Magnesium in PDB 2r1w: Crystal Structure of S25-2 Fab in Complex with Kdo Analogues

The structure of Crystal Structure of S25-2 Fab in Complex with Kdo Analogues, PDB code: 2r1w was solved by C.L.Brooks, S.V.Evans, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.680, 81.200, 131.950, 90.00, 90.00, 90.00
R / Rfree (%)	21.9 / 24.6

The structure of Crystal Structure of S25-2 Fab in Complex with Kdo Analogues also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Magnesium atom in the Crystal Structure of S25-2 Fab in Complex with Kdo Analogues (pdb code 2r1w). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Crystal Structure of S25-2 Fab in Complex with Kdo Analogues, PDB code: 2r1w:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Crystal Structure of S25-2 Fab in Complex with Kdo Analogues


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 S25-2 Fab in Complex with Kdo Analogues within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg214 b:37.2 occ:1.00 OD1 A:ASN137 1.9 29.0 1.0 NE2 B:HIS162 2.1 36.4 1.0 CE1 B:HIS162 2.5 35.9 1.0 CG A:ASN137 2.8 29.4 1.0 O B:HOH313 2.8 39.6 1.0 ND2 A:ASN137 3.0 36.8 1.0 CD2 B:HIS162 3.4 35.0 1.0 O A:HOH330 3.7 33.0 1.0 ND1 B:HIS162 3.8 36.8 1.0 OD1 A:ASP169 4.1 31.5 1.0 CB A:ASN137 4.2 24.9 1.0 CG B:HIS162 4.2 31.9 1.0 OG1 A:THR171 4.4 22.6 1.0 OG A:SER173 4.6 22.6 1.0 CA A:ASN137 4.7 24.0 1.0 OD1 A:ASP166 4.7 33.4 1.0 N A:ASN137 4.8 23.9 1.0 OD2 A:ASP169 4.9 27.1 1.0 CG A:ASP169 5.0 30.4 1.0 CG A:ASP166 5.0 29.3 1.0

Magnesium binding site 2 out of 3 in the Crystal Structure of S25-2 Fab in Complex with Kdo Analogues


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 S25-2 Fab in Complex with Kdo Analogues within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg216 b:32.5 occ:1.00 OE2 A:GLU184 3.2 27.8 1.0 NE2 A:HIS188 3.3 19.7 1.0 CE1 A:HIS188 3.8 21.9 1.0 CD A:GLU184 4.1 24.3 1.0 CD2 A:HIS188 4.4 19.9 1.0 OE1 A:GLU184 4.4 26.0 1.0 ND1 A:HIS188 5.0 23.2 1.0

Magnesium binding site 3 out of 3 in the Crystal Structure of S25-2 Fab in Complex with Kdo Analogues


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 S25-2 Fab in Complex with Kdo Analogues within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg218 b:27.9 occ:1.00 NZ B:LYS62 2.5 28.9 1.0 CE B:LYS62 3.2 29.5 1.0 O B:HOH372 3.4 33.8 1.0 CD B:LYS62 4.6 26.1 1.0

C.L.Brooks, S.Muller-Loennies, L.Brade, P.Kosma, T.Hirama, C.R.Mackenzie, H.Brade, S.V.Evans. Exploration of Specificity in Germline Monoclonal Antibody Recognition of A Range of Natural and Synthetic Epitopes. J.Mol.Biol. V. 377 450 2008.
ISSN: ISSN 0022-2836
PubMed: 18272175
DOI: 10.1016/J.JMB.2008.01.018