Magnesium in PDB 1xdd: X-Ray Structure of Lfa-1 I-Domain in Complex with LFA703 at 2.2A Resolution

The structure of X-Ray Structure of Lfa-1 I-Domain in Complex with LFA703 at 2.2A Resolution, PDB code: 1xdd 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 / 2.20
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	116.700, 116.700, 82.800, 90.00, 90.00, 90.00
R / Rfree (%)	16.1 / 20.6

The binding sites of Magnesium atom in the X-Ray Structure of Lfa-1 I-Domain in Complex with LFA703 at 2.2A Resolution (pdb code 1xdd). 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 LFA703 at 2.2A Resolution, PDB code: 1xdd:
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 LFA703 at 2.2A 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 LFA703 at 2.2A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg312 b:28.7 occ:1.00 O A:HOH408 1.9 30.1 1.0 O A:HOH405 2.0 26.4 1.0 OG A:SER141 2.1 34.6 1.0 OG A:SER139 2.1 28.1 1.0 OD1 A:ASP239 2.2 23.6 1.0 O A:HOH403 2.2 25.5 1.0 CB A:SER139 3.1 29.3 1.0 CB A:SER141 3.1 35.5 1.0 CG A:ASP239 3.1 27.5 1.0 OD2 A:ASP239 3.4 29.2 1.0 N A:SER141 4.0 35.8 1.0 OG1 A:THR206 4.0 26.1 1.0 OD2 A:ASP137 4.1 23.4 1.0 OD1 A:ASP137 4.1 30.9 1.0 CA A:SER141 4.2 35.4 1.0 C A:ASP239 4.2 29.1 1.0 O A:HOH477 4.2 60.5 1.0 O A:ASP239 4.3 31.0 1.0 N A:GLY240 4.3 29.4 1.0 O A:HOH423 4.3 41.4 1.0 CA A:SER139 4.4 30.1 1.0 CB A:ASP239 4.5 28.0 1.0 CA A:GLY240 4.5 29.4 1.0 O A:HOH443 4.5 49.4 1.0 CG A:ASP137 4.5 27.4 1.0 C A:SER139 4.6 32.0 1.0 CA A:ASP239 4.8 27.6 1.0 N A:MET140 4.8 33.7 1.0 C A:SER141 4.8 35.2 1.0 N A:LEU142 4.9 35.4 1.0 O A:SER139 4.9 29.9 1.0 N A:SER139 5.0 29.5 1.0 N A:ASP239 5.0 26.3 1.0

Magnesium binding site 2 out of 2 in the X-Ray Structure of Lfa-1 I-Domain in Complex with LFA703 at 2.2A 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 LFA703 at 2.2A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg312 b:20.7 occ:1.00 OG B:SER141 2.0 21.3 1.0 O B:HOH505 2.0 22.9 1.0 O B:HOH503 2.1 20.8 1.0 OG B:SER139 2.1 16.3 1.0 OD1 B:ASP239 2.1 24.3 1.0 O B:HOH502 2.1 20.6 1.0 CG B:ASP239 3.1 26.4 1.0 CB B:SER141 3.2 22.4 1.0 CB B:SER139 3.2 20.0 1.0 OD2 B:ASP239 3.4 24.0 1.0 OD1 B:ASP137 4.0 20.7 1.0 OD2 B:ASP137 4.0 21.6 1.0 OG1 B:THR206 4.0 20.7 1.0 C B:ASP239 4.1 24.9 1.0 O B:ASP239 4.2 23.9 1.0 N B:SER141 4.2 21.9 1.0 N B:GLY240 4.3 24.5 1.0 CA B:SER141 4.3 22.8 1.0 CA B:GLY240 4.4 25.8 1.0 CB B:ASP239 4.4 23.5 1.0 CG B:ASP137 4.4 21.2 1.0 CA B:SER139 4.5 19.6 1.0 O B:HOH522 4.6 37.1 1.0 CA B:ASP239 4.7 24.4 1.0 C B:SER139 4.7 21.1 1.0 O B:HOH521 4.8 36.1 1.0 N B:ASP239 4.9 23.2 1.0 C B:SER141 5.0 24.4 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