Magnesium in PDB 7aa2: Chaetomium Thermophilum Fad-Dependent Oxidoreductase in Complex with Abts

The structure of Chaetomium Thermophilum Fad-Dependent Oxidoreductase in Complex with Abts, PDB code: 7aa2 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)	49.34 / 1.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	93.589, 109.799, 115.982, 90, 90, 90
R / Rfree (%)	12.8 / 17.2

The structure of Chaetomium Thermophilum Fad-Dependent Oxidoreductase in Complex with Abts also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Magnesium atom in the Chaetomium Thermophilum Fad-Dependent Oxidoreductase in Complex with Abts (pdb code 7aa2). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Chaetomium Thermophilum Fad-Dependent Oxidoreductase in Complex with Abts, PDB code: 7aa2:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Chaetomium Thermophilum Fad-Dependent Oxidoreductase in Complex with Abts


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Chaetomium Thermophilum Fad-Dependent Oxidoreductase in Complex with Abts within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg709 b:18.4 occ:1.00 O B:HOH1613 2.0 19.6 1.0 O A:HOH1489 2.0 16.1 1.0 O A:HOH1092 2.1 17.7 1.0 O B:HOH1160 2.1 18.0 1.0 O B:HOH1239 2.1 17.6 1.0 O A:HOH1228 2.1 18.1 1.0 O B:HOH1277 4.1 16.6 1.0 O A:HOH1245 4.1 17.8 1.0 O B:HOH1602 4.2 32.4 1.0 O A:HOH1608 4.2 28.6 1.0 O B:PRO172 4.3 14.7 1.0 O A:PRO172 4.3 15.3 1.0 O A:HOH1529 4.4 31.1 1.0 O A:PRO173 4.4 16.0 1.0 O B:PRO173 4.4 14.6 1.0 O B:HOH1532 4.5 32.2 1.0 CG A:PRO172 4.6 18.0 0.5 CG B:PRO172 4.7 17.0 0.5 C A:PRO173 5.0 15.3 1.0 CA A:SER174 5.0 13.9 1.0 C B:PRO173 5.0 14.3 1.0

Magnesium binding site 2 out of 3 in the Chaetomium Thermophilum Fad-Dependent Oxidoreductase in Complex with Abts


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Chaetomium Thermophilum Fad-Dependent Oxidoreductase in Complex with Abts within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg710 b:37.1 occ:1.00 O A:HOH1446 2.3 36.5 1.0 O A:ASP386 2.5 17.0 1.0 O A:HOH1394 2.5 45.9 1.0 O B:HOH916 2.5 24.2 1.0 O B:HOH938 2.6 37.3 1.0 O A:HOH1418 3.3 35.6 1.0 C A:ASP386 3.6 13.3 1.0 O A:HOH1216 3.7 23.0 1.0 CA A:SER387 4.1 14.2 1.0 O A:SER387 4.2 14.8 1.0 N A:SER387 4.2 14.0 1.0 OE1 B:GLU209 4.3 24.7 1.0 O B:HOH913 4.4 18.3 1.0 OE2 B:GLU209 4.4 19.7 1.0 C A:SER387 4.6 13.4 1.0 CA A:ASP386 4.7 13.4 1.0 O A:HOH1479 4.8 45.0 1.0 CD B:GLU209 4.8 20.2 1.0 NZ A:LYS389 4.9 20.9 1.0 CB A:ASP386 5.0 15.3 1.0

Magnesium binding site 3 out of 3 in the Chaetomium Thermophilum Fad-Dependent Oxidoreductase in Complex with Abts


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Chaetomium Thermophilum Fad-Dependent Oxidoreductase in Complex with Abts within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg708 b:34.2 occ:0.50 O B:HOH939 2.1 36.1 1.0 O B:HOH1435 2.2 36.0 1.0 O B:HOH1078 2.6 25.4 1.0 OD1 B:ASN182 2.7 17.4 1.0 O B:HOH1478 2.9 41.5 1.0 O B:HOH1617 3.6 48.0 1.0 CG B:ASN182 3.7 14.0 1.0 O B:HOH1417 4.0 25.6 0.5 O B:HOH1347 4.3 26.3 1.0 O6 B:NAG703 4.3 18.4 0.6 CB B:ASN182 4.3 15.0 1.0 O B:HOH1119 4.4 22.1 1.0 CA B:ASN182 4.5 16.0 1.0 O5 B:NAG703 4.6 17.1 1.0 O B:HOH1062 4.7 32.5 1.0 ND2 B:ASN182 4.7 14.8 1.0 C1 B:NAG703 4.9 15.9 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