Calcium in PDB 5eym: MEK1 in Complex with Bi 847325

All present enzymatic activity of MEK1 in Complex with Bi 847325:
2.7.12.2;

The structure of MEK1 in Complex with Bi 847325, PDB code: 5eym was solved by G.Bader, U.Reiser, S.K.Zahn, M.Treu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	68.21 / 2.70
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	78.760, 78.760, 223.412, 90.00, 90.00, 120.00
R / Rfree (%)	24.3 / 30.8

The binding sites of Calcium atom in the MEK1 in Complex with Bi 847325 (pdb code 5eym). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the MEK1 in Complex with Bi 847325, PDB code: 5eym:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in the MEK1 in Complex with Bi 847325


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of MEK1 in Complex with Bi 847325 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca402 b:63.4 occ:1.00 OD2 B:ASP66 2.3 28.2 1.0 OD1 A:ASP65 2.5 26.9 1.0 O A:HOH501 2.7 20.6 1.0 OD2 A:ASP65 3.0 26.5 1.0 CG A:ASP65 3.1 26.9 1.0 O A:HOH504 3.2 2.0 1.0 CG B:ASP66 3.3 28.9 1.0 OD1 B:ASP66 3.7 25.7 1.0 NH2 A:ARG96 4.2 26.1 1.0 NH1 A:ARG96 4.2 27.9 1.0 CA A:CA403 4.4 43.0 1.0 OE2 A:GLU138 4.4 39.7 1.0 CB B:ASP66 4.6 27.8 1.0 O A:HOH507 4.6 2.0 1.0 CB A:ASP65 4.6 26.8 1.0 CZ A:ARG96 4.7 27.6 1.0 O A:ASP65 4.9 26.2 1.0

Calcium binding site 2 out of 3 in the MEK1 in Complex with Bi 847325


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of MEK1 in Complex with Bi 847325 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca403 b:43.0 occ:1.00 OD2 A:ASP65 2.2 26.5 1.0 OD1 A:ASP66 2.3 20.8 1.0 OD1 B:ASP66 2.3 25.7 1.0 OD2 B:ASP65 2.5 21.8 1.0 O A:HOH507 2.5 2.0 1.0 O B:HOH503 2.8 2.0 1.0 O A:HOH505 3.2 6.9 1.0 CG A:ASP65 3.3 26.9 1.0 CG A:ASP66 3.4 25.8 1.0 CG B:ASP66 3.5 28.9 1.0 CG B:ASP65 3.5 22.7 1.0 O A:HOH501 3.8 20.6 1.0 OD2 A:ASP66 4.0 25.4 1.0 CB A:ASP65 4.1 26.8 1.0 OD2 B:ASP66 4.1 28.2 1.0 CB B:ASP65 4.2 24.6 1.0 OD1 A:ASP65 4.3 26.9 1.0 CA A:CA402 4.4 63.4 1.0 N B:ASP66 4.4 26.6 1.0 O B:HOH502 4.4 2.0 1.0 N A:ASP66 4.4 27.4 1.0 OD1 B:ASP65 4.5 15.8 1.0 CA B:ASP66 4.6 27.6 1.0 CA A:ASP66 4.6 27.1 1.0 CB A:ASP66 4.6 26.5 1.0 CB B:ASP66 4.6 27.8 1.0 C B:ASP65 4.7 24.8 1.0 C A:ASP65 4.7 26.7 1.0 CA A:CA404 4.7 57.3 1.0

Calcium binding site 3 out of 3 in the MEK1 in Complex with Bi 847325


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of MEK1 in Complex with Bi 847325 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca404 b:57.3 occ:1.00 OD2 A:ASP66 2.2 25.4 1.0 OD1 B:ASP65 2.7 15.8 1.0 O B:HOH507 2.8 17.4 1.0 O B:HOH502 3.1 2.0 1.0 OD2 B:ASP65 3.1 21.8 1.0 CG A:ASP66 3.2 25.8 1.0 CG B:ASP65 3.3 22.7 1.0 OD1 A:ASP66 3.7 20.8 1.0 NH1 B:ARG96 4.3 32.3 1.0 CB A:ASP66 4.4 26.5 1.0 O B:HOH503 4.5 2.0 1.0 CA A:CA403 4.7 43.0 1.0 NH2 B:ARG96 4.8 33.0 1.0 O B:ASP65 4.8 23.9 1.0 CB B:ASP65 4.8 24.6 1.0

P.Sini, U.Gurtler, S.K.Zahn, C.Baumann, D.Rudolph, R.Baumgartinger, E.Strauss, C.Haslinger, U.Tontsch-Grunt, I.C.Waizenegger, F.Solca, G.Bader, A.Zoephel, M.Treu, U.Reiser, P.Garin-Chesa, G.Boehmelt, N.Kraut, J.Quant, G.R.Adolf. Pharmacological Profile of Bi 847325, An Orally Bioavailable, Atp-Competitive Inhibitor of Mek and Aurora Kinases. Mol.Cancer Ther. V. 15 2388 2016.
ISSN: ESSN 1538-8514
PubMed: 27496137
DOI: 10.1158/1535-7163.MCT-16-0066