Magnesium in PDB 8v90: Ttgr Variant 3A7 with Naltrexone

The structure of Ttgr Variant 3A7 with Naltrexone, PDB code: 8v90 was solved by J.F.Acheson, D.Lee, S.Ramen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.60 / 2.08
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	43.1, 43.169, 115.826, 99.07, 97.02, 95.97
R / Rfree (%)	20.1 / 24.9

The binding sites of Magnesium atom in the Ttgr Variant 3A7 with Naltrexone (pdb code 8v90). 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 Variant 3A7 with Naltrexone, PDB code: 8v90:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Ttgr Variant 3A7 with Naltrexone


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Ttgr Variant 3A7 with Naltrexone within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:47.1 occ:1.00 O A:HOH416 1.9 42.0 1.0 OE2 A:GLU99 2.0 42.5 1.0 O A:HOH410 2.1 49.0 1.0 OG1 A:THR69 2.1 41.1 1.0 O A:HOH424 2.2 45.6 1.0 CD A:GLU99 3.1 45.3 1.0 HB A:THR69 3.1 55.1 1.0 CB A:THR69 3.2 45.8 1.0 H A:THR69 3.2 64.4 1.0 OE1 A:GLU99 3.4 36.7 1.0 HA A:LEU66 3.8 59.7 1.0 OG1 A:THR106 3.8 35.5 1.0 HG1 A:THR106 3.9 42.7 1.0 N A:THR69 4.0 53.6 1.0 HG21 A:THR69 4.0 66.9 1.0 O A:SER65 4.1 52.0 1.0 O A:HOH445 4.1 41.9 1.0 CA A:THR69 4.2 54.7 1.0 CG2 A:THR69 4.2 55.6 1.0 O A:LEU66 4.3 49.8 1.0 O A:HOH407 4.3 58.6 1.0 CG A:GLU99 4.4 40.7 1.0 HB2 A:GLU68 4.5 90.8 1.0 HG3 A:GLU99 4.5 48.9 1.0 H A:GLU68 4.6 86.8 1.0 HG23 A:THR69 4.6 66.9 1.0 HA A:THR69 4.6 65.8 1.0 CA A:LEU66 4.6 49.6 1.0 HG2 A:GLU99 4.7 48.9 1.0 O A:HOH436 4.7 50.1 1.0 HD23 A:LEU66 4.7 48.3 1.0 HE2 A:HIS70 4.7 53.9 1.0 C A:LEU66 4.8 49.9 1.0 HG22 A:THR69 4.9 66.9 1.0 OD2 A:ASP103 5.0 48.1 1.0

Magnesium binding site 2 out of 4 in the Ttgr Variant 3A7 with Naltrexone


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Ttgr Variant 3A7 with Naltrexone within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg303 b:60.7 occ:1.00 HG1 B:THR69 1.6 90.4 1.0 OG1 B:THR69 2.1 75.2 1.0 OE2 B:GLU99 2.1 44.0 1.0 O B:HOH430 2.1 47.9 1.0 O B:HOH407 2.2 56.6 1.0 O B:HOH417 2.3 48.1 1.0 CD B:GLU99 3.0 55.6 1.0 HB B:THR69 3.2 68.3 1.0 CB B:THR69 3.2 56.8 1.0 HG1 B:THR106 3.2 49.4 1.0 O B:HOH405 3.2 47.5 1.0 OE1 B:GLU99 3.4 47.0 1.0 H B:THR69 3.5 78.7 1.0 OG1 B:THR106 3.6 41.1 1.0 HG21 B:THR69 3.8 78.1 1.0 HA B:LEU66 3.9 78.6 1.0 CG2 B:THR69 4.0 65.0 1.0 O B:SER65 4.1 58.4 1.0 N B:THR69 4.2 65.5 1.0 CA B:THR69 4.3 66.8 1.0 CG B:GLU99 4.3 45.3 1.0 O B:HOH416 4.3 40.0 1.0 HG23 B:THR69 4.4 78.1 1.0 HG3 B:GLU99 4.4 54.5 1.0 OD2 B:ASP103 4.5 42.5 1.0 O B:LEU66 4.6 69.1 1.0 HG2 B:GLU99 4.6 54.5 1.0 HA B:THR69 4.7 80.3 1.0 HD23 B:LEU66 4.7 65.4 1.0 CA B:LEU66 4.8 65.4 1.0 HD22 B:LEU66 4.8 65.4 1.0 HG22 B:THR69 4.8 78.1 1.0 C B:LEU66 4.9 66.8 1.0

Magnesium binding site 3 out of 4 in the Ttgr Variant 3A7 with Naltrexone


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Ttgr Variant 3A7 with Naltrexone within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg302 b:40.6 occ:1.00 O C:HOH424 1.8 45.0 1.0 O C:HOH420 2.0 37.5 1.0 O C:HOH410 2.0 42.4 1.0 OG1 C:THR69 2.1 35.4 1.0 OE2 C:GLU99 2.1 41.3 1.0 HB C:THR69 3.0 47.7 1.0 CB C:THR69 3.1 39.6 1.0 CD C:GLU99 3.1 47.4 1.0 H C:THR69 3.2 50.3 1.0 OE1 C:GLU99 3.6 38.2 1.0 N C:THR69 3.9 41.8 1.0 HA C:LEU66 3.9 54.0 1.0 HG21 C:THR69 3.9 69.7 1.0 OG1 C:THR106 4.0 39.0 1.0 HG1 C:THR106 4.0 46.9 1.0 CA C:THR69 4.1 45.3 1.0 CG2 C:THR69 4.1 58.0 1.0 O C:SER65 4.1 53.4 1.0 O C:LEU66 4.2 46.7 1.0 CG C:GLU99 4.4 41.6 1.0 HG3 C:GLU99 4.5 50.1 1.0 HA C:THR69 4.5 54.4 1.0 HB2 C:GLU68 4.5 72.0 1.0 HG23 C:THR69 4.6 69.7 1.0 HG2 C:GLU99 4.7 50.1 1.0 CA C:LEU66 4.7 44.9 1.0 C C:LEU66 4.7 44.5 1.0 H C:GLU68 4.8 64.9 1.0 HG22 C:THR69 4.8 69.7 1.0 HD23 C:LEU66 5.0 59.6 1.0 OD2 C:ASP103 5.0 46.3 1.0

Magnesium binding site 4 out of 4 in the Ttgr Variant 3A7 with Naltrexone


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Ttgr Variant 3A7 with Naltrexone within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg302 b:69.1 occ:1.00 HB D:THR69 2.1 76.3 1.0 OE2 D:GLU99 2.1 48.1 1.0 HG1 D:THR69 2.1 109.2 1.0 OG1 D:THR69 2.1 90.9 1.0 O D:HOH422 2.5 56.0 1.0 HH21 D:ARG105 2.5 75.4 1.0 CB D:THR69 2.5 63.5 1.0 HH22 D:ARG105 2.6 75.4 1.0 O D:HOH410 2.8 40.9 1.0 NH2 D:ARG105 2.8 62.7 1.0 HG21 D:THR69 3.3 82.9 1.0 CD D:GLU99 3.3 51.0 1.0 H D:THR69 3.4 95.7 1.0 CG2 D:THR69 3.5 69.0 1.0 CA D:THR69 3.7 86.4 1.0 N D:THR69 3.8 79.7 1.0 OE1 D:GLU99 3.9 47.7 1.0 HG22 D:THR69 4.0 82.9 1.0 HA D:THR69 4.0 103.8 1.0 CZ D:ARG105 4.1 76.5 1.0 HG23 D:THR69 4.2 82.9 1.0 HG3 D:GLU99 4.3 54.1 1.0 HG1 D:THR106 4.3 52.9 1.0 CG D:GLU99 4.4 45.0 1.0 OG1 D:THR106 4.5 44.0 1.0 OD2 D:ASP103 4.6 40.8 1.0 O D:HOH414 4.6 53.7 1.0 HE D:ARG105 4.6 111.0 1.0 O D:SER65 4.7 80.5 1.0 HB3 D:GLU68 4.8 121.5 1.0 HG2 D:GLU99 4.8 54.1 1.0 HH12 D:ARG105 4.8 58.2 1.0 NE D:ARG105 4.9 92.4 1.0 C D:THR69 4.9 84.3 1.0 C D:GLU68 4.9 85.3 1.0 NH1 D:ARG105 5.0 48.4 1.0 O D:LEU66 5.0 98.8 1.0

J.F.Acheson, D.Lee, S.Ramen. Ttgr Variant 3A7 with Naltrexone To Be Published.