Magnesium in PDB 7b3m: 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: 7b3m 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)	78.86 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.685, 71.916, 157.715, 90, 90, 90
R / Rfree (%)	21.7 / 26.8

The binding sites of Magnesium atom in the MEK1 in Complex with Compound 6 (pdb code 7b3m). 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: 7b3m:
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:Mg401 b:18.5 occ:1.00 OD2 A:ASP208 1.9 25.7 1.0 O2B A:ANP402 2.0 27.2 1.0 O1G A:ANP402 2.1 37.0 1.0 OD1 A:ASN195 2.1 6.0 1.0 O A:HOH517 2.2 21.6 1.0 O1A A:ANP402 2.2 12.3 1.0 CG A:ASP208 3.1 23.1 1.0 PB A:ANP402 3.1 28.2 1.0 PG A:ANP402 3.2 36.9 1.0 CG A:ASN195 3.3 14.2 1.0 PA A:ANP402 3.3 18.3 1.0 N3B A:ANP402 3.4 32.9 1.0 O3A A:ANP402 3.5 26.6 1.0 ND2 A:ASN195 3.8 5.7 1.0 CB A:ASP208 3.8 12.3 1.0 O3G A:ANP402 4.0 36.0 1.0 O A:HOH547 4.0 21.1 1.0 NZ A:LYS97 4.0 27.7 1.0 O5' A:ANP402 4.0 15.6 1.0 O A:SER194 4.0 11.4 1.0 OD1 A:ASP208 4.1 25.4 1.0 OG A:SER194 4.3 19.7 1.0 O1B A:ANP402 4.4 25.7 1.0 O2G A:ANP402 4.4 36.5 1.0 C A:SER194 4.5 11.3 1.0 CB A:ASN195 4.5 5.8 1.0 SG A:CYS207 4.6 11.5 1.0 CA A:ASN195 4.6 7.3 1.0 O2A A:ANP402 4.6 19.8 1.0 N A:ASN195 4.8 7.7 1.0 CE A:LYS97 4.9 26.2 1.0 CB A:SER194 5.0 10.5 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:Mg401 b:14.7 occ:1.00 OD2 B:ASP208 1.9 24.4 1.0 O1G B:ANP402 2.0 28.3 1.0 O2B B:ANP402 2.0 18.9 1.0 OD1 B:ASN195 2.2 13.6 1.0 O1A B:ANP402 2.2 21.2 1.0 O B:HOH521 2.2 12.3 1.0 PG B:ANP402 3.0 30.9 1.0 CG B:ASP208 3.1 19.8 1.0 PB B:ANP402 3.1 22.8 1.0 CG B:ASN195 3.3 18.6 1.0 PA B:ANP402 3.3 23.9 1.0 N3B B:ANP402 3.3 27.1 1.0 O3A B:ANP402 3.5 24.7 1.0 CB B:ASP208 3.7 11.8 1.0 ND2 B:ASN195 3.7 3.0 1.0 O3G B:ANP402 3.8 35.5 1.0 NZ B:LYS97 3.9 26.0 1.0 O5' B:ANP402 4.0 23.5 1.0 OD1 B:ASP208 4.0 20.8 1.0 O B:SER194 4.1 6.8 1.0 O2G B:ANP402 4.3 27.5 1.0 O1B B:ANP402 4.4 22.8 1.0 OG B:SER194 4.4 16.1 1.0 O2A B:ANP402 4.6 25.5 1.0 CB B:ASN195 4.6 5.9 1.0 C B:SER194 4.6 6.8 1.0 SG B:CYS207 4.7 10.9 1.0 CA B:ASN195 4.7 4.3 1.0 N B:ASN195 4.9 3.9 1.0 CE B:LYS97 4.9 18.7 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