Magnesium in PDB 7k1a: Ttgr Quadruple Mutant (C137I I141W M167L F168Y)

The structure of Ttgr Quadruple Mutant (C137I I141W M167L F168Y), PDB code: 7k1a was solved by C.A.Bingman, K.K.Nishikawa, R.W.Smith, S.Raman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.14 / 1.75
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	57.92, 64.28, 223.87, 90, 90, 90
R / Rfree (%)	19.7 / 24

The binding sites of Magnesium atom in the Ttgr Quadruple Mutant (C137I I141W M167L F168Y) (pdb code 7k1a). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Ttgr Quadruple Mutant (C137I I141W M167L F168Y), PDB code: 7k1a:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Ttgr Quadruple Mutant (C137I I141W M167L F168Y)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Ttgr Quadruple Mutant (C137I I141W M167L F168Y) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:35.0 occ:1.00 O A:HOH414 2.1 31.8 1.0 OG1 A:THR70 2.1 37.0 1.0 O A:HOH491 2.1 34.5 1.0 OE2 A:GLU100 2.2 35.6 1.0 O A:HOH434 2.2 33.0 1.0 O A:HOH401 2.2 35.4 1.0 HB A:THR70 3.0 49.1 1.0 CB A:THR70 3.1 41.1 1.0 CD A:GLU100 3.2 32.2 1.0 H A:THR70 3.2 39.3 1.0 OE1 A:GLU100 3.6 31.9 1.0 O A:HOH449 3.7 36.0 1.0 N A:THR70 3.9 33.0 1.0 HG21 A:THR70 4.0 44.0 1.0 OG1 A:THR107 4.1 31.5 1.0 O A:HOH410 4.1 42.6 1.0 HA A:LEU67 4.1 43.7 1.0 CA A:THR70 4.1 36.2 1.0 HG1 A:THR107 4.2 37.6 1.0 O A:SER66 4.2 39.2 1.0 O A:HOH411 4.2 49.3 1.0 CG2 A:THR70 4.2 36.9 1.0 O A:HOH484 4.3 39.0 1.0 O A:LEU67 4.3 40.1 1.0 HB2 A:GLU69 4.4 50.8 1.0 CG A:GLU100 4.5 33.4 1.0 HA A:THR70 4.6 43.2 1.0 O A:HOH424 4.6 34.9 1.0 HG3 A:GLU100 4.6 39.9 1.0 HG23 A:THR70 4.7 44.0 1.0 HG2 A:GLU100 4.9 39.9 1.0 C A:LEU67 4.9 36.9 1.0 H A:GLU69 4.9 55.5 1.0 HG22 A:THR70 4.9 44.0 1.0 CA A:LEU67 4.9 36.6 1.0 OD2 A:ASP104 5.0 33.0 1.0

Magnesium binding site 2 out of 2 in the Ttgr Quadruple Mutant (C137I I141W M167L F168Y)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Ttgr Quadruple Mutant (C137I I141W M167L F168Y) within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg301 b:36.8 occ:1.00 O B:HOH410 2.0 31.6 1.0 O B:HOH474 2.0 34.9 1.0 O B:HOH439 2.0 34.9 1.0 O B:HOH456 2.1 36.5 1.0 OE2 B:GLU100 2.2 33.8 1.0 OG1 B:THR70 2.2 37.0 1.0 HB B:THR70 3.1 52.6 1.0 CD B:GLU100 3.1 37.6 1.0 CB B:THR70 3.2 44.0 1.0 H B:THR70 3.4 49.7 1.0 OE1 B:GLU100 3.4 35.7 1.0 O B:HOH416 3.7 33.5 1.0 OG1 B:THR107 4.0 35.3 1.0 O B:HOH485 4.0 34.3 1.0 HG21 B:THR70 4.0 45.7 1.0 HA B:LEU67 4.0 42.4 1.0 N B:THR70 4.1 41.6 1.0 O B:LEU67 4.1 47.1 1.0 HG1 B:THR107 4.1 42.2 1.0 O B:HOH431 4.1 50.6 1.0 O B:SER66 4.2 43.1 1.0 CG2 B:THR70 4.2 38.3 1.0 CA B:THR70 4.3 37.6 1.0 CG B:GLU100 4.5 34.6 1.0 O B:HOH413 4.6 38.5 1.0 HB2 B:GLU69 4.6 62.7 1.0 HG3 B:GLU100 4.6 41.3 1.0 HA B:THR70 4.7 44.8 1.0 C B:LEU67 4.7 37.0 1.0 HG2 B:GLU100 4.7 41.3 1.0 HG23 B:THR70 4.7 45.7 1.0 CA B:LEU67 4.8 35.5 1.0 OD2 B:ASP104 4.8 31.9 1.0 HG22 B:THR70 4.9 45.7 1.0 HH21 B:ARG106 4.9 72.7 1.0 HD23 B:LEU67 4.9 44.3 1.0

K.K.Nishikawa, N.Hoppe, R.Smith, C.Bingman, S.Raman. Epistasis Shapes the Fitness Landscape of An Allosteric Specificity Switch. Nat Commun V. 12 5562 2021.
ISSN: ESSN 2041-1723
PubMed: 34548494
DOI: 10.1038/S41467-021-25826-7