Magnesium in PDB 2b2x: VLA1 Rdeltah I-Domain Complexed with A Quadruple Mutant of the AQC2 Fab

The structure of VLA1 Rdeltah I-Domain Complexed with A Quadruple Mutant of the AQC2 Fab, PDB code: 2b2x was solved by L.A.Clark, P.A.Boriack-Sjodin, J.Eldredge, C.Fitch, B.Friedman, K.J.Hanf, M.Jarpe, S.F.Liparoto, Y.Li, A.Lugovskoy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.00 / 2.20
Space group	P 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	106.120, 43.680, 153.880, 90.00, 104.10, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Magnesium atom in the VLA1 Rdeltah I-Domain Complexed with A Quadruple Mutant of the AQC2 Fab (pdb code 2b2x). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the VLA1 Rdeltah I-Domain Complexed with A Quadruple Mutant of the AQC2 Fab, PDB code: 2b2x:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the VLA1 Rdeltah I-Domain Complexed with A Quadruple Mutant of the AQC2 Fab


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of VLA1 Rdeltah I-Domain Complexed with A Quadruple Mutant of the AQC2 Fab within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg400 b:47.5 occ:1.00 OG1 A:THR224 2.6 33.0 1.0 OG A:SER158 2.6 40.0 1.0 OG A:SER156 2.6 33.6 1.0 OD1 A:ASP257 2.7 47.8 1.0 OD2 A:ASP154 3.0 37.9 1.0 CG2 A:THR224 3.2 33.7 1.0 OD1 H:ASP101 3.4 28.3 1.0 CB A:THR224 3.5 33.3 1.0 OD1 A:ASP154 3.7 35.4 1.0 CG A:ASP154 3.8 38.6 1.0 CB A:SER156 3.9 34.2 1.0 CB A:SER158 3.9 36.4 1.0 CG A:ASP257 3.9 48.1 1.0 OD2 H:ASP101 4.2 34.7 1.0 CG H:ASP101 4.2 35.2 1.0 N A:GLY258 4.2 43.1 1.0 C A:ASP257 4.4 43.5 1.0 CA A:GLY258 4.4 44.1 1.0 OD2 A:ASP257 4.5 48.5 1.0 OG1 A:THR256 4.5 39.9 1.0 O A:HOH412 4.6 45.4 1.0 N A:ASP257 4.6 42.9 1.0 CA A:THR224 4.6 33.5 1.0 O A:ASP257 4.7 42.4 1.0 O A:GLY258 4.9 44.7 1.0 CA A:ASP257 4.9 44.1 1.0 CG1 A:ILE159 4.9 43.2 1.0 CA A:SER158 5.0 38.4 1.0 C A:GLY258 5.0 44.4 1.0 CB A:ASP257 5.0 45.1 1.0

Magnesium binding site 2 out of 2 in the VLA1 Rdeltah I-Domain Complexed with A Quadruple Mutant of the AQC2 Fab


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of VLA1 Rdeltah I-Domain Complexed with A Quadruple Mutant of the AQC2 Fab within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg401 b:54.9 occ:1.00 OG B:SER156 2.6 42.9 1.0 OG1 B:THR224 2.6 37.6 1.0 OD1 B:ASP257 2.9 56.0 1.0 OG B:SER158 3.1 45.1 1.0 OD2 B:ASP154 3.1 40.3 1.0 CB B:SER158 3.2 43.1 1.0 CG2 B:THR224 3.4 36.9 1.0 OD1 I:ASP101 3.4 37.3 1.0 CB B:THR224 3.5 37.9 1.0 OD1 B:ASP154 3.7 34.0 1.0 CG B:ASP154 3.8 39.7 1.0 CB B:SER156 3.8 42.4 1.0 CG B:ASP257 4.1 55.0 1.0 OD2 I:ASP101 4.2 35.2 1.0 CG I:ASP101 4.2 37.2 1.0 N B:GLY258 4.3 53.7 1.0 CA B:SER158 4.5 43.2 1.0 CA B:GLY258 4.5 54.2 1.0 CA B:THR224 4.6 36.4 1.0 C B:ASP257 4.6 53.5 1.0 OD2 B:ASP257 4.6 56.1 1.0 N B:ASP257 4.8 51.4 1.0 N B:SER158 4.8 42.3 1.0 OG1 B:THR256 4.9 50.3 1.0 N B:ILE159 4.9 44.2 1.0 CG1 B:ILE159 4.9 41.6 1.0 O B:ASP257 5.0 54.2 1.0 C B:SER158 5.0 44.5 1.0 CA B:SER156 5.0 41.7 1.0

L.A.Clark, P.A.Boriack-Sjodin, J.Eldredge, C.Fitch, B.Friedman, K.J.Hanf, M.Jarpe, S.F.Liparoto, Y.Li, A.Lugovskoy, S.Miller, M.Rushe, W.Sherman, K.Simon, H.Van Vlijmen. Affinity Enhancement of An in Vivo Matured Therapeutic Antibody Using Structure-Based Computational Design Protein Sci. V. 15 949 2006.
ISSN: ISSN 0961-8368
PubMed: 16597831
DOI: 10.1110/PS.052030506