Magnesium in PDB 7k1c: Ttgr in Complex with Resveratrol

The structure of Ttgr in Complex with Resveratrol, PDB code: 7k1c 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)	28.63 / 1.90
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	57.73, 64.5, 223.22, 90, 90, 90
R / Rfree (%)	18.3 / 22.5

The binding sites of Magnesium atom in the Ttgr in Complex with Resveratrol (pdb code 7k1c). 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 in Complex with Resveratrol, PDB code: 7k1c:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Ttgr 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 in Complex with Resveratrol within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:40.6 occ:1.00 O A:HOH404 2.1 39.1 1.0 O A:HOH402 2.1 35.7 1.0 O A:HOH446 2.2 36.2 1.0 OE2 A:GLU99 2.2 36.0 1.0 O A:HOH418 2.2 33.3 1.0 OG1 A:THR69 2.2 57.2 1.0 HB A:THR69 3.0 61.9 1.0 CD A:GLU99 3.1 35.6 1.0 CB A:THR69 3.2 51.6 1.0 H A:THR69 3.3 50.9 1.0 OE1 A:GLU99 3.4 32.1 1.0 HA A:LEU66 3.8 47.8 1.0 N A:THR69 4.0 42.5 1.0 HG21 A:THR69 4.0 60.4 1.0 OG1 A:THR106 4.1 29.7 1.0 O A:LEU66 4.1 40.1 1.0 HG1 A:THR106 4.2 35.6 1.0 O A:SER65 4.2 43.3 1.0 CA A:THR69 4.2 41.9 1.0 CG2 A:THR69 4.2 50.4 1.0 O A:HOH409 4.2 43.6 1.0 O A:HOH421 4.3 38.5 1.0 CG A:GLU99 4.5 33.7 1.0 O A:HOH427 4.5 40.9 1.0 HB2 A:GLU68 4.5 61.9 1.0 HG3 A:GLU99 4.6 40.4 1.0 HA A:THR69 4.6 50.2 1.0 CA A:LEU66 4.7 39.8 1.0 C A:LEU66 4.7 41.8 1.0 HG23 A:THR69 4.8 60.4 1.0 HD23 A:LEU66 4.8 47.4 1.0 HG2 A:GLU99 4.8 40.4 1.0 H A:GLU68 4.9 57.0 1.0 HG22 A:THR69 4.9 60.4 1.0 OD2 A:ASP103 5.0 34.8 1.0

Magnesium binding site 2 out of 2 in the Ttgr 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 in Complex with Resveratrol within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg302 b:41.1 occ:1.00 O B:HOH407 1.9 36.0 1.0 O B:HOH440 2.1 39.4 1.0 O B:HOH402 2.1 37.6 1.0 O B:HOH457 2.1 35.5 1.0 OG1 B:THR69 2.1 39.4 1.0 OE2 B:GLU99 2.1 40.4 1.0 HB B:THR69 3.0 58.7 1.0 CD B:GLU99 3.1 37.7 1.0 CB B:THR69 3.1 49.0 1.0 H B:THR69 3.3 56.6 1.0 OE1 B:GLU99 3.3 36.7 1.0 HA B:LEU66 3.9 49.2 1.0 O B:HOH403 4.0 52.5 1.0 N B:THR69 4.0 47.2 1.0 HG21 B:THR69 4.0 54.1 1.0 OG1 B:THR106 4.1 35.7 1.0 O B:SER65 4.1 40.8 1.0 HG1 B:THR106 4.1 42.8 1.0 CA B:THR69 4.2 51.1 1.0 CG2 B:THR69 4.2 45.1 1.0 O B:HOH434 4.2 42.4 1.0 O B:LEU66 4.3 44.7 1.0 HB2 B:GLU68 4.4 67.0 1.0 CG B:GLU99 4.4 33.0 1.0 HG3 B:GLU99 4.5 39.5 1.0 HA B:THR69 4.6 61.3 1.0 HG23 B:THR69 4.7 54.1 1.0 CA B:LEU66 4.7 41.0 1.0 C B:LEU66 4.7 42.4 1.0 O B:HOH429 4.7 48.4 1.0 HG2 B:GLU99 4.8 39.5 1.0 HG22 B:THR69 4.9 54.1 1.0 HD23 B:LEU66 4.9 45.9 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