Fluorine in PDB 5bui: ERK2 Complexed with 2-Pyridiyl Tetrahydroazaindazole

All present enzymatic activity of ERK2 Complexed with 2-Pyridiyl Tetrahydroazaindazole:
2.7.11.24;

The structure of ERK2 Complexed with 2-Pyridiyl Tetrahydroazaindazole, PDB code: 5bui was solved by C.R.Bellamacina, W.Shu, D.E.Bussiere, J.T.Bagdanoff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	22.70 / 2.12
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	43.830, 71.250, 120.060, 90.00, 90.00, 90.00
R / Rfree (%)	16.9 / 22.2

The structure of ERK2 Complexed with 2-Pyridiyl Tetrahydroazaindazole also contains other interesting chemical elements:

Nickel

(Ni)

1 atom

The binding sites of Fluorine atom in the ERK2 Complexed with 2-Pyridiyl Tetrahydroazaindazole (pdb code 5bui). 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 ERK2 Complexed with 2-Pyridiyl Tetrahydroazaindazole, PDB code: 5bui:

Fluorine binding site 1 out of 1 in the ERK2 Complexed with 2-Pyridiyl Tetrahydroazaindazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of ERK2 Complexed with 2-Pyridiyl Tetrahydroazaindazole within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:26.0 occ:1.00 F A:4V9402 0.0 26.0 1.0 C15 A:4V9402 1.4 25.2 1.0 C16 A:4V9402 2.4 23.9 1.0 C14 A:4V9402 2.4 22.3 1.0 NZ A:LYS112 3.3 75.0 1.0 CA A:THR108 3.3 20.1 1.0 O A:HOH707 3.4 45.1 1.0 CD A:LYS112 3.5 47.2 1.0 C17 A:4V9402 3.6 24.4 1.0 C13 A:4V9402 3.6 21.6 1.0 O A:GLU107 3.7 29.0 1.0 CE A:LYS112 3.7 60.7 1.0 C A:THR108 4.0 24.1 1.0 N A:THR108 4.1 20.1 1.0 N A:ASP109 4.1 21.9 1.0 C12 A:4V9402 4.1 22.4 1.0 OG1 A:THR108 4.1 27.3 1.0 CB A:THR108 4.2 25.1 1.0 C A:GLU107 4.2 27.9 1.0 O A:HOH510 4.5 53.9 1.0 OD1 A:ASP109 4.7 38.0 1.0 CG2 A:ILE29 4.7 29.6 1.0 CG A:LYS112 4.8 35.3 1.0 O A:THR108 4.8 23.6 1.0

J.T.Bagdanoff, R.Jain, W.Han, D.Poon, P.S.Lee, C.Bellamacina, M.Lindvall. Ligand Efficient Tetrahydro-Pyrazolopyridines As Inhibitors of ERK2 Kinase. Bioorg.Med.Chem.Lett. V. 25 3626 2015.
ISSN: ESSN 1464-3405
PubMed: 26144345
DOI: 10.1016/J.BMCL.2015.06.063