Magnesium in PDB 5fem: Saccharomyces Cerevisiae Acetohydroxyacid Synthase in Complex with Bensulfuron Methyl

All present enzymatic activity of Saccharomyces Cerevisiae Acetohydroxyacid Synthase in Complex with Bensulfuron Methyl:
2.2.1.6;

The structure of Saccharomyces Cerevisiae Acetohydroxyacid Synthase in Complex with Bensulfuron Methyl, PDB code: 5fem was solved by L.W.Guddat, T.Lonhienne, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.91 / 2.17
Space group	P 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	154.673, 154.673, 178.385, 90.00, 90.00, 90.00
R / Rfree (%)	15 / 17.3

The binding sites of Magnesium atom in the Saccharomyces Cerevisiae Acetohydroxyacid Synthase in Complex with Bensulfuron Methyl (pdb code 5fem). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Saccharomyces Cerevisiae Acetohydroxyacid Synthase in Complex with Bensulfuron Methyl, PDB code: 5fem:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Saccharomyces Cerevisiae Acetohydroxyacid Synthase in Complex with Bensulfuron Methyl


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Saccharomyces Cerevisiae Acetohydroxyacid Synthase in Complex with Bensulfuron Methyl within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg701 b:17.9 occ:1.00 O1B A:TPP705 2.0 19.2 1.0 O1A A:TPP705 2.0 18.6 1.0 OD1 A:ASP550 2.1 17.9 1.0 OD1 A:ASN577 2.2 19.4 1.0 O A:GLU579 2.2 19.1 1.0 O A:HOH867 2.2 17.7 1.0 PB A:TPP705 3.1 17.9 1.0 PA A:TPP705 3.1 18.3 1.0 CG A:ASN577 3.1 22.1 1.0 CG A:ASP550 3.2 21.7 1.0 C A:GLU579 3.4 24.6 1.0 O3A A:TPP705 3.4 25.4 1.0 ND2 A:ASN577 3.5 18.2 1.0 O2B A:TPP705 3.8 18.2 1.0 OD2 A:ASP550 3.8 19.7 1.0 O7 A:TPP705 3.8 21.3 1.0 N A:ASP550 3.9 20.1 1.0 N A:GLY581 3.9 18.3 1.0 N A:GLU579 4.0 21.4 1.0 N A:ALA551 4.3 20.2 1.0 CA A:GLU579 4.3 25.3 1.0 O3B A:TPP705 4.3 16.5 1.0 N A:GLN580 4.3 20.6 1.0 O2A A:TPP705 4.3 19.1 1.0 CG A:GLU579 4.4 28.4 1.0 N A:ASN577 4.4 22.4 1.0 O A:LEU575 4.4 21.7 1.0 CA A:GLN580 4.4 22.1 1.0 CB A:ASP550 4.4 14.6 1.0 CB A:ASN577 4.5 17.1 1.0 CA A:ASP550 4.6 19.1 1.0 CA A:GLY549 4.6 15.1 1.0 C A:GLY549 4.6 21.5 1.0 C A:GLN580 4.7 22.1 1.0 CA A:GLY581 4.7 21.6 1.0 N A:GLU578 4.8 20.8 1.0 CA A:ASN577 4.8 24.6 1.0 C A:ASN577 4.9 23.6 1.0 CB A:GLU579 5.0 19.2 1.0 CB A:ALA551 5.0 14.1 1.0 C A:ASP550 5.0 23.4 1.0

Magnesium binding site 2 out of 4 in the Saccharomyces Cerevisiae Acetohydroxyacid Synthase in Complex with Bensulfuron Methyl


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Saccharomyces Cerevisiae Acetohydroxyacid Synthase in Complex with Bensulfuron Methyl within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg704 b:12.2 occ:1.00 O A:TRP508 2.6 24.9 1.0 O A:GLN506 2.7 21.6 1.0 OE1 A:GLN343 2.7 19.9 1.0 O A:HOH845 2.7 22.8 1.0 OD2 A:ASP350 2.8 26.7 1.0 O A:HOH1091 2.9 60.3 1.0 CD A:GLN343 3.6 23.0 1.0 C A:GLN506 3.7 22.9 1.0 CG A:ASP350 3.7 27.7 1.0 NE2 A:GLN343 3.8 17.9 1.0 C A:TRP508 3.8 22.6 1.0 OD1 A:ASP350 3.9 23.3 1.0 O A:ALA505 4.0 17.2 1.0 CD1 A:TRP510 4.3 21.1 1.0 CA A:THR509 4.4 19.5 1.0 CA A:GLN506 4.5 18.7 1.0 N A:THR509 4.5 21.1 1.0 N A:TRP508 4.5 19.6 1.0 N A:HIS507 4.5 20.4 1.0 C A:HIS507 4.6 25.0 1.0 CA A:HIS507 4.7 22.5 1.0 CE2 A:TYR460 4.7 20.5 1.0 N A:TRP510 4.8 18.3 1.0 NE1 A:TRP510 4.8 17.9 1.0 CA A:TRP508 4.8 20.5 1.0 CG A:GLN343 4.9 20.9 1.0 C A:ALA505 5.0 18.3 1.0

Magnesium binding site 3 out of 4 in the Saccharomyces Cerevisiae Acetohydroxyacid Synthase in Complex with Bensulfuron Methyl


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Saccharomyces Cerevisiae Acetohydroxyacid Synthase in Complex with Bensulfuron Methyl within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg702 b:19.7 occ:1.00 O2A B:TPP705 2.0 20.3 1.0 O2B B:TPP705 2.0 17.9 1.0 O B:GLU579 2.1 23.8 1.0 OD1 B:ASP550 2.1 21.1 1.0 OD1 B:ASN577 2.1 27.0 1.0 O B:HOH873 2.2 20.0 1.0 CG B:ASN577 3.1 28.1 1.0 PA B:TPP705 3.2 23.2 1.0 PB B:TPP705 3.2 23.4 1.0 CG B:ASP550 3.2 26.8 1.0 C B:GLU579 3.3 31.4 1.0 ND2 B:ASN577 3.4 25.1 1.0 O3A B:TPP705 3.5 34.3 1.0 OD2 B:ASP550 3.7 24.8 1.0 O7 B:TPP705 3.8 26.2 1.0 O1B B:TPP705 3.9 24.9 1.0 N B:GLY581 3.9 27.6 1.0 N B:GLU579 3.9 26.2 1.0 N B:ASP550 3.9 20.0 1.0 CA B:GLU579 4.2 32.3 1.0 N B:ALA551 4.2 21.8 1.0 N B:GLN580 4.3 28.3 1.0 CG B:GLU579 4.3 36.0 1.0 O1A B:TPP705 4.4 20.4 1.0 O3B B:TPP705 4.4 20.4 1.0 CA B:GLN580 4.4 28.3 1.0 CB B:ASP550 4.4 20.7 1.0 N B:ASN577 4.4 23.9 1.0 O B:LEU575 4.5 27.3 1.0 CB B:ASN577 4.5 22.9 1.0 CA B:ASP550 4.6 20.2 1.0 CA B:GLY549 4.7 23.0 1.0 C B:GLY549 4.7 20.4 1.0 C B:GLN580 4.7 30.3 1.0 CA B:GLY581 4.7 31.1 1.0 N B:GLU578 4.8 28.7 1.0 CA B:ASN577 4.8 27.7 1.0 C B:ASN577 4.8 31.1 1.0 CB B:GLU579 4.9 27.1 1.0 CB B:ALA551 4.9 19.5 1.0 C B:ASP550 5.0 23.7 1.0

Magnesium binding site 4 out of 4 in the Saccharomyces Cerevisiae Acetohydroxyacid Synthase in Complex with Bensulfuron Methyl


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Saccharomyces Cerevisiae Acetohydroxyacid Synthase in Complex with Bensulfuron Methyl within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg704 b:19.9 occ:1.00 O B:HOH822 2.5 31.3 1.0 O B:TRP508 2.6 33.5 1.0 O B:GLN506 2.7 28.2 1.0 OE1 B:GLN343 2.7 33.3 1.0 OD2 B:ASP350 2.7 48.5 1.0 O B:HOH1008 2.9 58.0 1.0 CD B:GLN343 3.5 33.6 1.0 C B:GLN506 3.6 28.5 1.0 CG B:ASP350 3.7 48.2 1.0 NE2 B:GLN343 3.7 30.4 1.0 C B:TRP508 3.8 33.0 1.0 OD1 B:ASP350 3.8 39.0 1.0 O B:ALA505 3.8 28.3 1.0 CD1 B:TRP510 4.2 32.8 1.0 CA B:THR509 4.3 34.9 1.0 CA B:GLN506 4.4 31.0 1.0 N B:THR509 4.5 33.8 1.0 N B:TRP508 4.5 31.2 1.0 N B:HIS507 4.5 27.9 1.0 NE1 B:TRP510 4.6 32.2 1.0 C B:HIS507 4.7 34.6 1.0 CE2 B:TYR460 4.7 39.0 1.0 CA B:HIS507 4.8 33.9 1.0 N B:TRP510 4.8 35.2 1.0 CA B:TRP508 4.8 31.2 1.0 C B:ALA505 4.8 27.7 1.0 CG B:GLN343 4.9 31.9 1.0

T.Lonhienne, A.Nouwens, C.M.Williams, J.A.Fraser, Y.T.Lee, N.P.West, L.W.Guddat. Commercial Herbicides Can Trigger the Oxidative Inactivation of Acetohydroxyacid Synthase. Angew.Chem.Int.Ed.Engl. V. 55 4247 2016.
ISSN: ESSN 1521-3773
PubMed: 26924714
DOI: 10.1002/ANIE.201511985