Magnesium in PDB 8rng: Crystal Structure of Hla B*18:01 in Complex with Tevetyvl, An 8-Mer Epitope From Influenza A

The structure of Crystal Structure of Hla B*18:01 in Complex with Tevetyvl, An 8-Mer Epitope From Influenza A, PDB code: 8rng was solved by L.D.Murdolo, J.C.Maddumage, S.Gras, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.02 / 1.45
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	50.647, 81.144, 110.176, 90, 90, 90
R / Rfree (%)	18.6 / 20.3

The binding sites of Magnesium atom in the Crystal Structure of Hla B*18:01 in Complex with Tevetyvl, An 8-Mer Epitope From Influenza A (pdb code 8rng). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Crystal Structure of Hla B*18:01 in Complex with Tevetyvl, An 8-Mer Epitope From Influenza A, PDB code: 8rng:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Crystal Structure of Hla B*18:01 in Complex with Tevetyvl, An 8-Mer Epitope From Influenza A


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 B*18:01 in Complex with Tevetyvl, An 8-Mer Epitope From Influenza A within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:13.7 occ:1.00 OE1 A:GLN96 2.7 6.3 1.0 N A:GLY120 2.8 5.8 1.0 O A:ALA117 3.1 5.7 1.0 N A:ASP119 3.1 4.1 1.0 O A:THR94 3.1 6.3 1.0 C A:ALA117 3.4 4.0 1.0 C A:TYR118 3.5 3.8 1.0 CA A:TYR118 3.6 2.5 1.0 CA A:GLY120 3.6 6.9 1.0 C A:THR94 3.6 3.9 1.0 CD A:GLN96 3.6 3.9 1.0 N A:TYR118 3.6 2.6 1.0 CG2 A:THR94 3.7 5.5 1.0 CA A:ASP119 3.7 5.5 1.0 C A:ASP119 3.7 5.6 1.0 CB A:THR94 3.8 5.5 1.0 N A:GLN96 3.8 3.1 1.0 CG A:GLN96 3.9 3.6 1.0 CB A:ALA117 3.9 5.2 1.0 NE2 B:HIS32 3.9 9.5 1.0 CE1 B:HIS32 4.0 9.1 1.0 CB A:GLN96 4.1 3.1 1.0 N A:LEU95 4.2 3.1 1.0 CA A:LEU95 4.2 2.0 1.0 O A:TYR118 4.3 6.2 1.0 C A:LEU95 4.3 4.2 1.0 CA A:ALA117 4.3 3.8 1.0 CA A:THR94 4.4 3.0 1.0 C A:GLY120 4.6 8.9 1.0 CA A:GLN96 4.6 3.6 1.0 N A:LYS121 4.7 6.3 1.0 NE2 A:GLN96 4.9 5.4 1.0 O A:ASP119 4.9 10.3 1.0

Magnesium binding site 2 out of 4 in the Crystal Structure of Hla B*18:01 in Complex with Tevetyvl, An 8-Mer Epitope From Influenza A


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 B*18:01 in Complex with Tevetyvl, An 8-Mer Epitope From Influenza A within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:15.4 occ:1.00 OH A:TYR118 2.7 6.5 1.0 O A:LEU78 2.8 6.4 1.0 CB A:HIS93 3.5 4.7 1.0 CE1 A:TYR118 3.6 5.2 1.0 CZ A:TYR118 3.6 4.4 1.0 CD2 A:LEU78 3.6 7.6 1.0 C A:LEU78 3.6 6.6 1.0 N A:ARG82 3.7 7.3 1.0 CG A:HIS93 3.7 5.7 1.0 CB A:ARG82 3.8 12.3 1.0 CA A:LEU78 3.9 5.0 1.0 CD2 A:HIS93 3.9 7.4 1.0 CB A:LEU78 4.0 5.7 1.0 CA A:ARG82 4.0 8.2 1.0 CB A:LEU81 4.3 8.2 1.0 CG A:LEU78 4.4 5.1 1.0 NE A:ARG82 4.4 24.4 1.0 C A:LEU81 4.5 6.8 1.0 CG A:ARG82 4.6 12.9 1.0 O A:HOH599 4.6 13.6 1.0 CZ A:ARG82 4.7 7.7 1.0 NH2 A:ARG82 4.7 22.5 1.0 OE1 A:GLN87 4.7 7.5 1.0 ND1 A:HIS93 4.7 7.5 1.0 OG A:SER13 4.8 6.8 1.0 N A:ARG79 4.8 6.6 1.0 CA A:HIS93 4.8 4.7 1.0 CE2 A:TYR118 4.9 6.0 1.0 CD1 A:TYR118 4.9 5.9 1.0 NE2 A:HIS93 4.9 8.5 1.0 CA A:LEU81 4.9 7.9 1.0

Magnesium binding site 3 out of 4 in the Crystal Structure of Hla B*18:01 in Complex with Tevetyvl, An 8-Mer Epitope From Influenza A


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 B*18:01 in Complex with Tevetyvl, An 8-Mer Epitope From Influenza A within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg304 b:15.5 occ:1.00 N A:ARG14 2.8 6.7 1.0 O A:HOH607 2.8 15.9 1.0 O A:GLY18 2.9 8.1 1.0 CD A:PRO20 3.3 5.4 1.0 N A:PRO20 3.3 5.2 1.0 C A:ARG14 3.4 8.7 1.0 C A:GLU19 3.5 5.9 1.0 CG A:PRO20 3.6 6.6 1.0 O A:ARG14 3.6 6.9 1.0 CA A:SER13 3.6 5.2 1.0 CG A:ARG14 3.6 6.0 1.0 CA A:ARG14 3.6 6.8 1.0 C A:SER13 3.7 6.5 1.0 CB A:SER13 3.8 7.2 1.0 CA A:GLU19 3.8 7.7 1.0 N A:PRO15 3.9 6.7 1.0 C A:GLY18 3.9 7.2 1.0 CA A:PRO20 3.9 4.7 1.0 O A:HOH455 4.0 14.9 1.0 O A:GLU19 4.2 6.4 1.0 CB A:ARG14 4.2 9.0 1.0 N A:GLU19 4.3 7.7 1.0 CB A:PRO20 4.3 5.7 1.0 CA A:PRO15 4.4 8.6 1.0 CD A:PRO15 4.6 8.9 1.0 O A:SER13 4.9 7.6 1.0 O A:VAL12 4.9 6.7 1.0 OG A:SER13 4.9 6.8 1.0 N A:SER13 4.9 5.3 1.0 CD A:ARG14 5.0 8.9 1.0

Magnesium binding site 4 out of 4 in the Crystal Structure of Hla B*18:01 in Complex with Tevetyvl, An 8-Mer Epitope From Influenza A


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Crystal Structure of Hla B*18:01 in Complex with Tevetyvl, An 8-Mer Epitope From Influenza A within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg201 b:16.0 occ:1.00 O B:LEU88 2.5 20.5 1.0 OD1 B:ASN84 2.6 8.2 0.6 O B:HIS85 2.6 11.6 1.0 CG B:ASN84 3.3 11.4 0.6 C B:HIS85 3.6 13.8 1.0 ND2 B:ASN84 3.6 13.9 0.6 C B:LEU88 3.6 13.8 1.0 N B:HIS85 4.0 8.9 1.0 CA B:VAL86 4.2 12.3 1.0 N B:VAL86 4.3 9.2 1.0 N B:LEU88 4.3 14.9 1.0 CA B:LEU88 4.3 13.2 1.0 CB B:LEU88 4.4 15.6 1.0 O B:VAL86 4.4 17.5 1.0 C B:VAL86 4.4 14.9 1.0 CA B:HIS85 4.5 9.3 1.0 CB B:ASN84 4.6 8.4 0.6 OD1 B:ASN84 4.6 9.6 0.4 N B:SER89 4.7 22.0 1.0 C B:SER89 4.7 22.0 1.0 O B:SER89 4.7 25.8 1.0 CA B:SER89 4.8 22.9 1.0 C B:ASN84 5.0 9.8 1.0 CB B:ASN84 5.0 9.9 0.4

L.D.Murdolo, J.C.Maddumage, S.Gras. Crystal Structure of Hla B*18:01 in Complex with Tevetyvl, An 8-Mer Epitope From Influenza A To Be Published.