Magnesium in PDB 2ofx: Crystal Structure of the Apsk Domain of Human PAPSS1 in Complex with Adpmg and Paps

All present enzymatic activity of Crystal Structure of the Apsk Domain of Human PAPSS1 in Complex with Adpmg and Paps:
2.7.1.25;

The structure of Crystal Structure of the Apsk Domain of Human PAPSS1 in Complex with Adpmg and Paps, PDB code: 2ofx was solved by N.Sekulic, A.Lavie, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	51.400, 63.320, 61.690, 90.00, 114.38, 90.00
R / Rfree (%)	18.7 / 23.6

The binding sites of Magnesium atom in the Crystal Structure of the Apsk Domain of Human PAPSS1 in Complex with Adpmg and Paps (pdb code 2ofx). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of the Apsk Domain of Human PAPSS1 in Complex with Adpmg and Paps, PDB code: 2ofx:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of the Apsk Domain of Human PAPSS1 in Complex with Adpmg and Paps


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of the Apsk Domain of Human PAPSS1 in Complex with Adpmg and Paps within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:17.5 occ:1.00 O3P A:PPS1100 1.9 6.6 0.5 OG1 A:THR66 2.0 8.9 1.0 O2B A:ADP1300 2.0 8.0 1.0 O A:HOH1358 2.1 13.1 1.0 O A:HOH1327 2.1 10.0 1.0 O A:HOH1363 2.2 17.7 1.0 PB A:ADP1300 3.2 10.8 1.0 CB A:THR66 3.2 7.1 1.0 O3B A:ADP1300 3.4 12.7 1.0 P1 A:PPS1100 3.4 9.6 0.5 N A:THR66 3.7 6.8 1.0 OD2 A:ASP87 3.8 12.2 1.0 O A:HOH1329 3.9 14.2 1.0 OD2 A:ASP89 4.0 17.3 1.0 O2A A:ADP1300 4.0 12.9 1.0 CA A:THR66 4.0 7.2 1.0 NZ A:LYS171 4.0 21.2 1.0 O3' A:PPS1100 4.1 11.4 1.0 O2P A:PPS1100 4.1 6.4 0.5 O3A A:ADP1300 4.2 10.6 1.0 O1B A:ADP1300 4.3 11.0 1.0 CG2 A:THR66 4.3 8.4 1.0 O1P A:PPS1100 4.3 5.3 0.5 OD1 A:ASP87 4.4 13.0 1.0 CG A:ASP87 4.5 10.6 1.0 PA A:ADP1300 4.5 12.7 1.0 CE A:LYS65 4.6 9.2 1.0 CB A:LYS65 4.7 6.0 1.0 CG B:GLN31 4.7 16.6 1.0 OE1 B:GLN31 4.8 18.7 1.0 CE A:LYS171 4.8 22.2 1.0 CD B:GLN31 4.8 18.0 1.0 C A:LYS65 4.8 7.0 1.0 NZ A:LYS65 4.8 7.1 1.0 O1A A:ADP1300 4.9 11.8 1.0 O A:SER130 5.0 8.6 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of the Apsk Domain of Human PAPSS1 in Complex with Adpmg and Paps


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of the Apsk Domain of Human PAPSS1 in Complex with Adpmg and Paps within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg302 b:21.1 occ:1.00 O3P B:PPS1200 2.0 8.0 0.5 O B:HOH1460 2.1 11.6 1.0 O2B B:ADP1400 2.1 7.2 1.0 O B:HOH1410 2.1 12.0 1.0 O B:HOH1438 2.1 17.9 1.0 OG1 B:THR66 2.1 7.8 1.0 PB B:ADP1400 3.2 8.1 1.0 CB B:THR66 3.3 8.1 1.0 P1 B:PPS1200 3.4 8.4 0.5 O3B B:ADP1400 3.5 11.5 1.0 OD2 B:ASP87 3.7 12.0 1.0 OD2 B:ASP89 3.9 17.0 1.0 O B:HOH1459 3.9 8.0 1.0 N B:THR66 3.9 7.6 1.0 NZ B:LYS171 4.0 17.1 1.0 O2P B:PPS1200 4.1 6.8 0.5 O2A B:ADP1400 4.1 10.0 1.0 O3' B:PPS1200 4.1 9.7 1.0 OD1 B:ASP87 4.2 12.0 1.0 CA B:THR66 4.2 7.5 1.0 O1B B:ADP1400 4.3 7.7 1.0 O3A B:ADP1400 4.3 9.3 1.0 CG B:ASP87 4.4 11.1 1.0 O1P B:PPS1200 4.4 3.9 0.5 OE1 A:GLN31 4.4 21.8 1.0 CG2 B:THR66 4.4 7.5 1.0 CD A:GLN31 4.5 20.9 1.0 PA B:ADP1400 4.6 11.1 1.0 CE B:LYS65 4.7 9.2 1.0 CG A:GLN31 4.7 17.1 1.0 CE B:LYS171 4.8 20.8 1.0 CB B:LYS65 4.8 7.9 1.0 O B:HOH1458 4.8 23.4 1.0 NZ B:LYS65 4.9 9.9 1.0 O1A B:ADP1400 5.0 10.2 1.0 C B:LYS65 5.0 7.1 1.0 O B:SER130 5.0 6.7 1.0 CG B:ASP89 5.0 13.0 1.0

N.Sekulic, K.Dietrich, I.Paarmann, S.Ort, M.Konrad, A.Lavie. Elucidation of the Active Conformation of the Aps-Kinase Domain of Human Paps Synthetase 1. J.Mol.Biol. V. 367 488 2007.
ISSN: ISSN 0022-2836
PubMed: 17276460
DOI: 10.1016/J.JMB.2007.01.025