Sodium in PDB 6pui: Structure of Human Mait A-F7 Tcr in Complex with Human MR1-4'Oh-Butyl- 5-Op-U

The structure of Structure of Human Mait A-F7 Tcr in Complex with Human MR1-4'Oh-Butyl- 5-Op-U, PDB code: 6pui was solved by W.Awad, A.N.Keller, J.Rossjohn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.16 / 1.96
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	216.370, 70.050, 142.620, 90.00, 104.16, 90.00
R / Rfree (%)	15.7 / 20

The binding sites of Sodium atom in the Structure of Human Mait A-F7 Tcr in Complex with Human MR1-4'Oh-Butyl- 5-Op-U (pdb code 6pui). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 3 binding sites of Sodium where determined in the Structure of Human Mait A-F7 Tcr in Complex with Human MR1-4'Oh-Butyl- 5-Op-U, PDB code: 6pui:
Jump to Sodium binding site number: 1; 2; 3;

Sodium binding site 1 out of 3 in the Structure of Human Mait A-F7 Tcr in Complex with Human MR1-4'Oh-Butyl- 5-Op-U


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Structure of Human Mait A-F7 Tcr in Complex with Human MR1-4'Oh-Butyl- 5-Op-U within 5.0Å range: probe atom residue distance (Å) B Occ E:Na601 b:39.5 occ:1.00 O E:TYR64 2.3 31.5 1.0 O E:HOH806 2.3 34.4 1.0 O E:HOH719 2.4 45.9 1.0 OH E:TYR47 2.4 40.9 1.0 O E:HOH826 2.5 38.2 1.0 O E:PRO61 2.7 35.6 1.0 CZ E:TYR47 3.5 34.9 1.0 C E:TYR64 3.5 35.0 1.0 C E:PRO61 3.5 37.6 1.0 CE2 E:TYR47 3.6 28.2 1.0 N E:TYR64 3.8 31.0 1.0 OD1 E:ASN65 4.0 37.6 0.3 CA E:ASN62 4.1 40.6 1.0 CB E:PRO61 4.1 36.8 1.0 N E:GLY63 4.2 41.2 1.0 N E:ASN62 4.2 36.9 1.0 CA E:TYR64 4.2 35.2 1.0 O E:HOH875 4.3 54.3 1.0 CG E:ASN65 4.3 39.0 0.3 CA E:PRO61 4.4 39.6 1.0 OE1 E:GLU79 4.5 50.5 1.0 CE E:LYS57 4.5 65.1 1.0 ND2 E:ASN65 4.5 44.0 0.3 C E:ASN62 4.5 40.8 1.0 N E:ASN65 4.6 35.0 1.0 O E:HOH832 4.7 55.2 1.0 CE1 E:TYR47 4.7 38.1 1.0 CA E:ASN65 4.8 34.0 0.7 NZ E:LYS57 4.8 69.1 1.0 CA E:ASN65 4.8 34.8 0.3 OD1 E:ASN62 4.8 48.3 1.0 C E:GLY63 4.8 42.6 1.0 CB E:TYR64 4.9 30.2 1.0 CB E:ASN65 5.0 35.5 0.7

Sodium binding site 2 out of 3 in the Structure of Human Mait A-F7 Tcr in Complex with Human MR1-4'Oh-Butyl- 5-Op-U


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of Structure of Human Mait A-F7 Tcr in Complex with Human MR1-4'Oh-Butyl- 5-Op-U within 5.0Å range: probe atom residue distance (Å) B Occ G:Na301 b:34.1 occ:1.00 O G:HOH524 2.3 34.3 1.0 O G:TYR64 2.4 35.0 1.0 O G:HOH416 2.5 36.9 1.0 O G:HOH456 2.5 34.4 1.0 OH G:TYR47 2.5 29.0 1.0 O G:PRO61 2.6 28.3 1.0 C G:PRO61 3.4 30.2 1.0 C G:TYR64 3.6 33.3 1.0 CZ G:TYR47 3.6 29.8 1.0 CE2 G:TYR47 3.7 32.3 1.0 OD1 G:ASN65 3.8 43.5 0.6 N G:TYR64 3.8 29.6 1.0 CA G:ASN62 4.0 29.7 1.0 O G:HOH457 4.0 50.3 1.0 CB G:PRO61 4.1 29.7 1.0 N G:ASN62 4.1 28.0 1.0 N G:GLY63 4.2 28.0 1.0 CA G:TYR64 4.3 28.3 1.0 CA G:PRO61 4.3 29.4 1.0 C G:ASN62 4.4 29.1 1.0 CG G:ASN65 4.5 45.5 0.6 O G:HOH656 4.5 37.1 1.0 N G:ASN65 4.6 31.6 1.0 OD1 G:ASN62 4.7 36.2 1.0 O G:HOH724 4.7 47.4 1.0 CA G:ASN65 4.8 34.2 0.4 CE1 G:TYR47 4.9 31.2 1.0 CB G:TYR64 4.9 23.1 1.0 C G:GLY63 4.9 32.7 1.0 ND2 G:ASN65 4.9 45.9 0.6 CA G:ASN65 4.9 34.0 0.6

Sodium binding site 3 out of 3 in the Structure of Human Mait A-F7 Tcr in Complex with Human MR1-4'Oh-Butyl- 5-Op-U


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 3 of Structure of Human Mait A-F7 Tcr in Complex with Human MR1-4'Oh-Butyl- 5-Op-U within 5.0Å range: probe atom residue distance (Å) B Occ H:Na101 b:70.8 occ:1.00 O H:HOH257 2.3 56.6 1.0 O H:LEU87 2.5 62.7 1.0 O H:HOH254 2.5 61.7 1.0 O H:HIS84 2.7 57.9 1.0 OD1 H:ASN83 2.8 68.0 1.0 CG H:ASN83 3.6 67.7 1.0 C H:LEU87 3.7 62.2 1.0 C H:HIS84 3.7 53.8 1.0 ND2 H:ASN83 3.8 72.4 1.0 N H:HIS84 4.3 49.5 1.0 CA H:VAL85 4.3 53.7 1.0 N H:VAL85 4.4 51.4 1.0 N H:LEU87 4.5 56.0 1.0 CA H:LEU87 4.5 59.5 1.0 C H:VAL85 4.6 58.3 1.0 O H:HOH262 4.6 60.0 1.0 O H:VAL85 4.6 62.4 1.0 CA H:HIS84 4.7 50.8 1.0 N H:SER88 4.7 67.2 1.0 CB H:LEU87 4.7 55.4 1.0 CA H:SER88 4.7 70.4 1.0 C H:SER88 4.8 68.5 1.0 O H:SER88 4.8 69.7 1.0 CB H:ASN83 5.0 59.9 1.0

W.Awad, A.N.Keller, J.Rossjohn. The Molecular Basis Underpinning the Potency and Specificity of Mait Cell Antigens To Be Published.