Magnesium in PDB 6tch: Binary Complex of 14-3-3 Sigma and A High-Affinity Non-Canonical 9-Mer Peptide Binder

The structure of Binary Complex of 14-3-3 Sigma and A High-Affinity Non-Canonical 9-Mer Peptide Binder, PDB code: 6tch was solved by B.A.Somsen, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.08 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.475, 112.282, 62.758, 90.00, 90.00, 90.00
R / Rfree (%)	14.8 / 18.4

The structure of Binary Complex of 14-3-3 Sigma and A High-Affinity Non-Canonical 9-Mer Peptide Binder also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Magnesium atom in the Binary Complex of 14-3-3 Sigma and A High-Affinity Non-Canonical 9-Mer Peptide Binder (pdb code 6tch). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Binary Complex of 14-3-3 Sigma and A High-Affinity Non-Canonical 9-Mer Peptide Binder, PDB code: 6tch:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Binary Complex of 14-3-3 Sigma and A High-Affinity Non-Canonical 9-Mer Peptide Binder


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Binary Complex of 14-3-3 Sigma and A High-Affinity Non-Canonical 9-Mer Peptide Binder within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg301 b:29.8 occ:1.00 O B:HOH696 2.9 25.1 1.0 O B:HOH431 3.1 10.8 1.0 O B:HOH567 4.0 41.5 1.0 O B:HOH721 4.2 25.8 1.0 O B:HOH430 4.3 21.6 1.0 O B:HOH709 4.4 19.3 1.0 OE2 B:GLU189 4.7 8.9 1.0 HG22 B:THR196 4.8 7.5 0.2 O B:HOH625 4.8 25.2 1.0

Magnesium binding site 2 out of 4 in the Binary Complex of 14-3-3 Sigma and A High-Affinity Non-Canonical 9-Mer Peptide Binder


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Binary Complex of 14-3-3 Sigma and A High-Affinity Non-Canonical 9-Mer Peptide Binder within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg302 b:4.3 occ:0.61 O B:HOH620 2.2 35.1 1.0 OE1 B:GLU2 2.2 12.2 1.0 O B:HOH424 2.5 12.0 1.0 O B:HOH705 2.5 35.0 1.0 CD B:GLU2 3.2 10.9 1.0 OE2 B:GLU2 3.6 9.3 1.0 HA B:GLU2 4.0 8.9 1.0 O B:HOH588 4.0 7.7 1.0 H B:ARG3 4.1 7.7 1.0 HB3 B:GLU2 4.4 8.5 1.0 O B:HOH718 4.4 10.7 1.0 CG B:GLU2 4.5 6.7 1.0 O B:HOH465 4.8 20.6 1.0 CA B:GLU2 4.8 7.4 1.0 CB B:GLU2 4.8 7.1 1.0 HG2 B:GLU2 4.8 8.0 1.0 N B:ARG3 4.9 6.4 1.0

Magnesium binding site 3 out of 4 in the Binary Complex of 14-3-3 Sigma and A High-Affinity Non-Canonical 9-Mer Peptide Binder


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Binary Complex of 14-3-3 Sigma and A High-Affinity Non-Canonical 9-Mer Peptide Binder within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg303 b:6.8 occ:1.00 O B:HOH569 2.3 27.3 1.0 OE2 B:GLU188 2.3 20.6 1.0 HG2 B:GLU188 3.3 13.5 1.0 CD B:GLU188 3.4 16.3 1.0 CG B:GLU188 3.9 11.3 1.0 HG3 B:GLU188 4.3 13.5 1.0 OE1 B:GLU188 4.5 17.0 1.0 O B:HOH701 4.6 27.9 1.0

Magnesium binding site 4 out of 4 in the Binary Complex of 14-3-3 Sigma and A High-Affinity Non-Canonical 9-Mer Peptide Binder


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Binary Complex of 14-3-3 Sigma and A High-Affinity Non-Canonical 9-Mer Peptide Binder within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg304 b:17.4 occ:1.00 O B:HOH573 2.1 35.6 1.0 OE1 B:GLU75 2.4 32.1 1.0 CD B:GLU75 3.6 29.6 1.0 HB2 B:GLU75 3.8 49.8 1.0 CG B:GLU75 4.5 38.6 1.0 CB B:GLU75 4.5 41.5 1.0 OE2 B:GLU75 4.5 52.0 1.0 HG2 B:GLU75 4.5 46.3 1.0 HA B:GLU75 4.7 70.9 1.0 O B:GLY73 4.7 52.8 1.0

A.J.Quartararo, Z.P.Gates, B.A.Somsen, N.Hartrampf, X.Ye, A.Shimada, Y.Kajihara, C.Ottmann, B.L.Pentelute. Ultra-Large Chemical Libraries For the Discovery of High-Affinity Peptide Binders. Nat Commun V. 11 3183 2020.
ISSN: ESSN 2041-1723
PubMed: 32576815
DOI: 10.1038/S41467-020-16920-3