Magnesium in PDB 4mne: Crystal Structure of the Braf:MEK1 Complex

All present enzymatic activity of Crystal Structure of the Braf:MEK1 Complex:
2.7.11.1; 2.7.12.2;

The structure of Crystal Structure of the Braf:MEK1 Complex, PDB code: 4mne was solved by J.Sudhamsu, J.R.Haling, T.Morales, B.Brandhuber, S.G.Hymowitz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.59 / 2.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	97.498, 135.657, 256.059, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 24

The structure of Crystal Structure of the Braf:MEK1 Complex also contains other interesting chemical elements:

Fluorine	(F)	10 atoms
Iodine	(I)	5 atoms
Chlorine	(Cl)	1 atom

The binding sites of Magnesium atom in the Crystal Structure of the Braf:MEK1 Complex (pdb code 4mne). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Crystal Structure of the Braf:MEK1 Complex, PDB code: 4mne:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Crystal Structure of the Braf:MEK1 Complex


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 the Braf:MEK1 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg902 b:45.9 occ:1.00 OD2 A:ASP208 2.0 33.4 1.0 O1A A:ACP901 2.1 34.0 1.0 O A:HOH1002 2.1 42.3 1.0 O2B A:ACP901 2.1 40.0 1.0 OD1 A:ASN195 2.1 46.5 1.0 O A:HOH1001 2.1 40.0 1.0 CG A:ASP208 3.2 32.1 1.0 CG A:ASN195 3.2 45.5 1.0 PA A:ACP901 3.4 38.7 1.0 PB A:ACP901 3.5 32.5 1.0 NZ A:LYS97 3.8 29.4 1.0 ND2 A:ASN195 3.8 43.1 1.0 O3A A:ACP901 3.8 38.4 1.0 O A:SER194 3.8 31.7 1.0 O5' A:ACP901 3.9 44.1 1.0 CB A:ASP208 3.9 30.5 1.0 OD1 A:ASP208 4.1 37.1 1.0 OG A:SER194 4.3 31.4 1.0 O1B A:ACP901 4.4 43.0 1.0 O3G A:ACP901 4.4 43.2 1.0 C A:SER194 4.4 34.3 1.0 CB A:ASN195 4.5 47.4 1.0 O5 A:573903 4.5 47.9 1.0 CA A:ASN195 4.6 45.2 1.0 O2A A:ACP901 4.7 35.7 1.0 SG A:CYS207 4.7 32.4 0.5 C4 A:573903 4.8 39.9 1.0 C3B A:ACP901 4.8 33.6 1.0 N A:ASN195 4.8 44.1 1.0 CB A:SER194 4.9 34.5 1.0

Magnesium binding site 2 out of 4 in the Crystal Structure of the Braf:MEK1 Complex


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 the Braf:MEK1 Complex within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg902 b:47.7 occ:1.00 O1A D:ACP901 1.9 38.5 1.0 O2B D:ACP901 2.0 38.5 1.0 OD1 D:ASN195 2.0 34.1 1.0 O D:HOH1002 2.1 32.0 1.0 O D:HOH1001 2.1 39.6 1.0 OD2 D:ASP208 2.2 42.3 1.0 CG D:ASN195 3.2 36.7 1.0 PA D:ACP901 3.2 37.9 1.0 CG D:ASP208 3.4 37.3 1.0 PB D:ACP901 3.4 36.1 1.0 O3A D:ACP901 3.7 42.5 1.0 ND2 D:ASN195 3.7 35.6 1.0 O D:SER194 3.8 38.5 1.0 NZ D:LYS97 3.9 39.9 1.0 O5' D:ACP901 4.0 40.0 1.0 OG D:SER194 4.0 40.2 1.0 CB D:ASP208 4.1 37.1 1.0 O1B D:ACP901 4.2 38.9 1.0 O3G D:ACP901 4.3 42.9 1.0 OD1 D:ASP208 4.3 38.3 1.0 C D:SER194 4.3 37.7 1.0 CB D:ASN195 4.4 32.9 1.0 O2A D:ACP901 4.5 38.8 1.0 CA D:ASN195 4.5 29.8 1.0 O5 D:573903 4.5 51.3 1.0 N D:ASN195 4.6 28.6 1.0 CB D:SER194 4.6 40.9 1.0 C3B D:ACP901 4.8 40.4 1.0 C3' D:ACP901 4.8 39.8 1.0 PG D:ACP901 4.9 40.8 1.0

Magnesium binding site 3 out of 4 in the Crystal Structure of the Braf:MEK1 Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure of the Braf:MEK1 Complex within 5.0Å range: probe atom residue distance (Å) B Occ E:Mg902 b:68.1 occ:1.00 O2B E:ACP901 2.0 53.7 1.0 OD2 E:ASP208 2.1 46.7 1.0 O E:HOH1002 2.1 29.4 1.0 O E:HOH1001 2.1 39.5 1.0 OD1 E:ASN195 2.1 37.0 1.0 O1A E:ACP901 2.2 45.5 1.0 CG E:ASN195 3.2 34.7 1.0 CG E:ASP208 3.3 45.8 1.0 PA E:ACP901 3.3 52.8 1.0 PB E:ACP901 3.4 46.9 1.0 O3A E:ACP901 3.5 60.2 1.0 O E:SER194 3.9 42.8 1.0 ND2 E:ASN195 3.9 32.8 1.0 O5' E:ACP901 4.0 46.7 1.0 OD1 E:ASP208 4.1 46.8 1.0 CB E:ASP208 4.2 40.6 1.0 C E:SER194 4.3 38.0 1.0 C3B E:ACP901 4.3 56.0 1.0 CB E:ASN195 4.3 33.4 1.0 OG E:SER194 4.3 47.9 1.0 NZ E:LYS97 4.3 54.5 1.0 CA E:ASN195 4.4 30.2 1.0 N E:ASN195 4.5 26.8 1.0 O1B E:ACP901 4.5 44.1 1.0 C3' E:ACP901 4.6 52.4 1.0 CB E:SER194 4.7 45.8 1.0 O2A E:ACP901 4.7 57.4 1.0 SG E:CYS207 4.8 40.8 0.5 O5 E:573903 4.8 60.7 1.0 C5' E:ACP901 5.0 46.3 1.0

Magnesium binding site 4 out of 4 in the Crystal Structure of the Braf:MEK1 Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Crystal Structure of the Braf:MEK1 Complex within 5.0Å range: probe atom residue distance (Å) B Occ H:Mg902 b:52.8 occ:1.00 O2B H:ACP901 1.9 46.5 1.0 OD2 H:ASP208 2.0 49.5 1.0 O H:HOH1001 2.1 46.6 1.0 O H:HOH1002 2.1 47.4 1.0 OD1 H:ASN195 2.2 39.5 1.0 O1A H:ACP901 2.3 44.9 1.0 CG H:ASP208 3.2 42.6 1.0 PB H:ACP901 3.2 54.0 1.0 CG H:ASN195 3.3 42.0 1.0 PA H:ACP901 3.3 46.7 1.0 O3A H:ACP901 3.6 55.6 1.0 O5' H:ACP901 3.7 45.7 1.0 O H:SER194 3.8 36.5 1.0 ND2 H:ASN195 3.8 39.9 1.0 CB H:ASP208 4.0 41.1 1.0 O1B H:ACP901 4.0 47.2 1.0 OD1 H:ASP208 4.1 41.0 1.0 O2G H:ACP901 4.1 50.4 1.0 NZ H:LYS97 4.1 34.7 1.0 OG H:SER194 4.2 34.7 1.0 O5 H:573903 4.3 51.8 1.0 C H:SER194 4.4 39.1 1.0 CB H:ASN195 4.5 39.7 1.0 CA H:ASN195 4.6 40.5 1.0 C3B H:ACP901 4.6 46.4 1.0 N H:ASN195 4.7 38.8 1.0 O2A H:ACP901 4.7 47.9 1.0 C4 H:573903 4.8 49.1 1.0 C3' H:ACP901 4.8 56.0 1.0 CB H:SER194 4.8 36.7 1.0 PG H:ACP901 4.9 49.7 1.0

J.R.Haling, J.Sudhamsu, I.Yen, S.Sideris, W.Sandoval, W.Phung, B.J.Bravo, A.M.Giannetti, A.Peck, A.Masselot, T.Morales, D.Smith, B.J.Brandhuber, S.G.Hymowitz, S.Malek. Structure of the Braf-Mek Complex Reveals A Kinase Activity Independent Role For Braf in Mapk Signaling. Cancer Cell V. 26 402 2014.
ISSN: ISSN 1535-6108
PubMed: 25155755
DOI: 10.1016/J.CCR.2014.07.007