Magnesium in PDB 4phl: TBRPDEB1-Inhibitor Complex

The structure of TBRPDEB1-Inhibitor Complex, PDB code: 4phl was solved by M.S.Choy, N.Bland, W.Peti, R.Page, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.96 / 1.95
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	110.195, 119.265, 68.144, 90.00, 106.97, 90.00
R / Rfree (%)	16 / 19.2

The structure of TBRPDEB1-Inhibitor Complex also contains other interesting chemical elements:

Chlorine	(Cl)	4 atoms
Zinc	(Zn)	2 atoms

The binding sites of Magnesium atom in the TBRPDEB1-Inhibitor Complex (pdb code 4phl). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the TBRPDEB1-Inhibitor Complex, PDB code: 4phl:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the TBRPDEB1-Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of TBRPDEB1-Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1002 b:28.6 occ:1.00 O A:HOH1194 2.1 27.3 1.0 O A:HOH1189 2.1 29.9 1.0 O A:HOH1164 2.1 23.2 1.0 OD1 A:ASP710 2.1 22.5 1.0 O A:HOH1155 2.1 28.9 1.0 O A:HOH1259 2.2 29.4 1.0 CG A:ASP710 3.2 21.5 1.0 OD2 A:ASP710 3.7 24.1 1.0 ZN A:ZN1001 4.0 28.3 1.0 OG1 A:THR783 4.0 27.6 1.0 OE2 A:GLU742 4.1 29.1 1.0 O A:HOH1143 4.1 32.5 1.0 O A:HIS709 4.1 23.0 1.0 NE2 A:HIS745 4.1 22.6 1.0 CD2 A:HIS709 4.2 18.4 1.0 OD2 A:ASP822 4.3 24.6 1.0 N22 A:PIL1003 4.4 62.3 0.8 O A:HOH1147 4.4 29.5 1.0 CD2 A:HIS745 4.5 21.2 1.0 CB A:THR783 4.6 26.4 1.0 CB A:ASP710 4.6 21.6 1.0 CD2 A:HIS713 4.6 21.5 1.0 O A:HOH1232 4.6 41.8 1.0 NE2 A:HIS709 4.7 19.1 1.0 C21 A:PIL1003 4.8 61.4 0.8 CA A:ASP710 4.8 18.1 1.0 CD2 A:HIS669 4.8 20.9 1.0 NE2 A:HIS669 4.8 22.0 1.0 CD A:GLU742 4.9 27.8 1.0 O A:THR783 4.9 24.2 1.0 C23 A:PIL1003 4.9 62.1 0.8 CG A:GLU742 4.9 24.4 1.0 NE2 A:HIS713 5.0 22.4 1.0 C A:HIS709 5.0 20.7 1.0

Magnesium binding site 2 out of 2 in the TBRPDEB1-Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of TBRPDEB1-Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg1002 b:50.6 occ:1.00 O B:HOH1334 2.1 33.1 1.0 O B:HOH1156 2.1 25.4 1.0 O B:HOH1253 2.1 39.3 1.0 O B:HOH1184 2.1 33.1 1.0 OD1 B:ASP710 2.2 23.5 1.0 O B:HOH1289 2.2 25.7 1.0 CG B:ASP710 3.3 21.0 1.0 OD2 B:ASP710 3.7 20.6 1.0 ZN B:ZN1001 4.0 28.4 1.0 OG1 B:THR783 4.1 24.0 1.0 O B:HOH1208 4.1 35.5 1.0 NE2 B:HIS745 4.1 20.2 1.0 O B:HIS709 4.2 19.6 1.0 OD2 B:ASP822 4.2 25.4 1.0 CD2 B:HIS709 4.3 17.2 1.0 O B:HOH1197 4.3 36.4 1.0 OE2 B:GLU742 4.3 27.7 1.0 N22 B:PIL1003 4.4 57.3 0.8 CD2 B:HIS745 4.5 19.6 1.0 CB B:ASP710 4.6 18.9 1.0 CD2 B:HIS713 4.6 21.9 1.0 CB B:THR783 4.6 21.3 1.0 O B:HOH1348 4.6 54.9 1.0 CD2 B:HIS669 4.7 22.4 1.0 NE2 B:HIS669 4.7 22.2 1.0 NE2 B:HIS709 4.7 19.7 1.0 CA B:ASP710 4.8 20.4 1.0 C21 B:PIL1003 4.9 57.4 0.8 NE2 B:HIS713 4.9 23.5 1.0

N.Bland, M.S.Choy, M.Pollastri, R.Campbell, W.Peti, R.Page. TBRPDEB1-Inhibitor Complex To Be Published.