Fluorine in PDB 1pye: Crystal Structure of CDK2 with Inhibitor

The structure of Crystal Structure of CDK2 with Inhibitor, PDB code: 1pye was solved by F.Zhang, C.Hamdouchi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	52.803, 72.111, 71.090, 90.00, 90.00, 90.00
R / Rfree (%)	23.9 / 25.2

The binding sites of Fluorine atom in the Crystal Structure of CDK2 with Inhibitor (pdb code 1pye). 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 with Inhibitor, PDB code: 1pye:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of CDK2 with 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 CDK2 with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F700 b:45.8 occ:0.50 F36 A:PM1700 0.0 45.8 0.5 C25 A:PM1700 1.3 46.2 0.5 C26 A:PM1700 2.4 46.4 0.5 C24 A:PM1700 2.4 46.7 0.5 C23 A:PM1700 2.9 47.0 0.5 CD A:LYS33 3.0 45.7 1.0 O33 A:PM1700 3.2 46.4 0.5 CG2 A:VAL18 3.3 45.1 1.0 CG A:LYS33 3.5 44.5 1.0 CB A:LYS33 3.6 42.1 1.0 C27 A:PM1700 3.7 46.4 0.5 C29 A:PM1700 3.7 47.0 0.5 CE A:LYS33 3.8 47.6 1.0 NZ A:LYS33 3.9 48.5 1.0 C1 A:PM1700 3.9 47.0 0.5 C28 A:PM1700 4.2 46.6 0.5 CE2 A:PHE80 4.3 31.6 1.0 OD2 A:ASP145 4.4 49.8 1.0 CG A:ASP145 4.4 46.6 1.0 C2 A:PM1700 4.5 47.6 0.5 CD2 A:PHE80 4.5 32.3 1.0 CB A:ASP145 4.6 44.0 1.0 CB A:VAL18 4.6 45.2 1.0 CG1 A:VAL18 4.7 45.4 1.0 CA A:LYS33 4.8 42.7 1.0 F39 A:PM1700 4.9 47.4 0.5 OD1 A:ASP145 4.9 48.8 1.0 C6 A:PM1700 4.9 47.1 0.5

Fluorine binding site 2 out of 2 in the Crystal Structure of CDK2 with 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 CDK2 with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F700 b:47.4 occ:0.50 F39 A:PM1700 0.0 47.4 0.5 C29 A:PM1700 1.3 47.0 0.5 C28 A:PM1700 2.3 46.6 0.5 C24 A:PM1700 2.5 46.7 0.5 C23 A:PM1700 3.1 47.0 0.5 CB A:ALA144 3.1 29.3 1.0 C2 A:PM1700 3.5 47.6 0.5 C1 A:PM1700 3.5 47.0 0.5 C27 A:PM1700 3.7 46.4 0.5 C25 A:PM1700 3.7 46.2 0.5 O A:GLN131 3.8 31.5 1.0 CA A:ASN132 3.8 30.0 1.0 OD1 A:ASN132 3.9 39.6 1.0 O33 A:PM1700 3.9 46.4 0.5 CD2 A:LEU134 4.1 31.3 1.0 CB A:ASP145 4.1 44.0 1.0 CD1 A:LEU134 4.1 30.1 1.0 C26 A:PM1700 4.2 46.4 0.5 CG A:LEU134 4.2 30.4 1.0 O A:ASN132 4.3 26.6 1.0 C A:ASN132 4.3 28.8 1.0 C18 A:PM1700 4.3 52.0 0.5 C A:ALA144 4.3 32.4 1.0 CA A:ALA144 4.3 30.3 1.0 C19 A:PM1700 4.3 51.7 0.5 N A:ASP145 4.4 36.5 1.0 CB A:ASN132 4.4 33.3 1.0 N3 A:PM1700 4.5 48.3 0.5 CG A:ASN132 4.6 37.0 1.0 C A:GLN131 4.7 30.8 1.0 C17 A:PM1700 4.7 51.9 0.5 C6 A:PM1700 4.7 47.1 0.5 O A:ALA144 4.7 29.7 1.0 N A:ASN132 4.7 30.0 1.0 C14 A:PM1700 4.8 51.3 0.5 F36 A:PM1700 4.9 45.8 0.5 CA A:ASP145 4.9 40.7 1.0

C.Hamdouchi, H.Keyser, E.Collins, C.Jaramillo, J.E.De Diego, C.D.Spencer, J.A.Dempsey, B.D.Anderson, T.Leggett, N.B.Stamm, R.M.Schultz, S.A.Watkins, K.Cocke, S.Lemke, T.F.Burke, R.P.Beckmann, J.T.Dixon, T.M.Gurganus, N.B.Rankl, K.A.Houck, F.Zhang, M.Vieth, J.Espinosa, D.E.Timm, R.M.Campbell, B.K.Patel, H.B.Brooks. The Discovery of A New Structural Class of Cyclin-Dependent Kinase Inhibitors, Aminoimidazo[1,2-A]Pyridines. Mol.Cancer Ther. V. 3 1 2004.
ISSN: ISSN 1535-7163
PubMed: 14749470