Fluorine in PDB 1r78: CDK2 Complex with A 4-Alkynyl Oxindole Inhibitor

The structure of CDK2 Complex with A 4-Alkynyl Oxindole Inhibitor, PDB code: 1r78 was solved by K.-C.Luk, M.E.Simcox, A.Schutt, K.Rowan, T.Thompson, Y.Chen, U.Kammlott, W.Depinto, P.Dunten, A.Dermatakis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	51.30 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.880, 71.962, 72.779, 90.00, 90.00, 90.00
R / Rfree (%)	21.8 / 26.2

The binding sites of Fluorine atom in the CDK2 Complex with A 4-Alkynyl Oxindole Inhibitor (pdb code 1r78). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the CDK2 Complex with A 4-Alkynyl Oxindole Inhibitor, PDB code: 1r78:

Fluorine binding site 1 out of 1 in the CDK2 Complex with A 4-Alkynyl Oxindole Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of CDK2 Complex with A 4-Alkynyl Oxindole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F299 b:17.4 occ:1.00 F17 A:FMD299 0.0 17.4 1.0 C1 A:FMD299 1.3 16.5 1.0 C2 A:FMD299 2.3 18.6 1.0 C6 A:FMD299 2.4 16.0 1.0 C18 A:FMD299 2.7 20.8 1.0 CB A:ASP145 3.2 17.8 1.0 CA A:ASP145 3.3 17.2 1.0 CG A:ASP145 3.4 18.9 1.0 N A:ASP145 3.4 15.5 1.0 C19 A:FMD299 3.5 24.6 1.0 OD1 A:ASP145 3.7 19.7 1.0 C5 A:FMD299 3.7 16.0 1.0 C3 A:FMD299 3.7 16.1 1.0 O A:HOH344 3.9 27.5 1.0 OD2 A:ASP145 3.9 20.4 1.0 C4 A:FMD299 4.1 15.3 1.0 CE A:LYS33 4.2 27.9 1.0 CG2 A:VAL18 4.2 18.9 1.0 C A:ALA144 4.4 14.6 1.0 CB A:ALA144 4.6 12.6 1.0 C20 A:FMD299 4.7 28.7 1.0 C A:ASP145 4.7 17.7 1.0 O27 A:FMD299 4.8 28.8 1.0 C7 A:FMD299 4.9 15.9 1.0 CD A:LYS33 4.9 25.7 1.0 CE2 A:PHE80 4.9 14.7 1.0

K.-C.Luk, M.E.Simcox, A.Schutt, K.Rowan, T.Thompson, Y.Chen, U.Kammlott, W.Depinto, P.Dunten, A.Dermatakis. A New Series of Potent Oxindole Inhibitors of CDK2 Bioorg.Med.Chem.Lett. V. 14 913 2004.
ISSN: ISSN 0960-894X
PubMed: 15012993
DOI: 10.1016/J.BMCL.2003.12.009