Calcium in PDB 7xlp: MEK1 Bound to DS03090629

All present enzymatic activity of MEK1 Bound to DS03090629:
2.7.12.2;

The structure of MEK1 Bound to DS03090629, PDB code: 7xlp 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)	49.50 / 2.10
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	76.76, 76.76, 222.438, 90, 90, 120
R / Rfree (%)	21.9 / 24.6

The structure of MEK1 Bound to DS03090629 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Calcium atom in the MEK1 Bound to DS03090629 (pdb code 7xlp). 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 DS03090629, PDB code: 7xlp:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in the MEK1 Bound to DS03090629


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 DS03090629 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca403 b:54.1 occ:0.50 OD2 A:ASP65 2.5 64.3 1.0 OD1 A:ASP66 2.7 62.8 1.0 OD2 A:ASP136 3.4 86.1 1.0 CG A:ASP65 3.6 65.8 1.0 CG A:ASP66 3.8 67.2 1.0 CA A:CA404 3.9 60.3 1.0 CB A:ASP65 4.2 68.7 1.0 OG A:SER135 4.2 85.8 1.0 OD2 A:ASP66 4.3 91.8 1.0 CG A:ASP136 4.5 100.3 1.0 OD1 A:ASP65 4.7 65.7 1.0 N A:ASP66 4.8 65.2 1.0

Calcium binding site 2 out of 3 in the MEK1 Bound to DS03090629


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 DS03090629 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca404 b:60.3 occ:1.00 OD2 A:ASP65 2.3 64.3 1.0 OD1 A:ASP65 2.5 65.7 1.0 O A:HOH563 2.6 60.8 1.0 CG A:ASP65 2.7 65.8 1.0 CA A:CA403 3.9 54.1 0.5 O A:HOH543 4.2 68.5 1.0 CB A:ASP65 4.2 68.7 1.0 NH2 A:ARG96 4.4 59.2 1.0 NH1 A:ARG96 4.6 53.8 1.0 OG A:SER135 4.7 85.8 1.0 O A:ASP65 4.8 63.3 1.0 OD2 A:ASP136 4.9 86.1 1.0 CZ A:ARG96 4.9 62.2 1.0

Calcium binding site 3 out of 3 in the MEK1 Bound to DS03090629


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 DS03090629 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca405 b:105.5 occ:1.00 O A:HOH512 3.2 63.4 1.0 OD1 A:ASP208 3.7 67.2 1.0 ND2 A:ASN78 4.2 62.6 1.0 CE A:MET219 4.2 112.6 1.0 NZ A:LYS97 4.3 54.2 1.0 CB A:ASN78 4.4 60.0 1.0 O A:ASN78 4.4 64.6 1.0 O A:ASP208 4.4 55.9 1.0 CD1 A:ILE216 4.5 95.3 1.0 N05 A:FZC401 4.5 51.0 1.0 C04 A:FZC401 4.6 66.0 1.0 CG A:ASP208 4.7 75.2 1.0 O A:HOH568 4.7 61.6 1.0 C A:ASP208 4.8 56.5 1.0 CG A:ASN78 4.8 65.9 1.0 CB A:ASP208 4.9 56.9 1.0 CA A:ASP208 4.9 63.7 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