Magnesium in PDB 1xdg: X-Ray Structure of Lfa-1 I-Domain in Complex with LFA878 at 2.1A Resolution

The structure of X-Ray Structure of Lfa-1 I-Domain in Complex with LFA878 at 2.1A Resolution, PDB code: 1xdg was solved by G.Weitz-Schmidt, K.Welzenbach, J.Dawson, J.Kallen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	71.900, 77.400, 92.300, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 21.3

The binding sites of Magnesium atom in the X-Ray Structure of Lfa-1 I-Domain in Complex with LFA878 at 2.1A Resolution (pdb code 1xdg). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the X-Ray Structure of Lfa-1 I-Domain in Complex with LFA878 at 2.1A Resolution, PDB code: 1xdg:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the X-Ray Structure of Lfa-1 I-Domain in Complex with LFA878 at 2.1A Resolution


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of X-Ray Structure of Lfa-1 I-Domain in Complex with LFA878 at 2.1A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg312 b:35.4 occ:1.00 O A:HOH23 1.9 30.3 1.0 OG A:SER141 1.9 27.3 1.0 OD1 A:ASP239 2.0 19.6 1.0 O A:HOH3 2.0 19.5 1.0 O A:HOH18 2.1 30.1 1.0 OG A:SER139 2.3 19.3 1.0 CG A:ASP239 2.9 25.4 1.0 CB A:SER141 3.2 27.2 1.0 OD2 A:ASP239 3.2 24.2 1.0 CB A:SER139 3.4 20.2 1.0 OD2 A:ASP137 3.9 18.4 1.0 C A:ASP239 4.0 27.5 1.0 OD1 A:ASP137 4.0 21.1 1.0 OG1 A:THR206 4.0 19.9 1.0 O A:ASP239 4.0 27.9 1.0 N A:GLY240 4.1 27.6 1.0 O A:HOH41 4.3 41.1 1.0 CB A:ASP239 4.3 25.8 1.0 N A:SER141 4.3 26.2 1.0 CA A:SER141 4.3 27.4 1.0 CA A:GLY240 4.4 28.4 1.0 CG A:ASP137 4.4 21.7 1.0 O A:HOH84 4.4 67.9 1.0 CA A:ASP239 4.5 25.8 1.0 CA A:SER139 4.6 20.6 1.0 N A:ASP239 4.7 24.7 1.0 O A:HOH69 4.8 57.5 1.0 C A:SER139 4.9 21.6 1.0 C A:SER141 4.9 28.0 1.0 N A:LEU142 4.9 28.1 1.0

Magnesium binding site 2 out of 2 in the X-Ray Structure of Lfa-1 I-Domain in Complex with LFA878 at 2.1A Resolution


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of X-Ray Structure of Lfa-1 I-Domain in Complex with LFA878 at 2.1A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg312 b:51.0 occ:1.00 OD1 B:ASP239 2.1 32.4 1.0 OG B:SER139 2.4 26.9 1.0 OD1 B:ASP137 3.0 29.7 1.0 OG B:SER141 3.0 35.9 1.0 O B:HOH558 3.0 71.1 1.0 OG1 B:THR206 3.2 27.0 1.0 CG B:ASP239 3.3 34.1 1.0 OD2 B:ASP137 3.4 27.3 1.0 CB B:SER139 3.4 27.0 1.0 CG B:ASP137 3.6 26.3 1.0 N B:GLY240 3.7 36.3 1.0 OD2 B:ASP239 3.9 31.9 1.0 C B:ASP239 3.9 35.5 1.0 CA B:GLY240 4.0 37.6 1.0 CG2 B:THR206 4.1 31.5 1.0 N B:ASP239 4.3 32.4 1.0 CB B:THR206 4.3 30.0 1.0 O B:ASP239 4.3 35.8 1.0 CB B:SER141 4.3 34.7 1.0 CA B:ASP239 4.4 34.0 1.0 CB B:ASP239 4.5 34.0 1.0 O B:HOH532 4.5 46.3 1.0 OG1 B:THR238 4.6 30.9 1.0 C B:GLY240 4.7 38.5 1.0 O B:HOH555 4.7 65.3 1.0 CA B:SER139 4.8 28.2 1.0

G.Weitz-Schmidt, K.Welzenbach, J.Dawson, J.Kallen. Improved Lymphocyte Function-Associated Antigen-1 (Lfa-1) Inhibition By Statin Derivatives: Molecular Basis Determined By X-Ray Analysis and Monitoring of Lfa-1 Conformational Changes in Vitro and Ex Vivo J.Biol.Chem. V. 279 46764 2004.
ISSN: ISSN 0021-9258
PubMed: 15304496
DOI: 10.1074/JBC.M407951200