Fluorine in PDB 2r3m: 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: 2r3m 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)	36.70 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.240, 70.870, 72.170, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 21.6

The binding sites of Fluorine atom in the Crystal Structure of Cyclin-Dependent Kinase 2 with Inhibitor (pdb code 2r3m). 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: 2r3m:
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:28.0 occ:1.00 F27 A:SCX501 0.0 28.0 1.0 C19 A:SCX501 1.3 27.8 1.0 C20 A:SCX501 2.3 24.6 1.0 C11 A:SCX501 2.4 32.8 1.0 C07 A:SCX501 2.8 30.7 1.0 N06 A:SCX501 3.0 27.2 1.0 O A:HOH1166 3.3 36.4 1.0 CA A:ASN132 3.5 18.1 1.0 CB A:ASN132 3.5 21.7 1.0 O A:GLN131 3.5 23.6 1.0 CB A:ALA144 3.6 20.7 1.0 C21 A:SCX501 3.6 33.4 1.0 C23 A:SCX501 3.6 37.5 1.0 C08 A:SCX501 3.8 26.5 1.0 C02 A:SCX501 4.1 26.1 1.0 C22 A:SCX501 4.1 27.2 1.0 CD2 A:LEU134 4.1 27.1 1.0 OD2 A:ASP145 4.2 45.2 1.0 OD1 A:ASP145 4.2 42.6 1.0 C A:GLN131 4.3 23.1 1.0 CG A:ASP145 4.3 42.7 1.0 N A:ASN132 4.3 18.2 1.0 C A:ASN132 4.4 20.4 1.0 O A:HOH1160 4.4 25.6 1.0 CD1 A:LEU134 4.4 24.3 1.0 CG A:LEU134 4.5 23.5 1.0 O A:ASN132 4.5 19.4 1.0 O A:HOH1181 4.6 52.8 1.0 C09 A:SCX501 4.7 26.0 1.0 F28 A:SCX501 4.7 35.5 1.0 N03 A:SCX501 4.8 24.9 1.0 CA A:ALA144 4.8 20.4 1.0 C A:ALA144 4.9 26.2 1.0 CG A:ASN132 4.9 34.6 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:35.5 occ:1.00 F28 A:SCX501 0.0 35.5 1.0 C23 A:SCX501 1.3 37.5 1.0 C22 A:SCX501 2.4 27.2 1.0 C11 A:SCX501 2.4 32.8 1.0 C07 A:SCX501 2.9 30.7 1.0 C08 A:SCX501 3.2 26.5 1.0 O A:HOH1195 3.4 48.8 1.0 O A:ILE10 3.4 50.4 1.0 CB A:VAL18 3.5 38.8 1.0 C21 A:SCX501 3.6 33.4 1.0 C19 A:SCX501 3.6 27.8 1.0 CG2 A:VAL18 3.7 38.6 1.0 CA A:GLY11 3.7 49.2 1.0 C A:ILE10 3.8 50.0 1.0 N06 A:SCX501 3.8 27.2 1.0 CG1 A:VAL18 3.9 38.3 1.0 CG1 A:ILE10 3.9 45.5 1.0 N A:GLY11 3.9 48.1 1.0 O A:HOH1160 4.0 25.6 1.0 C A:GLY11 4.1 55.6 1.0 C20 A:SCX501 4.1 24.6 1.0 C09 A:SCX501 4.3 26.0 1.0 O A:GLY11 4.3 54.6 1.0 CD1 A:ILE10 4.5 51.9 1.0 CB A:ILE10 4.5 45.4 1.0 C02 A:SCX501 4.7 26.1 1.0 F27 A:SCX501 4.7 28.0 1.0 CA A:ILE10 4.8 42.9 1.0 N A:GLU12 4.8 54.6 1.0 CA A:VAL18 4.9 35.5 1.0 O A:HOH1166 4.9 36.4 1.0 N03 A:SCX501 5.0 24.9 1.0

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