Magnesium in PDB 3wca: The Complex Structure of Tcsqs with Ligand, Fspp

All present enzymatic activity of The Complex Structure of Tcsqs with Ligand, Fspp:
2.5.1.21;

The structure of The Complex Structure of Tcsqs with Ligand, Fspp, PDB code: 3wca was solved by N.Shang, Q.Li, T.P.Ko, H.C.Chan, C.H.Huang, E.Oldfield, R.T.Guo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 2.24
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	79.129, 132.869, 141.915, 90.00, 90.00, 90.00
R / Rfree (%)	21.5 / 25.9

The binding sites of Magnesium atom in the The Complex Structure of Tcsqs with Ligand, Fspp (pdb code 3wca). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the The Complex Structure of Tcsqs with Ligand, Fspp, PDB code: 3wca:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the The Complex Structure of Tcsqs with Ligand, Fspp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of The Complex Structure of Tcsqs with Ligand, Fspp within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg502 b:68.5 occ:1.00 OE1 A:GLU74 2.7 49.1 1.0 OD1 A:ASP75 2.8 58.6 1.0 OD1 A:ASP71 2.8 51.4 1.0 OD2 A:ASP75 3.0 58.0 1.0 CG A:ASP75 3.3 56.4 1.0 CD A:GLU74 3.5 48.9 1.0 OH A:TYR163 3.6 35.6 1.0 CG A:ASP71 4.0 47.7 1.0 OE2 A:GLU74 4.1 49.2 1.0 CG A:GLU74 4.4 48.8 1.0 OD2 A:ASP71 4.6 50.0 1.0 O A:HOH772 4.6 67.7 1.0 CB A:ASP75 4.8 53.0 1.0 NH1 A:ARG222 4.9 72.6 1.0 CZ A:TYR163 4.9 33.5 1.0 O A:ASP71 5.0 38.9 1.0

Magnesium binding site 2 out of 3 in the The Complex Structure of Tcsqs with Ligand, Fspp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of The Complex Structure of Tcsqs with Ligand, Fspp within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg402 b:57.5 occ:1.00 OD1 B:ASP71 2.6 36.8 1.0 OE1 B:GLU74 2.6 44.7 1.0 O B:HOH693 3.1 51.4 1.0 CG B:ASP71 3.6 34.5 1.0 CD B:GLU74 3.8 42.1 1.0 MG B:MG403 3.8 50.4 1.0 OD2 B:ASP75 3.8 44.5 1.0 CB B:ASP75 4.0 42.0 1.0 OD2 B:ASP71 4.1 41.4 1.0 CG B:ASP75 4.2 42.7 1.0 O B:ASP71 4.2 30.1 1.0 OE2 B:GLU74 4.4 44.5 1.0 CA B:ASP75 4.4 39.1 1.0 N B:ASP75 4.5 37.5 1.0 CG B:GLU74 4.7 39.1 1.0 CB B:ASP71 4.8 34.3 1.0 CB B:GLU74 4.8 35.0 1.0

Magnesium binding site 3 out of 3 in the The Complex Structure of Tcsqs with Ligand, Fspp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of The Complex Structure of Tcsqs with Ligand, Fspp within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg403 b:50.4 occ:1.00 OD2 B:ASP71 2.6 41.4 1.0 O B:HOH693 2.7 51.4 1.0 O B:HOH603 3.3 54.5 1.0 O B:HOH525 3.5 40.5 1.0 CG B:ASP71 3.5 34.5 1.0 OD1 B:ASP71 3.7 36.8 1.0 CG B:ASP75 3.8 42.7 1.0 MG B:MG402 3.8 57.5 1.0 OD1 B:ASP75 3.8 48.7 1.0 CB B:ASP75 4.0 42.0 1.0 OD2 B:ASP75 4.2 44.5 1.0 O B:ASP71 4.7 30.1 1.0 O B:HOH524 4.7 45.5 1.0 CB B:ASP71 4.9 34.3 1.0

N.Shang, Q.Li, T.P.Ko, H.C.Chan, J.Li, Y.Zheng, C.H.Huang, F.Ren, C.C.Chen, Z.Zhu, M.Galizzi, Z.H.Li, C.A.Rodrigues-Poveda, D.Gonzalez-Pacanowska, P.Veiga-Santos, T.M.De Carvalho, W.De Souza, J.A.Urbina, A.H.Wang, R.Docampo, K.Li, Y.L.Liu, E.Oldfield, R.T.Guo. Squalene Synthase As A Target For Chagas Disease Therapeutics. Plos Pathog. V. 10 04114 2014.
ISSN: ISSN 1553-7366
PubMed: 24789335
DOI: 10.1371/JOURNAL.PPAT.1004114