Magnesium in PDB 7b9l: MEK1 in Complex with Compound 23

All present enzymatic activity of MEK1 in Complex with Compound 23:
2.7.12.2;

The structure of MEK1 in Complex with Compound 23, PDB code: 7b9l 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)	24.76 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.95, 72.08, 158.16, 90, 90, 90
R / Rfree (%)	19.3 / 21.4

The binding sites of Magnesium atom in the MEK1 in Complex with Compound 23 (pdb code 7b9l). 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 23, PDB code: 7b9l:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the MEK1 in Complex with Compound 23


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 23 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg405 b:33.0 occ:1.00 O2G A:ANP401 2.0 39.6 1.0 OD2 A:ASP208 2.0 36.4 1.0 O2B A:ANP401 2.0 34.2 1.0 O A:HOH582 2.1 32.5 1.0 OD1 A:ASN195 2.1 29.1 1.0 O1A A:ANP401 2.1 33.5 1.0 CG A:ASP208 3.1 38.7 1.0 PB A:ANP401 3.1 37.1 1.0 PG A:ANP401 3.2 39.9 1.0 CG A:ASN195 3.2 29.9 1.0 PA A:ANP401 3.2 35.9 1.0 N3B A:ANP401 3.4 37.3 1.0 O3A A:ANP401 3.5 36.5 1.0 ND2 A:ASN195 3.6 28.2 1.0 O5' A:ANP401 3.7 34.7 1.0 CB A:ASP208 3.8 27.7 1.0 NZ A:LYS97 3.9 47.0 1.0 O3G A:ANP401 3.9 41.7 1.0 O A:SER194 4.1 27.8 1.0 OD1 A:ASP208 4.1 45.5 1.0 O A:HOH650 4.1 37.9 1.0 O1G A:ANP401 4.3 40.4 1.0 OG A:SER194 4.3 31.2 1.0 O1B A:ANP401 4.4 37.1 1.0 CB A:ASN195 4.5 25.0 1.0 SG A:CYS207 4.5 31.4 1.0 C A:SER194 4.5 27.8 1.0 O2A A:ANP401 4.6 38.0 1.0 CA A:ASN195 4.6 23.9 1.0 C3' A:ANP401 4.8 43.5 1.0 O3' A:ANP401 4.8 47.0 1.0 N A:ASN195 4.8 24.6 1.0 C5' A:ANP401 4.9 37.9 1.0 CB A:SER194 5.0 28.1 1.0

Magnesium binding site 2 out of 2 in the MEK1 in Complex with Compound 23


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 23 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg403 b:30.7 occ:1.00 O2G B:ANP401 1.9 34.1 1.0 O2B B:ANP401 2.0 32.9 1.0 OD1 B:ASN195 2.1 26.6 1.0 O1A B:ANP401 2.1 29.6 1.0 OD2 B:ASP208 2.1 31.8 1.0 O B:HOH537 2.2 31.7 1.0 PB B:ANP401 3.1 35.1 1.0 CG B:ASN195 3.1 27.8 1.0 PG B:ANP401 3.2 36.7 1.0 CG B:ASP208 3.2 36.1 1.0 PA B:ANP401 3.2 34.0 1.0 N3B B:ANP401 3.4 34.8 1.0 O3A B:ANP401 3.5 34.1 1.0 ND2 B:ASN195 3.6 26.4 1.0 O5' B:ANP401 3.7 34.3 1.0 CB B:ASP208 3.7 26.7 1.0 NZ B:LYS97 3.9 45.1 1.0 O3G B:ANP401 4.0 38.2 1.0 O B:SER194 4.1 25.9 1.0 OD1 B:ASP208 4.2 42.1 1.0 O1G B:ANP401 4.3 39.1 1.0 O B:HOH633 4.3 35.9 1.0 O1B B:ANP401 4.4 40.2 1.0 OG B:SER194 4.4 28.0 1.0 CB B:ASN195 4.5 21.4 1.0 SG B:CYS207 4.5 30.0 1.0 O2A B:ANP401 4.5 36.2 1.0 C B:SER194 4.6 25.1 1.0 CA B:ASN195 4.6 22.2 1.0 N B:ASN195 4.8 23.0 1.0 C3' B:ANP401 4.9 44.7 1.0 CB B:SER194 5.0 23.9 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