Magnesium in PDB 7b94: MEK1 in Complex with Compound 6

All present enzymatic activity of MEK1 in Complex with Compound 6:
2.7.12.2;

The structure of MEK1 in Complex with Compound 6, PDB code: 7b94 was solved by H.Kack, L.Oster, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	78.90 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.28, 71.75, 157.8, 90, 90, 90
R / Rfree (%)	21.6 / 26.5

The structure of MEK1 in Complex with Compound 6 also contains other interesting chemical elements:

Iodine

(I)

2 atoms

The binding sites of Magnesium atom in the MEK1 in Complex with Compound 6 (pdb code 7b94). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the MEK1 in Complex with Compound 6, PDB code: 7b94:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the MEK1 in Complex with Compound 6


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of MEK1 in Complex with Compound 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:44.5 occ:1.00 OD2 A:ASP208 1.9 50.3 1.0 O1B A:ANP401 2.0 42.3 1.0 OD1 A:ASN195 2.0 36.4 1.0 O3G A:ANP401 2.1 58.3 1.0 O1A A:ANP401 2.1 40.9 1.0 O A:HOH560 2.3 39.9 1.0 PB A:ANP401 3.0 50.1 1.0 CG A:ASN195 3.2 42.3 1.0 CG A:ASP208 3.2 53.2 1.0 PG A:ANP401 3.2 58.7 1.0 PA A:ANP401 3.2 44.9 1.0 N3B A:ANP401 3.4 53.3 1.0 O3A A:ANP401 3.4 50.8 1.0 ND2 A:ASN195 3.6 30.6 1.0 O5' A:ANP401 3.8 37.7 1.0 O1G A:ANP401 3.8 58.1 1.0 CB A:ASP208 3.9 39.1 1.0 NZ A:LYS97 4.0 60.0 1.0 O A:SER194 4.0 35.3 1.0 OD1 A:ASP208 4.1 58.4 1.0 OG A:SER194 4.2 44.0 1.0 O A:HOH536 4.3 45.0 1.0 O2B A:ANP401 4.4 50.8 1.0 CB A:ASN195 4.4 30.7 1.0 C A:SER194 4.5 36.2 1.0 O2G A:ANP401 4.5 61.9 1.0 O2A A:ANP401 4.6 45.9 1.0 CA A:ASN195 4.6 31.2 1.0 SG A:CYS207 4.7 41.1 1.0 N A:ASN195 4.8 31.1 1.0 C3' A:ANP401 4.8 53.0 1.0 CB A:SER194 4.9 35.9 1.0 CE A:LYS97 5.0 60.9 1.0

Magnesium binding site 2 out of 2 in the MEK1 in Complex with Compound 6


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of MEK1 in Complex with Compound 6 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg402 b:39.0 occ:1.00 OD2 B:ASP208 1.9 44.5 1.0 O1A B:ANP401 2.0 43.0 1.0 O2B B:ANP401 2.0 41.8 1.0 O3G B:ANP401 2.0 55.0 1.0 O B:HOH526 2.2 42.8 1.0 OD1 B:ASN195 2.3 36.9 1.0 PA B:ANP401 3.0 48.2 1.0 PB B:ANP401 3.0 49.0 1.0 PG B:ANP401 3.1 59.2 1.0 CG B:ASP208 3.1 50.3 1.0 O3A B:ANP401 3.3 48.5 1.0 CG B:ASN195 3.4 39.2 1.0 N3B B:ANP401 3.4 53.5 1.0 O5' B:ANP401 3.7 45.7 1.0 O1G B:ANP401 3.7 63.0 1.0 ND2 B:ASN195 3.8 27.2 1.0 CB B:ASP208 3.9 39.2 1.0 OD1 B:ASP208 4.1 55.6 1.0 O B:SER194 4.1 32.4 1.0 NZ B:LYS97 4.1 72.8 1.0 O B:HOH535 4.2 45.2 1.0 O2A B:ANP401 4.3 46.5 1.0 O1B B:ANP401 4.3 49.0 1.0 OG B:SER194 4.4 42.9 1.0 O2G B:ANP401 4.4 61.3 1.0 SG B:CYS207 4.5 43.0 1.0 CB B:ASN195 4.7 28.8 1.0 C B:SER194 4.7 33.8 1.0 CA B:ASN195 4.8 29.3 1.0 C5' B:ANP401 4.9 47.7 1.0 N B:ASN195 5.0 29.3 1.0 CB B:SER194 5.0 34.6 1.0

P.Di Fruscia, F.Edfeldt, I.Shamovsky, G.W.Collie, A.Aagaard, L.Barlind, U.Borjesson, E.L.Hansson, R.J.Lewis, M.K.Nilsson, L.Oster, J.Pemberton, L.Ripa, R.I.Storer, H.Kack. Fragment-Based Discovery of Novel Allosteric MEK1 Binders. Acs Med.Chem.Lett. V. 12 302 2021.
ISSN: ISSN 1948-5875
PubMed: 33603979
DOI: 10.1021/ACSMEDCHEMLETT.0C00563