Magnesium in PDB 6u07: Computational Stabilization of T Cell Receptor Constant Domains

The structure of Computational Stabilization of T Cell Receptor Constant Domains, PDB code: 6u07 was solved by K.Froning, J.Maguire, A.Sereno, F.Huang, S.Chang, K.Weichert, A.J.Frommelt, J.Dong, X.Wu, H.Austin, E.M.Conner, J.R.Fitchett, A.R.Heng, D.Balasubramaniam, M.T.Hilgers, B.Kuhlman, S.J.Demarest, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.33 / 1.76
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	96.854, 59.852, 61.352, 90.00, 110.24, 90.00
R / Rfree (%)	20.2 / 22.6

The binding sites of Magnesium atom in the Computational Stabilization of T Cell Receptor Constant Domains (pdb code 6u07). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Computational Stabilization of T Cell Receptor Constant Domains, PDB code: 6u07:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Computational Stabilization of T Cell Receptor Constant Domains


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Computational Stabilization of T Cell Receptor Constant Domains within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:23.1 occ:0.50 O A:HOH444 2.3 6.6 0.5 O A:SER198 2.3 20.1 1.0 O A:ASN196 3.0 23.4 1.0 C A:SER198 3.5 22.1 1.0 C A:ASN196 3.7 23.5 1.0 CA A:ASN196 4.0 21.8 1.0 O A:PHE195 4.1 21.6 1.0 N A:SER198 4.3 23.9 1.0 N A:ILE199 4.4 21.6 1.0 CA A:ILE199 4.4 22.9 1.0 CA A:SER198 4.5 22.5 1.0 N A:ILE200 4.6 22.1 1.0 O A:HOH440 4.7 22.4 1.0 N A:ASN197 4.8 24.9 0.5 N A:ASN197 4.8 24.7 0.5 C A:ASN197 4.9 25.1 0.5 C A:PHE195 4.9 20.6 1.0 CG1 A:ILE200 4.9 21.9 1.0 N A:ASN196 4.9 20.9 1.0 C A:ASN197 5.0 25.2 0.5

Magnesium binding site 2 out of 3 in the Computational Stabilization of T Cell Receptor Constant Domains


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Computational Stabilization of T Cell Receptor Constant Domains within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:32.0 occ:0.50 O A:HOH440 2.6 22.4 1.0 O A:ALA192 2.7 21.4 1.0 OD1 A:ASN196 3.6 19.9 1.0 CZ A:PHE206 3.6 19.3 1.0 C A:ALA192 3.9 19.9 1.0 CE1 A:PHE206 4.1 20.2 1.0 CE2 A:PHE206 4.2 20.7 1.0 O A:HOH437 4.4 17.6 1.0 CA A:ALA192 4.5 20.3 1.0 CG A:ASN196 4.8 20.4 1.0 O A:HOH444 4.8 6.6 0.5 CB A:ALA192 4.9 20.6 1.0 N A:ASN193 4.9 18.8 1.0 CD1 A:PHE206 5.0 19.8 1.0

Magnesium binding site 3 out of 3 in the Computational Stabilization of T Cell Receptor Constant Domains


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Computational Stabilization of T Cell Receptor Constant Domains within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg301 b:44.3 occ:1.00 O B:HOH440 3.5 31.0 1.0 NE B:ARG211 3.6 28.2 1.0 NH2 B:ARG211 3.7 31.4 1.0 O B:HOH485 3.8 51.6 1.0 CA B:GLY165 3.8 32.8 1.0 N B:GLY165 4.0 32.9 1.0 CZ B:ARG211 4.1 29.7 1.0 CD2 B:HIS209 4.4 33.1 1.0 CD B:ARG211 4.7 26.9 1.0 NE2 B:HIS209 4.7 34.0 1.0

K.Froning, J.Maguire, A.Sereno, F.Huang, S.Chang, K.Weichert, A.J.Frommelt, J.Dong, X.Wu, H.Austin, E.M.Conner, J.R.Fitchett, A.R.Heng, D.Balasubramaniam, M.T.Hilgers, B.Kuhlman, S.J.Demarest. Computational Stabilization of T Cell Receptors Allows Pairing with Antibodies to Form Novel Bispecifics To Be Published.