Fluorine in PDB 7m2f: CDK2 with Compound 14 Inhibitor with Carboxylate

All present enzymatic activity of CDK2 with Compound 14 Inhibitor with Carboxylate:
2.7.11.22;

The structure of CDK2 with Compound 14 Inhibitor with Carboxylate, PDB code: 7m2f was solved by K.L.Longenecker, W.Qiu, A.Korepanova, Y.Tong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.75 / 1.63
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.26, 71.1, 71.66, 90, 90, 90
R / Rfree (%)	21.1 / 25.8

The binding sites of Fluorine atom in the CDK2 with Compound 14 Inhibitor with Carboxylate (pdb code 7m2f). 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 with Compound 14 Inhibitor with Carboxylate, PDB code: 7m2f:

Fluorine binding site 1 out of 1 in the CDK2 with Compound 14 Inhibitor with Carboxylate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of CDK2 with Compound 14 Inhibitor with Carboxylate within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:30.3 occ:1.00 F34 A:YOS901 0.0 30.3 1.0 C11 A:YOS901 1.3 28.8 1.0 C5 A:YOS901 2.3 27.9 1.0 C2 A:YOS901 2.3 28.5 1.0 CB A:LYS33 3.1 30.3 1.0 CD A:LYS33 3.2 40.6 1.0 CE2 A:PHE80 3.4 28.6 1.0 CG A:LYS33 3.5 35.2 1.0 C1 A:YOS901 3.6 28.2 1.0 C9 A:YOS901 3.6 27.3 1.0 CG2 A:VAL18 3.6 29.8 1.0 CD2 A:PHE80 3.8 27.6 1.0 CG1 A:VAL18 3.9 29.9 1.0 C10 A:YOS901 4.1 28.0 1.0 CA A:LYS33 4.2 28.2 1.0 CE A:LYS33 4.2 45.7 1.0 CZ A:PHE80 4.4 29.1 1.0 CB A:VAL18 4.4 29.1 1.0 N A:LYS33 4.5 27.3 1.0 OD1 A:ASP145 4.6 36.4 1.0 NZ A:LYS33 4.7 48.3 1.0 C8 A:YOS901 4.8 26.3 1.0 CG A:ASP145 4.8 34.5 1.0 CG A:PHE80 4.9 26.2 1.0

Y.Tong, A.S.Flojancic, R.F.Clark, C.Lai, A.Mastracchio, G.Zhu, M.L.Smith, P.J.Kovar, B.Shaw, D.H.Albert, W.Qiu, K.L.Longenecker, X.Liu, A.M.Olson, D.J.Osterling, S.K.Tahir, D.C.Phillips, J.D.Leverson, A.J.Souers, T.D.Penning. Balancing Properties with Carboxylates: A Lead Optimization Campaign For Selective and Orally Active CDK9 Inhibitors Acs Med.Chem.Lett. 2021.
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.1C00161