Magnesium in PDB 7kd8: Ttgr C137I I141W M167L F168Y Mutant in Complex with Resveratrol

The structure of Ttgr C137I I141W M167L F168Y Mutant in Complex with Resveratrol, PDB code: 7kd8 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)	25.65 / 1.71
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	43.497, 43.587, 115.942, 97.97, 98.65, 96.76
R / Rfree (%)	19.3 / 24.1

The binding sites of Magnesium atom in the Ttgr C137I I141W M167L F168Y Mutant in Complex with Resveratrol (pdb code 7kd8). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Ttgr C137I I141W M167L F168Y Mutant in Complex with Resveratrol, PDB code: 7kd8:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Ttgr C137I I141W M167L F168Y Mutant in Complex with Resveratrol


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Ttgr C137I I141W M167L F168Y Mutant in Complex with Resveratrol within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:38.2 occ:1.00 OG1 A:THR69 2.0 35.3 1.0 O A:HOH472 2.1 40.0 1.0 O A:HOH434 2.1 34.1 1.0 OE2 A:GLU99 2.1 35.9 1.0 O A:HOH410 2.2 36.8 1.0 O A:HOH401 2.3 36.5 1.0 CB A:THR69 3.1 38.9 1.0 CD A:GLU99 3.1 35.5 1.0 OE1 A:GLU99 3.5 33.9 1.0 OG1 A:THR106 4.0 30.3 1.0 N A:THR69 4.0 39.9 1.0 CG2 A:THR69 4.1 40.3 1.0 CA A:THR69 4.2 37.1 1.0 O A:HOH473 4.2 37.4 1.0 O A:LEU66 4.2 35.7 1.0 O A:SER65 4.3 34.5 1.0 CG A:GLU99 4.4 31.8 1.0 O A:HOH403 4.5 45.6 1.0 C A:LEU66 4.9 36.8 1.0 CA A:LEU66 4.9 30.4 1.0 OD2 A:ASP103 5.0 41.3 1.0

Magnesium binding site 2 out of 4 in the Ttgr C137I I141W M167L F168Y Mutant in Complex with Resveratrol


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Ttgr C137I I141W M167L F168Y Mutant in Complex with Resveratrol within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg302 b:40.5 occ:1.00 O B:HOH402 2.0 40.2 1.0 O B:HOH436 2.1 34.6 1.0 OE2 B:GLU99 2.1 36.9 1.0 O B:HOH406 2.1 37.5 1.0 O B:HOH458 2.2 39.7 1.0 OG1 B:THR69 2.2 39.8 1.0 CD B:GLU99 3.1 36.9 1.0 CB B:THR69 3.3 40.5 1.0 OE1 B:GLU99 3.5 31.9 1.0 O B:LEU66 3.9 35.5 1.0 OG1 B:THR106 4.0 29.1 1.0 O B:SER65 4.2 31.0 1.0 N B:THR69 4.2 39.6 1.0 CG2 B:THR69 4.2 42.0 1.0 O B:HOH453 4.2 34.0 1.0 CA B:THR69 4.3 42.2 1.0 CG B:GLU99 4.4 33.1 1.0 C B:LEU66 4.5 35.7 1.0 CA B:LEU66 4.7 32.1 1.0 O B:HOH410 4.8 44.4 1.0 NE2 B:HIS70 4.9 47.5 1.0

Magnesium binding site 3 out of 4 in the Ttgr C137I I141W M167L F168Y Mutant in Complex with Resveratrol


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Ttgr C137I I141W M167L F168Y Mutant in Complex with Resveratrol within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg302 b:40.6 occ:1.00 O D:HOH409 2.0 36.4 1.0 O D:HOH401 2.1 40.1 1.0 O D:HOH416 2.1 33.8 1.0 OG1 D:THR69 2.1 45.7 1.0 O D:HOH461 2.2 38.7 1.0 OE2 D:GLU99 2.3 38.9 1.0 CB D:THR69 3.2 47.3 1.0 CD D:GLU99 3.2 44.8 1.0 OE1 D:GLU99 3.6 36.5 1.0 O D:HOH418 3.8 38.8 1.0 O D:LEU66 3.8 38.9 1.0 N D:THR69 4.0 37.4 1.0 O D:SER65 4.0 35.6 1.0 OG1 D:THR106 4.1 33.9 1.0 O D:HOH441 4.1 36.8 1.0 CG2 D:THR69 4.2 39.6 1.0 CA D:THR69 4.2 44.9 1.0 C D:LEU66 4.5 38.4 1.0 CG D:GLU99 4.6 34.6 1.0 CA D:LEU66 4.6 34.8 1.0

Magnesium binding site 4 out of 4 in the Ttgr C137I I141W M167L F168Y Mutant in Complex with Resveratrol


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Ttgr C137I I141W M167L F168Y Mutant in Complex with Resveratrol within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg302 b:40.4 occ:1.00 OG1 C:THR69 2.1 38.0 1.0 O C:HOH412 2.1 36.5 1.0 O C:HOH404 2.1 41.4 1.0 OE2 C:GLU99 2.2 34.5 1.0 O C:HOH402 2.2 37.1 1.0 O C:HOH442 2.2 40.3 1.0 CB C:THR69 3.1 42.7 1.0 CD C:GLU99 3.2 32.8 1.0 OE1 C:GLU99 3.5 31.0 1.0 O C:HOH408 3.6 40.1 1.0 N C:THR69 3.9 41.1 1.0 OG1 C:THR106 4.0 33.6 1.0 O C:LEU66 4.1 39.3 1.0 CG2 C:THR69 4.1 38.4 1.0 CA C:THR69 4.1 37.3 1.0 O C:SER65 4.1 33.2 1.0 O C:HOH436 4.4 38.5 1.0 CG C:GLU99 4.5 38.8 1.0 C C:LEU66 4.6 31.8 1.0 CA C:LEU66 4.7 27.9 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