Fluorine in PDB 2r3i: Crystal Structure of Cyclin-Dependent Kinase 2 with Inhibitor

All present enzymatic activity of Crystal Structure of Cyclin-Dependent Kinase 2 with Inhibitor:
2.7.11.22;

The structure of Crystal Structure of Cyclin-Dependent Kinase 2 with Inhibitor, PDB code: 2r3i was solved by T.O.Fischmann, A.W.Hruza, V.M.Madison, J.S.Duca, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	21.80 / 1.28
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	52.930, 71.710, 71.760, 90.00, 90.00, 90.00
R / Rfree (%)	17.7 / 20.2

The binding sites of Fluorine atom in the Crystal Structure of Cyclin-Dependent Kinase 2 with Inhibitor (pdb code 2r3i). 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 Cyclin-Dependent Kinase 2 with Inhibitor, PDB code: 2r3i:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Cyclin-Dependent Kinase 2 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 Cyclin-Dependent Kinase 2 with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:11.1 occ:0.60 F24 A:SCF501 0.0 11.1 0.6 C19 A:SCF501 1.0 13.6 0.4 C23 A:SCF501 1.4 10.1 0.6 C20 A:SCF501 2.1 13.7 0.4 C11 A:SCF501 2.1 13.7 0.4 C22 A:SCF501 2.4 10.8 0.6 C11 A:SCF501 2.5 9.4 0.6 C07 A:SCF501 2.6 14.0 0.4 N06 A:SCF501 2.8 13.9 0.4 N06 A:SCF501 2.9 9.2 0.6 C07 A:SCF501 2.9 9.8 0.6 NZ A:LYS33 3.2 11.3 1.0 O A:GLN131 3.3 12.2 0.6 C21 A:SCF501 3.3 13.3 0.4 C23 A:SCF501 3.4 14.0 0.4 O A:GLN131 3.5 10.8 0.4 CB A:ASN132 3.6 10.5 1.0 CA A:ASN132 3.6 10.2 1.0 C08 A:SCF501 3.7 13.8 0.4 C21 A:SCF501 3.7 11.3 0.6 C19 A:SCF501 3.7 9.9 0.6 CB A:ALA144 3.8 10.3 1.0 C22 A:SCF501 3.8 14.1 0.4 C02 A:SCF501 4.0 14.3 0.4 C02 A:SCF501 4.0 8.9 0.6 C08 A:SCF501 4.0 9.6 0.6 OD2 A:ASP145 4.2 12.8 1.0 O A:HOH1202 4.2 13.0 1.0 C A:GLN131 4.2 11.5 0.6 C A:GLN131 4.2 11.0 0.4 C20 A:SCF501 4.2 11.4 0.6 N A:ASN132 4.3 10.3 1.0 CE A:LYS33 4.5 11.3 1.0 OD1 A:ASP145 4.5 12.1 1.0 CG A:ASP145 4.5 12.7 1.0 O A:HOH1196 4.5 17.9 1.0 CD2 A:LEU134 4.5 12.3 1.0 F24 A:SCF501 4.6 14.2 0.4 C A:ASN132 4.7 10.1 1.0 C09 A:SCF501 4.7 14.2 0.4 CD1 A:LEU134 4.8 12.5 1.0 N03 A:SCF501 4.8 14.4 0.4 O A:HOH1190 4.8 14.6 1.0 C01 A:SCF501 4.9 9.5 0.6 O A:HOH1193 4.9 13.1 1.0 O A:ASN132 4.9 10.9 1.0 CG A:GLN131 4.9 23.1 0.4 N03 A:SCF501 4.9 8.1 0.6 C09 A:SCF501 4.9 10.1 0.6 CG A:LEU134 5.0 11.6 1.0 C01 A:SCF501 5.0 14.8 0.4 CG A:ASN132 5.0 9.9 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Cyclin-Dependent Kinase 2 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 Cyclin-Dependent Kinase 2 with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:14.2 occ:0.40 F24 A:SCF501 0.0 14.2 0.4 C19 A:SCF501 1.0 9.9 0.6 C23 A:SCF501 1.4 14.0 0.4 C20 A:SCF501 2.0 11.4 0.6 C11 A:SCF501 2.1 9.4 0.6 C22 A:SCF501 2.4 14.1 0.4 C11 A:SCF501 2.5 13.7 0.4 C07 A:SCF501 2.7 9.8 0.6 C08 A:SCF501 3.0 9.6 0.6 C07 A:SCF501 3.0 14.0 0.4 O A:ILE10 3.1 26.5 1.0 C08 A:SCF501 3.1 13.8 0.4 C21 A:SCF501 3.3 11.3 0.6 O A:HOH1198 3.3 26.7 1.0 C23 A:SCF501 3.3 10.1 0.6 CA A:GLY11 3.6 22.7 1.0 C A:ILE10 3.6 25.8 1.0 CB A:VAL18 3.7 14.6 1.0 CG1 A:VAL18 3.7 14.5 1.0 C21 A:SCF501 3.7 13.3 0.4 C19 A:SCF501 3.7 13.6 0.4 N06 A:SCF501 3.8 9.2 0.6 C22 A:SCF501 3.8 10.8 0.6 O A:HOH1196 3.8 17.9 1.0 CG1 A:ILE10 3.8 17.6 1.0 N A:GLY11 3.9 23.5 1.0 CG2 A:VAL18 3.9 14.6 1.0 N06 A:SCF501 4.0 13.9 0.4 C09 A:SCF501 4.2 10.1 0.6 C20 A:SCF501 4.2 13.7 0.4 C A:GLY11 4.3 21.8 1.0 C09 A:SCF501 4.3 14.2 0.4 CD1 A:ILE10 4.3 18.2 1.0 CB A:ILE10 4.5 19.3 1.0 F24 A:SCF501 4.6 11.1 0.6 CA A:ILE10 4.7 19.6 1.0 C02 A:SCF501 4.7 8.9 0.6 C14 A:SCF501 4.7 15.8 0.6 NE2 A:GLN131 4.8 16.2 0.4 N03 A:SCF501 4.9 8.1 0.6 O A:GLY11 4.9 21.0 1.0 N A:GLU12 4.9 22.4 1.0 C02 A:SCF501 4.9 14.3 0.4

T.O.Fischmann, A.Hruza, J.S.Duca, L.Ramanathan, T.Mayhood, W.T.Windsor, H.V.Le, T.J.Guzi, M.P.Dwyer, K.Paruch, R.J.Doll, E.Lees, D.Parry, W.Seghezzi, V.Madison. Structure-Guided Discovery of Cyclin-Dependent Kinase Inhibitors. Biopolymers V. 89 372 2008.
ISSN: ISSN 0006-3525
PubMed: 17937404
DOI: 10.1002/BIP.20868