Magnesium in PDB 7b7r: MEK1 in Complex with Compound 4

All present enzymatic activity of MEK1 in Complex with Compound 4:
2.7.12.2;

The structure of MEK1 in Complex with Compound 4, PDB code: 7b7r 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)	24.69 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.64, 71.65, 157.81, 90, 90, 90
R / Rfree (%)	19.4 / 21.8

The binding sites of Magnesium atom in the MEK1 in Complex with Compound 4 (pdb code 7b7r). 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 4, PDB code: 7b7r:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the MEK1 in Complex with Compound 4


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 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:25.9 occ:1.00 OD1 A:ASN195 2.0 23.0 1.0 OD2 A:ASP208 2.0 26.0 1.0 O2G A:ANP401 2.0 28.3 1.0 O1B A:ANP401 2.1 28.7 1.0 O1A A:ANP401 2.1 26.1 1.0 O A:HOH581 2.1 22.4 1.0 CG A:ASP208 3.1 28.2 1.0 CG A:ASN195 3.1 22.9 1.0 PB A:ANP401 3.1 28.0 1.0 PG A:ANP401 3.2 29.1 1.0 PA A:ANP401 3.3 27.0 1.0 N3B A:ANP401 3.5 27.7 1.0 ND2 A:ASN195 3.5 23.7 1.0 O3A A:ANP401 3.6 27.8 1.0 CB A:ASP208 3.7 22.9 1.0 O5' A:ANP401 3.8 28.1 1.0 NZ A:LYS97 3.8 30.7 1.0 OD1 A:ASP208 4.0 30.9 1.0 O A:SER194 4.0 21.9 1.0 O3G A:ANP401 4.0 29.9 1.0 O A:HOH635 4.2 30.0 1.0 O1G A:ANP401 4.3 29.5 1.0 SG A:CYS207 4.4 25.3 1.0 OG A:SER194 4.4 25.4 1.0 CB A:ASN195 4.4 20.1 1.0 C A:SER194 4.5 23.1 1.0 O2B A:ANP401 4.5 30.4 1.0 CA A:ASN195 4.6 19.8 1.0 O2A A:ANP401 4.6 27.8 1.0 N A:ASN195 4.7 20.0 1.0 CB A:SER194 5.0 21.9 1.0

Magnesium binding site 2 out of 2 in the MEK1 in Complex with Compound 4


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 4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg402 b:24.7 occ:1.00 O2G B:ANP401 2.0 26.6 1.0 O1B B:ANP401 2.0 26.0 1.0 OD1 B:ASN195 2.1 21.7 1.0 O B:HOH549 2.1 24.7 1.0 OD2 B:ASP208 2.1 25.9 1.0 O1A B:ANP401 2.1 23.9 1.0 PB B:ANP401 3.1 26.5 1.0 CG B:ASN195 3.1 22.5 1.0 CG B:ASP208 3.1 28.1 1.0 PG B:ANP401 3.2 27.9 1.0 PA B:ANP401 3.2 26.5 1.0 N3B B:ANP401 3.4 26.1 1.0 O3A B:ANP401 3.5 27.4 1.0 ND2 B:ASN195 3.6 19.9 1.0 CB B:ASP208 3.8 21.7 1.0 O5' B:ANP401 3.8 27.1 1.0 NZ B:LYS97 3.8 31.3 1.0 O3G B:ANP401 4.0 30.7 1.0 O B:SER194 4.0 21.1 1.0 OD1 B:ASP208 4.1 30.9 1.0 O B:HOH617 4.3 31.4 1.0 O1G B:ANP401 4.3 31.0 1.0 OG B:SER194 4.4 22.2 1.0 CB B:ASN195 4.4 18.5 1.0 SG B:CYS207 4.4 24.0 1.0 O2B B:ANP401 4.5 34.1 1.0 C B:SER194 4.5 20.1 1.0 O2A B:ANP401 4.5 26.3 1.0 CA B:ASN195 4.6 18.3 1.0 N B:ASN195 4.8 18.1 1.0 CB B:SER194 4.9 21.0 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