.4 47.9 1.0 C6 A:3FP299 2.4 47.8 1.0 C4 A:3FP299 2.4 46.0 1.0 N2 A:3FP299 2.8 41.7 1.0 C1 A:3FP299 3.0 39.7 1.0 CD2 A:LEU134 3.1 21.7 1.0 C2 A:3FP299 3.2 37.4 1.0 CB A:ALA144 3.5 26.3 1.0 C9 A:3FP299 3.6 47.0 1.0 C7 A:3FP299 3.7 48.2 1.0 CD1 A:LEU134 3.7 18.6 1.0 CG A:LEU134 3.8 19.4 1.0 O A:GLN131 3.8 23.4 1.0 CA A:ASN132 3.9 22.9 1.0 N A:3FP299 4.0 38.8 1.0 C8 A:3FP299 4.2 49.2 1.0 CB A:ASN132 4.2 22.8 1.0 C3 A:3FP299 4.2 36.5 1.0 C15 A:3FP299 4.4 41.6 1.0 C A:ASN132 4.4 22.2 1.0 O A:ASN132 4.5 22.6 1.0 C A:GLN131 4.8 24.1 1.0 C A:3FP299 4.8 37.1 1.0 N A:ASN132 4.8 23.8 1.0 N1 A:3FP299 4.9 35.2 1.0 CA A:ALA144 4.9 27.1 1.0

Fluorine binding site 2 out of 4 in the CDK2 in Complex with A Disubstituted 4, 6-Bis Anilino Pyrimidine CDK4 Inhibitor


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 A Disubstituted 4, 6-Bis Anilino Pyrimidine CDK4 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F299 b:50.0 occ:1.00 F2 A:3FP299 0.0 50.0 1.0 C21 A:3FP299 1.4 51.8 1.0 F3 A:3FP299 2.2 54.0 1.0 F4 A:3FP299 2.3 53.7 1.0 C8 A:3FP299 2.5 49.2 1.0 C7 A:3FP299 2.9 48.2 1.0 CA A:GLY13 3.3 40.6 1.0 O A:GLU12 3.5 39.9 1.0 C9 A:3FP299 3.6 47.0 1.0 OD2 A:ASP145 3.6 34.4 1.0 N A:GLY13 3.7 39.7 1.0 C A:GLU12 3.7 39.4 1.0 O A:HOH2040 4.1 47.9 1.0 C6 A:3FP299 4.3 47.8 1.0 N A:GLU12 4.5 37.8 1.0 CA A:GLU12 4.7 38.8 1.0 C A:GLY13 4.7 41.3 1.0 CG2 A:VAL18 4.7 27.3 1.0 CG A:ASP145 4.8 34.6 1.0 C4 A:3FP299 4.8 46.0 1.0 C A:GLY11 4.9 37.0 1.0 OD1 A:ASP145 5.0 31.8 1.0 N A:THR14 5.0 41.6 1.0

Fluorine binding site 3 out of 4 in the CDK2 in Complex with A Disubstituted 4, 6-Bis Anilino Pyrimidine CDK4 Inhibitor


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 A Disubstituted 4, 6-Bis Anilino Pyrimidine CDK4 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F299 b:54.0 occ:1.00 F3 A:3FP299 0.0 54.0 1.0 C21 A:3FP299 1.4 51.8 1.0 F2 A:3FP299 2.2 50.0 1.0 F4 A:3FP299 2.3 53.7 1.0 C8 A:3FP299 2.4 49.2 1.0 CG2 A:VAL18 2.5 27.3 1.0 C9 A:3FP299 2.7 47.0 1.0 CB A:VAL18 3.4 28.9 1.0 C7 A:3FP299 3.6 48.2 1.0 CA A:GLY13 4.0 40.6 1.0 N A:GLY13 4.1 39.7 1.0 OD2 A:ASP145 4.1 34.4 1.0 C4 A:3FP299 4.1 46.0 1.0 CG1 A:VAL18 4.4 26.7 1.0 C A:GLU12 4.4 39.4 1.0 O A:GLY16 4.5 36.3 1.0 N A:VAL18 4.5 30.6 1.0 OD1 A:ASP145 4.5 31.8 1.0 O A:HOH2108 4.6 32.2 1.0 CA A:VAL18 4.6 28.4 1.0 C A:GLY11 4.7 37.0 1.0 C6 A:3FP299 4.7 47.8 1.0 N A:GLU12 4.8 37.8 1.0 CG A:ASP145 4.8 34.6 1.0 O A:GLY11 4.8 36.9 1.0 O A:GLU12 4.8 39.9 1.0 N2 A:3FP299 4.9 41.7 1.0 C5 A:3FP299 4.9 47.9 1.0 CA A:GLU12 5.0 38.8 1.0 NZ A:LYS33 5.0 31.4 1.0 CG A:LYS33 5.0 26.1 1.0

Fluorine binding site 4 out of 4 in the CDK2 in Complex with A Disubstituted 4, 6-Bis Anilino Pyrimidine CDK4 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of CDK2 in Complex with A Disubstituted 4, 6-Bis Anilino Pyrimidine CDK4 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F299 b:53.7 occ:1.00 F4 A:3FP299 0.0 53.7 1.0 C21 A:3FP299 1.4 51.8 1.0 F3 A:3FP299 2.3 54.0 1.0 F2 A:3FP299 2.3 50.0 1.0 C8 A:3FP299 2.4 49.2 1.0 C A:GLY11 3.2 37.0 1.0 CA A:GLY11 3.2 36.2 1.0 C7 A:3FP299 3.2 48.2 1.0 N A:GLU12 3.3 37.8 1.0 C9 A:3FP299 3.3 47.0 1.0 O A:GLY11 3.8 36.9 1.0 N A:GLY11 3.8 34.6 1.0 C A:GLU12 3.8 39.4 1.0 O A:GLU12 3.9 39.9 1.0 CG2 A:VAL18 4.0 27.3 1.0 CA A:GLU12 4.1 38.8 1.0 CB A:VAL18 4.1 28.9 1.0 N A:GLY13 4.2 39.7 1.0 C6 A:3FP299 4.5 47.8 1.0 C4 A:3FP299 4.5 46.0 1.0 C A:ILE10 4.5 33.6 1.0 CA A:GLY13 4.6 40.6 1.0 CG2 A:ILE10 4.7 32.0 1.0 O A:ILE10 4.8 33.2 1.0 N A:VAL18 4.9 30.6 1.0

J.F.Beattie, G.A.Breault, R.P.A.Ellston, S.Green, P.J.Jewsbury, C.J.Midgley, R.T.Naven, C.A.Minshull, R.A.Pauptit, J.A.Tucker, J.E.Pease. Cyclin-Dependent Kinase 4 Inhibitors As A Treatment For Cancer. Part 1: Identification and Optimisation of Substituted 4,6-Bis Anilino Pyrimidines Bioorg.Med.Chem.Lett. V. 13 2955 2003.
ISSN: ISSN 0960-894X
PubMed: 12941311
DOI: 10.1016/S0960-894X(03)00202-6