Magnesium in PDB 4u6x: Crystal Structure of Hla-A*0201 in Complex with Alqda, A 15 Mer Self- Peptide

The structure of Crystal Structure of Hla-A*0201 in Complex with Alqda, A 15 Mer Self- Peptide, PDB code: 4u6x was solved by S.Gras, E.Chabrol, J.Rossjohn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.53 / 1.68
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	51.043, 79.063, 54.903, 90.00, 111.11, 90.00
R / Rfree (%)	16.3 / 20.2

The structure of Crystal Structure of Hla-A*0201 in Complex with Alqda, A 15 Mer Self- Peptide also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

The binding sites of Magnesium atom in the Crystal Structure of Hla-A*0201 in Complex with Alqda, A 15 Mer Self- Peptide (pdb code 4u6x). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of Hla-A*0201 in Complex with Alqda, A 15 Mer Self- Peptide, PDB code: 4u6x:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of Hla-A*0201 in Complex with Alqda, A 15 Mer Self- Peptide


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 Hla-A*0201 in Complex with Alqda, A 15 Mer Self- Peptide within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg101 b:46.5 occ:1.00 OH B:TYR66 3.0 25.7 1.0 N B:VAL37 3.3 15.2 1.0 O B:ILE35 3.4 20.6 1.0 CA B:GLU36 3.7 18.8 0.5 CA B:GLU36 3.7 18.8 0.5 CZ B:TYR66 3.7 25.7 1.0 CE2 B:TYR66 3.7 22.3 1.0 C B:GLU36 4.0 15.0 0.5 C B:GLU36 4.0 15.0 0.5 O B:VAL37 4.0 22.1 1.0 C B:ILE35 4.3 20.1 1.0 CA B:VAL37 4.4 15.1 1.0 N B:GLU36 4.5 16.6 0.5 N B:GLU36 4.5 16.6 0.5 CG B:GLU36 4.6 26.2 0.5 CB B:VAL37 4.7 16.2 1.0 C B:VAL37 4.7 16.4 1.0 CB B:GLU36 4.7 23.4 0.5 CB B:GLU36 4.7 23.4 0.5 CE1 B:TYR66 4.9 17.3 1.0 CD2 B:TYR66 5.0 23.1 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of Hla-A*0201 in Complex with Alqda, A 15 Mer Self- Peptide


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 Hla-A*0201 in Complex with Alqda, A 15 Mer Self- Peptide within 5.0Å range: probe atom residue distance (Å) B Occ P:Mg101 b:32.0 occ:1.00 O A:HOH597 2.1 36.2 1.0 O P:HOH206 3.0 42.0 1.0 O P:HOH205 3.2 34.1 1.0 N P:ASP4 3.3 19.3 1.0 CD1 A:TYR159 3.8 20.1 1.0 CB P:ASP4 3.9 20.1 1.0 CG P:GLN3 4.1 38.4 1.0 CA P:ASP4 4.1 19.6 1.0 OG1 A:THR163 4.1 38.2 1.0 CA P:GLN3 4.2 14.7 1.0 C P:GLN3 4.3 17.2 1.0 O A:HOH645 4.3 33.5 1.0 CB A:TYR159 4.4 18.1 1.0 CG2 A:THR163 4.4 27.5 1.0 CB A:THR163 4.5 27.8 1.0 O P:ASP4 4.5 43.3 1.0 CG A:TYR159 4.5 18.4 1.0 C P:ASP4 4.6 27.0 1.0 CE1 A:TYR159 4.6 13.5 1.0 CB P:GLN3 4.8 20.4 1.0 O P:LEU2 4.9 17.4 1.0

C.Hassan, E.Chabrol, L.Jahn, M.G.D.Kester, A.H.De Ru, J.W.Drijfhout, J.Rossjohn, J.H.F.Falkenburg, M.H.M.Heemskerk, S.Gras, P.A.Van Veelen. Naturally Processed Non-Canonical Hla-A*02:01 Presented Peptides J.Biol.Chem. 2014.
ISSN: ESSN 1083-351X
DOI: 10.1074/JBC.M114.607028