Magnesium in PDB 6pbh: Crystal Structure of Hla-A*68:01 in Complex with NP145-156, A 12 Mer Influenza Peptide

The structure of Crystal Structure of Hla-A*68:01 in Complex with NP145-156, A 12 Mer Influenza Peptide, PDB code: 6pbh was solved by S.Gras, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.67 / 1.89
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.750, 79.004, 112.651, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 23.4

The structure of Crystal Structure of Hla-A*68:01 in Complex with NP145-156, A 12 Mer Influenza Peptide also contains other interesting chemical elements:

Iodine

(I)

1 atom

The binding sites of Magnesium atom in the Crystal Structure of Hla-A*68:01 in Complex with NP145-156, A 12 Mer Influenza Peptide (pdb code 6pbh). 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 Hla-A*68:01 in Complex with NP145-156, A 12 Mer Influenza Peptide, PDB code: 6pbh:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Crystal Structure of Hla-A*68:01 in Complex with NP145-156, A 12 Mer Influenza 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*68:01 in Complex with NP145-156, A 12 Mer Influenza Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:48.5 occ:1.00 O A:TRP274 3.2 45.5 1.0 NE1 A:TRP274 3.9 31.8 1.0 C A:TRP274 4.0 39.6 1.0 CE2 A:TRP274 4.1 32.6 1.0 CD1 A:TRP274 4.1 32.6 1.0 CD2 A:TRP274 4.5 29.2 1.0 CG A:TRP274 4.5 29.3 1.0 CZ2 A:TRP274 4.5 32.4 1.0

Magnesium binding site 2 out of 3 in the Crystal Structure of Hla-A*68:01 in Complex with NP145-156, A 12 Mer Influenza 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*68:01 in Complex with NP145-156, A 12 Mer Influenza Peptide within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg101 b:45.7 occ:1.00 N B:GLU74 3.4 26.5 1.0 CA B:THR73 3.7 24.5 1.0 CB B:THR73 3.7 30.8 1.0 CB B:ASN17 3.9 25.8 1.0 O B:HOH259 4.0 43.4 1.0 C B:THR73 4.0 28.9 1.0 O B:HOH285 4.1 49.5 1.0 CG2 B:THR73 4.3 30.6 1.0 CG B:GLU74 4.3 43.7 1.0 CB B:GLU74 4.3 29.2 1.0 CG B:ASN17 4.4 31.0 1.0 CD B:GLU74 4.4 62.8 1.0 CA B:GLU74 4.5 28.2 1.0 OE2 B:GLU74 4.6 53.5 1.0 N B:GLY18 4.6 26.1 1.0 C B:ASN17 4.7 29.9 1.0 ND2 B:ASN17 4.7 22.7 1.0 CA B:ASN17 4.8 24.2 1.0 OG1 B:THR73 4.9 32.9 1.0 OE1 B:GLU74 4.9 49.4 1.0 O B:PRO72 5.0 25.7 1.0

Magnesium binding site 3 out of 3 in the Crystal Structure of Hla-A*68:01 in Complex with NP145-156, A 12 Mer Influenza Peptide


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 Hla-A*68:01 in Complex with NP145-156, A 12 Mer Influenza Peptide within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg102 b:46.0 occ:1.00 N B:LYS58 3.1 27.3 1.0 CA B:SER57 3.5 19.0 1.0 CB B:SER57 3.5 24.8 1.0 C B:SER57 3.8 26.0 1.0 CB B:LYS58 3.9 31.5 1.0 CA B:LYS58 4.1 27.8 1.0 OG B:SER57 4.3 38.8 1.0 O B:HOH218 4.7 37.6 1.0 N B:SER57 4.9 16.5 1.0 O B:SER57 5.0 22.6 1.0

C.E.Van De Sandt, E.B.Clemens, E.J.Grant, L.C.Rowntree, S.Sant, H.Halim, J.Crowe, A.C.Cheng, A.C.Cheng, T.C.Kotsimbos, M.Richards, A.Miller, S.Y.Tong, J.Rossjohn, T.H.O.Nguyen, S.Gras, W.Z.Chen, K.Kedzierska. Immunodominance Potential of Influenza-Specific CD8+ T-Cells Presented By A Risk-Associated Hla-A*68:01 Allomorph Nat Commun 2019.
ISSN: ESSN 2041-1723