Fluorine in PDB 1h00: 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: 1h00 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)	32.30 / 1.6
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.529, 72.239, 72.137, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Fluorine atom in the CDK2 in Complex with A Disubstituted 4, 6-Bis Anilino Pyrimidine CDK4 Inhibitor (pdb code 1h00). 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: 1h00:
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:F1300 b:51.4 occ:0.50 F14 A:FAP1300 0.0 51.4 0.5 C9 A:FCP1400 0.9 50.7 0.5 C9 A:FAP1300 1.4 51.0 0.5 F14 A:FCP1400 1.4 50.3 0.5 C10 A:FCP1400 1.7 50.8 0.5 C8 A:FCP1400 2.0 50.4 0.5 C10 A:FAP1300 2.4 50.8 0.5 C8 A:FAP1300 2.4 50.5 0.5 C11 A:FCP1400 2.8 50.7 0.5 N7 A:FAP1300 2.8 48.0 0.5 N7 A:FCP1400 2.8 48.0 0.5 C13 A:FCP1400 3.0 50.5 0.5 OD1 A:ASP145 3.1 38.4 0.5 CG2 A:VAL18 3.2 36.7 1.0 C12 A:FCP1400 3.2 50.7 0.5 CD A:LYS33 3.5 39.4 1.0 C11 A:FAP1300 3.7 50.9 0.5 OD1 A:ASP145 3.7 33.4 0.5 C13 A:FAP1300 3.7 50.2 0.5 CG A:ASP145 3.9 37.1 0.5 OD2 A:ASP145 4.0 38.4 0.5 CG1 A:VAL18 4.1 34.8 1.0 CG A:LYS33 4.1 35.2 1.0 CE A:LYS33 4.2 43.6 1.0 C3 A:FAP1300 4.2 44.8 0.5 C3 A:FCP1400 4.2 44.8 0.5 F15 A:FCP1400 4.2 50.9 0.5 CG A:ASP145 4.2 32.9 0.5 C12 A:FAP1300 4.2 50.5 0.5 CB A:VAL18 4.2 36.0 1.0 CB A:LYS33 4.3 31.4 1.0 NZ A:LYS33 4.4 45.9 1.0 CB A:ASP145 4.5 31.2 0.5 CE2 A:PHE80 4.8 23.9 1.0 N2 A:FAP1300 4.9 41.9 0.5 N2 A:FCP1400 4.9 41.9 0.5 CD2 A:PHE80 4.9 24.5 1.0 F15 A:FAP1300 4.9 51.6 0.5 OD2 A:ASP145 4.9 33.7 0.5

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:F1300 b:51.6 occ:0.50 F15 A:FAP1300 0.0 51.6 0.5 C13 A:FAP1300 1.4 50.2 0.5 C12 A:FAP1300 2.4 50.5 0.5 C8 A:FAP1300 2.5 50.5 0.5 F15 A:FCP1400 2.6 50.9 0.5 C13 A:FCP1400 2.9 50.5 0.5 N7 A:FAP1300 3.0 48.0 0.5 N7 A:FCP1400 3.0 48.0 0.5 C8 A:FCP1400 3.0 50.4 0.5 C4 A:FAP1300 3.1 43.4 0.5 C4 A:FCP1400 3.1 43.4 0.5 CD2 A:LEU134 3.2 23.9 1.0 C3 A:FAP1300 3.2 44.8 0.5 C3 A:FCP1400 3.2 44.8 0.5 CD1 A:LEU134 3.5 24.8 1.0 O A:GLN131 3.5 21.9 1.0 C11 A:FAP1300 3.7 50.9 0.5 CG A:LEU134 3.7 21.4 1.0 C9 A:FAP1300 3.7 51.0 0.5 C12 A:FCP1400 3.9 50.7 0.5 O A:HOH2080 3.9 34.5 1.0 CB A:ALA144 3.9 23.6 1.0 CA A:ASN132 4.1 17.8 1.0 C9 A:FCP1400 4.1 50.7 0.5 C5 A:FAP1300 4.2 42.0 0.5 C5 A:FCP1400 4.2 42.0 0.5 C10 A:FAP1300 4.2 50.8 0.5 C18 A:FAP1300 4.2 45.8 0.5 C18 A:FCP1400 4.2 45.8 0.5 N2 A:FAP1300 4.4 41.9 0.5 N2 A:FCP1400 4.4 41.9 0.5 C A:GLN131 4.6 19.9 1.0 CB A:ASN132 4.6 21.7 1.0 C A:ASN132 4.7 17.7 1.0 C11 A:FCP1400 4.8 50.7 0.5 N16 A:FAP1300 4.9 43.1 0.5 N16 A:FCP1400 4.9 43.1 0.5 C10 A:FCP1400 4.9 50.8 0.5 N A:ASN132 4.9 19.0 1.0 F14 A:FCP1400 4.9 50.3 0.5 F14 A:FAP1300 4.9 51.4 0.5 O A:ASN132 4.9 18.4 1.0 C17 A:FAP1300 5.0 44.2 0.5 C17 A:FCP1400 5.0 44.2 0.5

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:F1400 b:50.3 occ:0.50 F14 A:FCP1400 0.0 50.3 0.5 C9 A:FCP1400 1.4 50.7 0.5 F14 A:FAP1300 1.4 51.4 0.5 OD1 A:ASP145 1.9 38.4 0.5 C9 A:FAP1300 1.9 51.0 0.5 C10 A:FCP1400 2.4 50.8 0.5 C8 A:FCP1400 2.4 50.4 0.5 C8 A:FAP1300 2.6 50.5 0.5 N7 A:FAP1300 2.8 48.0 0.5 N7 A:FCP1400 2.8 48.0 0.5 C10 A:FAP1300 2.9 50.8 0.5 CG A:ASP145 3.0 37.1 0.5 OD1 A:ASP145 3.1 33.4 0.5 OD2 A:ASP145 3.5 38.4 0.5 CB A:ASP145 3.5 31.2 0.5 CG A:ASP145 3.5 32.9 0.5 C11 A:FCP1400 3.7 50.7 0.5 C13 A:FCP1400 3.7 50.5 0.5 CD A:LYS33 3.8 39.4 1.0 C13 A:FAP1300 3.9 50.2 0.5 CA A:ASP145 4.0 30.5 0.5 CE2 A:PHE80 4.0 23.9 1.0 C11 A:FAP1300 4.1 50.9 0.5 N A:ASP145 4.1 26.6 0.5 C3 A:FAP1300 4.2 44.8 0.5 C3 A:FCP1400 4.2 44.8 0.5 C12 A:FCP1400 4.2 50.7 0.5 NZ A:LYS33 4.3 45.9 1.0 CD2 A:PHE80 4.3 24.5 1.0 CB A:ASP145 4.3 34.5 0.5 CE A:LYS33 4.4 43.6 1.0 N A:ASP145 4.4 27.9 0.5 C12 A:FAP1300 4.4 50.5 0.5 CA A:ASP145 4.5 32.9 0.5 OD2 A:ASP145 4.5 33.7 0.5 CG2 A:VAL18 4.6 36.7 1.0 N2 A:FAP1300 4.6 41.9 0.5 N2 A:FCP1400 4.6 41.9 0.5 CZ A:PHE80 4.7 23.4 1.0 CG A:LYS33 4.7 35.2 1.0 CB A:LYS33 4.8 31.4 1.0 F15 A:FAP1300 4.9 51.6 0.5 F15 A:FCP1400 4.9 50.9 0.5 CB A:ALA144 5.0 23.6 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:F1400 b:50.9 occ:0.50 F15 A:FCP1400 0.0 50.9 0.5 C13 A:FCP1400 1.4 50.5 0.5 C13 A:FAP1300 2.3 50.2 0.5 C12 A:FCP1400 2.4 50.7 0.5 C8 A:FCP1400 2.5 50.4 0.5 C8 A:FAP1300 2.5 50.5 0.5 F15 A:FAP1300 2.6 51.6 0.5 C4 A:FAP1300 2.8 43.4 0.5 C4 A:FCP1400 2.8 43.4 0.5 C12 A:FAP1300 2.9 50.5 0.5 N7 A:FAP1300 3.1 48.0 0.5 N7 A:FCP1400 3.1 48.0 0.5 C9 A:FAP1300 3.3 51.0 0.5 C3 A:FAP1300 3.3 44.8 0.5 C3 A:FCP1400 3.3 44.8 0.5 CG2 A:ILE10 3.5 52.0 1.0 C11 A:FAP1300 3.6 50.9 0.5 C11 A:FCP1400 3.7 50.7 0.5 C10 A:FAP1300 3.7 50.8 0.5 C9 A:FCP1400 3.7 50.7 0.5 O A:HOH2080 3.8 34.5 1.0 C18 A:FAP1300 3.9 45.8 0.5 C18 A:FCP1400 3.9 45.8 0.5 C5 A:FAP1300 4.1 42.0 0.5 C5 A:FCP1400 4.1 42.0 0.5 F14 A:FAP1300 4.2 51.4 0.5 C10 A:FCP1400 4.2 50.8 0.5 CG1 A:VAL18 4.4 34.8 1.0 C17 A:FAP1300 4.4 44.2 0.5 C17 A:FCP1400 4.4 44.2 0.5 C19 A:FAP1300 4.5 45.9 0.5 C19 A:FCP1400 4.5 45.9 0.5 N16 A:FAP1300 4.6 43.1 0.5 N16 A:FCP1400 4.6 43.1 0.5 CB A:ILE10 4.7 50.8 1.0 CB A:VAL18 4.7 36.0 1.0 N2 A:FAP1300 4.7 41.9 0.5 N2 A:FCP1400 4.7 41.9 0.5 CG2 A:VAL18 4.8 36.7 1.0 F14 A:FCP1400 4.9 50.3 0.5 O A:GLN131 5.0 21.9 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