Calcium in PDB 7pqv: MEK1 in Complex with Compound 7

All present enzymatic activity of MEK1 in Complex with Compound 7:
2.7.12.2;

The structure of MEK1 in Complex with Compound 7, PDB code: 7pqv was solved by H.Moebitz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	66.82 / 2.13
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	77.158, 77.158, 222.649, 90, 90, 120
R / Rfree (%)	23.5 / 28.7

The structure of MEK1 in Complex with Compound 7 also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Fluorine	(F)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Calcium atom in the MEK1 in Complex with Compound 7 (pdb code 7pqv). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the MEK1 in Complex with Compound 7, PDB code: 7pqv:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the MEK1 in Complex with Compound 7


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 Compound 7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca402 b:43.1 occ:0.50 O A:HOH528 2.4 46.1 1.0 OD1 A:ASP66 2.4 42.7 1.0 OD2 A:ASP65 2.7 40.1 1.0 CG A:ASP65 3.5 40.6 1.0 CG A:ASP66 3.6 42.5 1.0 CB A:ASP65 4.0 38.6 1.0 OD2 A:ASP66 4.1 48.9 1.0 CA A:CA403 4.2 47.6 1.0 OD2 A:ASP136 4.3 53.4 1.0 OD1 A:ASP65 4.4 46.3 1.0 O A:HOH556 4.5 41.1 1.0 N A:ASP66 4.5 37.7 1.0 OG A:SER135 4.6 48.8 1.0 O A:HOH671 4.7 33.5 1.0 C A:ASP65 4.7 37.4 1.0 O A:HOH540 4.7 43.8 1.0 CB A:ASP66 4.8 38.9 1.0 CA A:ASP66 4.8 38.1 1.0

Calcium binding site 2 out of 2 in the MEK1 in Complex with Compound 7


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 Compound 7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca403 b:47.6 occ:1.00 OD2 A:ASP66 2.3 48.9 1.0 O A:HOH611 2.4 39.5 1.0 CG A:ASP66 3.3 42.5 1.0 OD1 A:ASP66 3.6 42.7 1.0 CA A:CA402 4.2 43.1 0.5 CB A:ASP66 4.7 38.9 1.0 O A:HOH671 4.8 33.5 1.0

R.Poddutoori, K.Aardalen, K.Aithal, S.S.Barahagar, C.Belliappa, M.Bock, S.Chelur, A.Gerken, S.Gopinath, B.Gruenenfelder, M.Kiffe, M.Krishnaswami, J.Langowski, S.Madapa, K.Narayanan, C.Pandit, S.K.Panigrahi, M.Perrone, R.K.Potakamuri, M.Ramachandra, A.Ramanathan, R.Ramos, E.Sager, S.Samajdar, H.S.Subramanya, D.S.Thimmasandra, E.Venetsanakos, H.Mobitz. Discovery of MAP855, An Efficacious and Selective MEK1/2 Inhibitor with An Atp-Competitive Mode of Action. J.Med.Chem. V. 65 4350 2022.
ISSN: ISSN 0022-2623
PubMed: 35195996
DOI: 10.1021/ACS.JMEDCHEM.1C02192