Calcium in PDB 7xnc: MEK1 Bound to DS94070624

All present enzymatic activity of MEK1 Bound to DS94070624:
2.7.12.2;

The structure of MEK1 Bound to DS94070624, PDB code: 7xnc was solved by S.Kishikawa, K.Takano, O.Ubukata, H.Hanzawa, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.85 / 2.10
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	77.232, 77.232, 223.22, 90, 90, 120
R / Rfree (%)	22.5 / 25.1

The structure of MEK1 Bound to DS94070624 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Calcium atom in the MEK1 Bound to DS94070624 (pdb code 7xnc). 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 Bound to DS94070624, PDB code: 7xnc:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in the MEK1 Bound to DS94070624


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of MEK1 Bound to DS94070624 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca403 b:47.6 occ:0.50 OD2 A:ASP65 2.5 53.9 1.0 OD1 A:ASP66 2.9 51.1 1.0 OD2 A:ASP136 3.3 83.9 1.0 CG A:ASP65 3.7 55.7 1.0 O A:HOH523 3.8 47.1 1.0 CA A:CA404 3.9 52.8 1.0 CG A:ASP66 4.1 57.3 1.0 CG A:ASP136 4.3 90.2 1.0 OG A:SER135 4.3 81.2 1.0 CB A:ASP65 4.4 55.1 1.0 OD2 A:ASP66 4.6 72.8 1.0 OD1 A:ASP65 4.7 54.5 1.0 OD1 A:ASP136 4.7 89.6 1.0 O A:HOH537 4.9 65.2 1.0 N A:ASP66 4.9 52.8 1.0

Calcium binding site 2 out of 3 in the MEK1 Bound to DS94070624


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of MEK1 Bound to DS94070624 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca404 b:52.8 occ:1.00 O A:HOH523 2.3 47.1 1.0 OD2 A:ASP65 2.4 53.9 1.0 OD1 A:ASP65 2.4 54.5 1.0 O A:HOH583 2.6 49.6 1.0 CG A:ASP65 2.7 55.7 1.0 CA A:CA403 3.9 47.6 0.5 CB A:ASP65 4.2 55.1 1.0 NH2 A:ARG96 4.3 45.9 1.0 NH1 A:ARG96 4.5 45.4 1.0 O A:ASP65 4.6 49.0 1.0 CZ A:ARG96 4.8 51.2 1.0 OD2 A:ASP136 4.9 83.9 1.0 C A:ASP65 4.9 55.7 1.0

Calcium binding site 3 out of 3 in the MEK1 Bound to DS94070624


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of MEK1 Bound to DS94070624 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca405 b:75.9 occ:1.00 OD2 A:ASP190 2.7 63.6 1.0 OD2 A:ASP208 2.7 58.9 1.0 CG A:ASP190 3.7 53.4 1.0 CG A:ASP208 3.8 60.2 1.0 OD1 A:ASP208 4.3 55.7 1.0 CB A:ASP190 4.4 51.5 1.0 CB A:ASN78 4.4 89.6 1.0 O A:ASP208 4.7 57.0 1.0 OD1 A:ASP190 4.7 54.4 1.0 NZ A:LYS192 4.8 56.3 1.0 ND2 A:ASN195 4.9 49.7 1.0

K.Takano, Y.Munehira, M.Hatanaka, R.Murakami, Y.Shibata, T.Shida, K.Takeuchi, S.Takechi, T.Tabata, T.Shimada, S.Kishikawa, Y.Matsui, O.Ubukata, T.Seki, Y.Kaneta. Discovery of A Novel Atp-Competitive Mek Inhibitor DS03090629 That Overcomes Resistance Conferred By Braf Overexpression in Braf-Mutated Melanoma. Mol.Cancer Ther. 2023.
ISSN: ESSN 1538-8514
PubMed: 36622773
DOI: 10.1158/1535-7163.MCT-22-0306