Magnesium in PDB 7juv: Crystal Structure of KSR2:MEK1 in Complex with Amp-Pnp, and Allosteric Mek Inhibitor Aps-9-95-1

All present enzymatic activity of Crystal Structure of KSR2:MEK1 in Complex with Amp-Pnp, and Allosteric Mek Inhibitor Aps-9-95-1:
2.7.11.1; 2.7.12.2;

The structure of Crystal Structure of KSR2:MEK1 in Complex with Amp-Pnp, and Allosteric Mek Inhibitor Aps-9-95-1, PDB code: 7juv was solved by Z.M.Khan, A.C.Dar, A.P.Scopton, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.77 / 3.36
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	139.000, 139.000, 222.000, 90.00, 90.00, 120.00
R / Rfree (%)	24.2 / 25.5

The structure of Crystal Structure of KSR2:MEK1 in Complex with Amp-Pnp, and Allosteric Mek Inhibitor Aps-9-95-1 also contains other interesting chemical elements:

Fluorine	(F)	1 atom
Iodine	(I)	1 atom

The binding sites of Magnesium atom in the Crystal Structure of KSR2:MEK1 in Complex with Amp-Pnp, and Allosteric Mek Inhibitor Aps-9-95-1 (pdb code 7juv). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of KSR2:MEK1 in Complex with Amp-Pnp, and Allosteric Mek Inhibitor Aps-9-95-1, PDB code: 7juv:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of KSR2:MEK1 in Complex with Amp-Pnp, and Allosteric Mek Inhibitor Aps-9-95-1


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of KSR2:MEK1 in Complex with Amp-Pnp, and Allosteric Mek Inhibitor Aps-9-95-1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg1002 b:61.6 occ:1.00 O1A B:ANP1001 2.1 85.1 1.0 OD1 B:ASN791 2.1 73.2 1.0 OD1 B:ASP803 2.1 79.4 1.0 O2B B:ANP1001 2.2 80.9 1.0 O B:HOH1102 2.6 90.9 1.0 PA B:ANP1001 3.2 74.6 1.0 PB B:ANP1001 3.2 87.2 1.0 CG B:ASN791 3.3 63.4 1.0 CG B:ASP803 3.4 72.2 1.0 O1B B:ANP1001 3.5 62.9 1.0 O3A B:ANP1001 3.5 96.8 1.0 O5' B:ANP1001 3.7 60.0 1.0 ND2 B:ASN791 3.9 61.6 1.0 O B:LYS790 4.0 66.3 1.0 CB B:ASP803 4.2 58.6 1.0 OD2 B:ASP803 4.2 75.5 1.0 NH2 B:ARG692 4.3 72.0 1.0 CB B:ASN791 4.4 49.5 1.0 CA B:ASN791 4.5 58.0 1.0 O2A B:ANP1001 4.5 71.0 1.0 C B:LYS790 4.6 64.2 1.0 OG1 B:THR802 4.7 55.9 1.0 N3B B:ANP1001 4.7 82.2 1.0 O B:HOH1103 4.7 74.2 1.0 N B:ASN791 4.8 64.2 1.0 O2G B:ANP1001 4.9 77.2 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of KSR2:MEK1 in Complex with Amp-Pnp, and Allosteric Mek Inhibitor Aps-9-95-1


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of KSR2:MEK1 in Complex with Amp-Pnp, and Allosteric Mek Inhibitor Aps-9-95-1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg403 b:1.0 occ:1.00 O1A C:ANP401 2.0 0.3 1.0 OD1 C:ASN195 2.1 0.2 1.0 OD2 C:ASP208 2.1 0.4 1.0 O3G C:ANP401 2.3 0.0 1.0 CG C:ASN195 3.2 0.8 1.0 CG C:ASP208 3.3 0.1 1.0 PA C:ANP401 3.4 0.6 1.0 PG C:ANP401 3.5 0.2 1.0 O2G C:ANP401 3.5 0.9 1.0 ND2 C:ASN195 3.8 0.9 1.0 NZ C:LYS97 3.9 0.6 1.0 CB C:ASP208 4.0 0.6 1.0 O5' C:ANP401 4.0 0.8 1.0 C18 C:VKG402 4.2 1.0 1.0 O1B C:ANP401 4.2 0.3 1.0 O C:SER194 4.2 0.5 1.0 OD1 C:ASP208 4.3 0.6 1.0 O3A C:ANP401 4.3 0.1 1.0 O1G C:ANP401 4.4 0.6 1.0 O2A C:ANP401 4.4 0.1 1.0 CB C:ASN195 4.4 0.5 1.0 C16 C:VKG402 4.5 0.9 1.0 OG C:SER194 4.6 0.8 1.0 CA C:ASN195 4.6 0.7 1.0 C C:SER194 4.7 0.8 1.0 PB C:ANP401 4.7 1.0 1.0 N3B C:ANP401 4.8 1.0 1.0 CE C:LYS97 4.8 0.5 1.0 N C:ASN195 4.8 0.8 1.0

Z.M.Khan, A.M.Real, W.M.Marsiglia, A.Chow, M.E.Duffy, J.R.Yerabolu, A.P.Scopton, A.C.Dar. Structural Basis For the Action of the Drug Trametinib at Ksr-Bound Mek. Nature 2020.
ISSN: ESSN 1476-4687
PubMed: 32927473
DOI: 10.1038/S41586-020-2760-4