Magnesium in PDB 6p8t: Acinetobacter Baumannii Trna Synthetase in Complex with Compound 1

All present enzymatic activity of Acinetobacter Baumannii Trna Synthetase in Complex with Compound 1:
6.1.1.20;

The structure of Acinetobacter Baumannii Trna Synthetase in Complex with Compound 1, PDB code: 6p8t was solved by D.Kahne, V.Baidin, T.W.Owens, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.92 / 3.15
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	92.266, 172.467, 191.891, 90.00, 103.11, 90.00
R / Rfree (%)	23.6 / 25.8

The binding sites of Magnesium atom in the Acinetobacter Baumannii Trna Synthetase in Complex with Compound 1 (pdb code 6p8t). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Acinetobacter Baumannii Trna Synthetase in Complex with Compound 1, PDB code: 6p8t:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Acinetobacter Baumannii Trna Synthetase in Complex with Compound 1


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Acinetobacter Baumannii Trna Synthetase in Complex with Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg801 b:65.3 occ:1.00 OE1 A:GLU463 2.1 86.3 1.0 OE2 C:GLU255 2.3 88.0 1.0 OD2 A:ASP454 3.1 86.7 1.0 CD A:GLU463 3.2 88.2 1.0 CD C:GLU255 3.4 91.8 1.0 OE2 A:GLU463 3.7 90.6 1.0 ND2 A:ASN165 3.7 82.5 1.0 OE1 C:GLU255 3.8 88.3 1.0 CG A:ASP454 4.0 85.2 1.0 O A:ASP454 4.1 85.8 1.0 OE1 A:GLU464 4.2 82.9 1.0 CB A:ASP454 4.2 84.0 1.0 OD1 A:ASP460 4.3 83.8 1.0 CG A:GLU463 4.5 80.0 1.0 CG C:GLU255 4.6 83.7 1.0 CB A:GLU463 4.7 84.5 1.0 NH2 A:ARG452 4.8 88.0 1.0 CG A:ASN165 4.9 72.4 1.0 O A:ASP460 4.9 80.8 1.0 CB A:ASP460 4.9 84.3 1.0 CG A:ASP460 4.9 83.2 1.0 C A:ASP454 5.0 84.6 1.0 CA A:ASP460 5.0 80.2 1.0

Magnesium binding site 2 out of 3 in the Acinetobacter Baumannii Trna Synthetase in Complex with Compound 1


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Acinetobacter Baumannii Trna Synthetase in Complex with Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg801 b:54.2 occ:1.00 OE1 D:GLU255 2.3 75.8 1.0 OE2 B:GLU463 2.3 89.2 1.0 CD D:GLU255 3.2 80.7 1.0 CD B:GLU463 3.4 79.6 1.0 OE2 D:GLU255 3.5 86.5 1.0 ND2 B:ASN165 3.6 57.2 1.0 OD2 B:ASP460 3.8 87.4 1.0 OE1 B:GLU463 3.9 72.2 1.0 OD2 B:ASP454 3.9 69.4 1.0 O B:ASP454 4.0 79.8 1.0 CB B:ASP454 4.2 77.1 1.0 CG B:ASP454 4.6 73.1 1.0 CG B:GLU463 4.6 69.1 1.0 CG D:GLU255 4.6 72.9 1.0 CG B:ASP460 4.7 79.2 1.0 CB B:ASP460 4.7 75.7 1.0 CG B:ASN165 4.8 63.0 1.0 OE1 B:GLU464 4.8 72.8 1.0 CA B:ASP460 4.8 74.0 1.0 CB B:GLU463 4.9 66.8 1.0 O B:ASP460 4.9 83.6 1.0 C B:ASP454 5.0 70.8 1.0

Magnesium binding site 3 out of 3 in the Acinetobacter Baumannii Trna Synthetase in Complex with Compound 1


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Acinetobacter Baumannii Trna Synthetase in Complex with Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ E:Mg801 b:71.9 occ:1.00 O E:HOH901 2.1 80.8 1.0 OE1 E:GLU463 2.1 92.5 1.0 OE1 G:GLU255 2.7 96.1 1.0 O E:HOH902 2.8 70.9 1.0 CD E:GLU463 3.1 92.1 1.0 ND2 E:ASN165 3.1 85.0 1.0 OE2 G:GLU255 3.1 98.3 1.0 CD G:GLU255 3.2 97.0 1.0 OE2 E:GLU463 3.3 84.9 1.0 O G:HOH501 3.7 71.6 1.0 OD2 E:ASP454 4.0 83.2 1.0 OE2 E:GLU464 4.3 90.2 1.0 CG E:ASN165 4.3 84.0 1.0 CG E:GLU463 4.5 81.1 1.0 CB E:ASP454 4.6 91.9 1.0 CD1 G:TYR250 4.6 76.6 1.0 CG G:GLU255 4.7 88.2 1.0 O E:ASP454 4.8 93.8 1.0 CG E:ASP454 4.8 88.9 1.0 CB E:ASN165 4.9 81.2 1.0 CB E:GLU463 5.0 85.9 1.0

D.Kahne, V.Baidin, T.W.Owens. Escherichia Coli Trna Synthetase in Complex with Compound 3 To Be Published.