Fluorine in PDB 6cpw: Discovery of 3(S)-Thiomethyl Pyrrolidine Erk Inhibitors For Oncology

All present enzymatic activity of Discovery of 3(S)-Thiomethyl Pyrrolidine Erk Inhibitors For Oncology:
2.7.11.24;

The structure of Discovery of 3(S)-Thiomethyl Pyrrolidine Erk Inhibitors For Oncology, PDB code: 6cpw was solved by A.Hruza, A.Hruza, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.22 / 1.85
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	71.341, 91.318, 63.289, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 22.4

The binding sites of Fluorine atom in the Discovery of 3(S)-Thiomethyl Pyrrolidine Erk Inhibitors For Oncology (pdb code 6cpw). 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 Discovery of 3(S)-Thiomethyl Pyrrolidine Erk Inhibitors For Oncology, PDB code: 6cpw:

Fluorine binding site 1 out of 1 in the Discovery of 3(S)-Thiomethyl Pyrrolidine Erk Inhibitors For Oncology


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Discovery of 3(S)-Thiomethyl Pyrrolidine Erk Inhibitors For Oncology within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:41.2 occ:1.00 F A:F8V403 0.0 41.2 1.0 C15 A:F8V403 1.4 40.2 1.0 C16 A:F8V403 2.4 37.9 1.0 C14 A:F8V403 2.4 34.9 1.0 HA A:THR108 2.4 22.7 1.0 H14 A:F8V403 2.6 38.8 0.0 H13 A:F8V403 2.6 34.5 0.0 HZ3 A:LYS112 2.7 70.6 1.0 HD2 A:LYS112 2.9 44.4 1.0 HG23 A:ILE29 3.5 54.8 1.0 O A:GLU107 3.5 29.8 1.0 CA A:THR108 3.5 23.1 1.0 HE2 A:LYS112 3.5 61.3 1.0 NZ A:LYS112 3.6 70.2 1.0 CD A:LYS112 3.6 45.4 1.0 C17 A:F8V403 3.6 36.0 1.0 C13 A:F8V403 3.6 31.8 1.0 HD3 A:LYS112 3.6 46.0 1.0 CE A:LYS112 3.8 60.2 1.0 HZ2 A:LYS112 4.0 69.4 1.0 C A:GLU107 4.1 30.0 1.0 C12 A:F8V403 4.1 32.2 1.0 HG22 A:ILE29 4.1 53.7 1.0 CG2 A:ILE29 4.1 54.5 1.0 N A:THR108 4.1 24.3 1.0 OG1 A:THR108 4.2 28.2 1.0 HG21 A:ILE29 4.2 54.2 1.0 H A:ASP109 4.3 21.9 1.0 C A:THR108 4.3 24.1 1.0 HZ1 A:LYS112 4.3 70.6 1.0 CB A:THR108 4.3 30.4 1.0 HB A:THR108 4.3 32.2 1.0 H12 A:F8V403 4.5 31.1 0.0 H15 A:F8V403 4.5 36.6 0.0 N A:ASP109 4.5 22.0 1.0 HE3 A:LYS112 4.9 59.9 1.0 HG1 A:THR108 4.9 29.5 1.0 H A:THR108 5.0 22.6 1.0

S.B.Boga, A.B.Alhassan, A.B.Cooper, R.Doll, N.Y.Shih, G.Shipps, Y.Deng, H.Zhu, Y.Nan, R.Sun, L.Zhu, J.Desai, M.Patel, K.Muppalla, X.Gao, J.Wang, X.Yao, J.Kelly, S.Gudipati, S.Paliwal, H.C.Tsui, T.Wang, B.Sherborne, L.Xiao, A.Hruza, A.Buevich, L.K.Zhang, D.Hesk, A.A.Samatar, D.Carr, B.Long, S.Black, P.Dayananth, W.Windsor, P.Kirschmeier, R.Bishop. Discovery of 3(S)-Thiomethyl Pyrrolidine Erk Inhibitors For Oncology. Bioorg. Med. Chem. Lett. V. 28 2029 2018.
ISSN: ESSN 1464-3405
PubMed: 29748051
DOI: 10.1016/J.BMCL.2018.04.063