Magnesium in PDB 6ze5: Fad-Dependent Oxidoreductase From Chaetomium Thermophilum in Complex with Fragment 2-(1H-Indol-3-Yl)-N-[(1-Methyl-1H-Pyrrol-2-Yl) Methyl]Ethanamine

The structure of Fad-Dependent Oxidoreductase From Chaetomium Thermophilum in Complex with Fragment 2-(1H-Indol-3-Yl)-N-[(1-Methyl-1H-Pyrrol-2-Yl) Methyl]Ethanamine, PDB code: 6ze5 was solved by L.Svecova, T.Skalova, P.Kolenko, T.Koval, L.H.Oestergaard, J.Dohnalek, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.40 / 1.82
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	46.996, 117.013, 109.904, 90, 90.69, 90
R / Rfree (%)	16.7 / 20.5

The binding sites of Magnesium atom in the Fad-Dependent Oxidoreductase From Chaetomium Thermophilum in Complex with Fragment 2-(1H-Indol-3-Yl)-N-[(1-Methyl-1H-Pyrrol-2-Yl) Methyl]Ethanamine (pdb code 6ze5). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Fad-Dependent Oxidoreductase From Chaetomium Thermophilum in Complex with Fragment 2-(1H-Indol-3-Yl)-N-[(1-Methyl-1H-Pyrrol-2-Yl) Methyl]Ethanamine, PDB code: 6ze5:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Fad-Dependent Oxidoreductase From Chaetomium Thermophilum in Complex with Fragment 2-(1H-Indol-3-Yl)-N-[(1-Methyl-1H-Pyrrol-2-Yl) Methyl]Ethanamine


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Fad-Dependent Oxidoreductase From Chaetomium Thermophilum in Complex with Fragment 2-(1H-Indol-3-Yl)-N-[(1-Methyl-1H-Pyrrol-2-Yl) Methyl]Ethanamine within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg709 b:43.9 occ:1.00 O B:HOH1077 2.3 37.5 1.0 O B:HOH869 2.5 32.1 1.0 O A:HOH1345 2.7 40.7 1.0 O A:ASP386 2.8 24.7 1.0 O A:HOH1354 3.1 38.5 1.0 O A:HOH1372 3.2 39.6 1.0 C A:ASP386 3.8 25.5 1.0 CA A:SER387 4.0 23.6 1.0 OE1 B:GLU209 4.1 30.7 1.0 OE2 B:GLU209 4.1 29.2 1.0 O A:HOH1124 4.1 24.8 1.0 O A:SER387 4.2 21.4 1.0 N A:SER387 4.3 21.1 1.0 O B:HOH997 4.5 24.3 1.0 CD B:GLU209 4.5 27.9 1.0 O B:HOH1384 4.6 36.2 1.0 C A:SER387 4.6 23.7 1.0 O A:HOH1370 4.7 41.4 1.0 O B:HOH858 4.9 31.1 1.0 O A:HOH887 4.9 37.6 1.0 CA A:ASP386 4.9 23.0 1.0

Magnesium binding site 2 out of 2 in the Fad-Dependent Oxidoreductase From Chaetomium Thermophilum in Complex with Fragment 2-(1H-Indol-3-Yl)-N-[(1-Methyl-1H-Pyrrol-2-Yl) Methyl]Ethanamine


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Fad-Dependent Oxidoreductase From Chaetomium Thermophilum in Complex with Fragment 2-(1H-Indol-3-Yl)-N-[(1-Methyl-1H-Pyrrol-2-Yl) Methyl]Ethanamine within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg710 b:33.5 occ:1.00 O A:HOH1330 2.0 21.1 1.0 O B:HOH1028 2.2 31.0 1.0 O A:HOH1170 2.2 23.2 1.0 O A:HOH974 2.2 28.3 1.0 O A:HOH1448 2.3 29.3 1.0 O B:HOH1052 2.4 22.2 1.0 O B:HOH1117 3.9 24.4 1.0 O A:HOH970 3.9 23.8 1.0 O B:HOH1404 4.1 39.2 1.0 O A:PRO172 4.2 21.0 1.0 O A:PRO173 4.2 23.3 1.0 O B:PRO173 4.4 18.7 1.0 O A:HOH1437 4.4 31.1 1.0 O B:PRO172 4.4 23.4 1.0 CA A:SER174 4.6 22.1 1.0 C A:PRO173 4.7 22.1 1.0 CA B:SER174 4.7 23.9 1.0 C B:PRO173 4.8 19.8 1.0 N A:SER174 4.9 20.8 1.0 O A:HOH1415 4.9 35.7 1.0 CG B:PRO172 4.9 22.1 0.5 CD B:PRO175 5.0 19.8 1.0 CD A:PRO175 5.0 23.3 1.0

L.Svecova, L.H.Ostergaard, T.Skalova, K.M.Schnorr, T.Koval', P.Kolenko, J.Stransky, D.Sedlak, J.Duskova, M.Trundova, J.Hasek, J.Dohnalek. Crystallographic Fragment Screening-Based Study of A Novel Fad-Dependent Oxidoreductase From Chaetomium Thermophilum Acta Crystallogr.,Sect.D 2021.
ISSN: ESSN 1399-0047
DOI: 10.1107/S2059798321003533