Magnesium in PDB 8c9s: Catechol O-Methyltransferase From Streptomyces Avermitilis in Complex with Sah

The structure of Catechol O-Methyltransferase From Streptomyces Avermitilis in Complex with Sah, PDB code: 8c9s was solved by L.Zhang, M.R.Groves, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.09 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	46.398, 41.596, 104.207, 90, 96.56, 90
R / Rfree (%)	16.2 / 21.1

The binding sites of Magnesium atom in the Catechol O-Methyltransferase From Streptomyces Avermitilis in Complex with Sah (pdb code 8c9s). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Catechol O-Methyltransferase From Streptomyces Avermitilis in Complex with Sah, PDB code: 8c9s:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Catechol O-Methyltransferase From Streptomyces Avermitilis in Complex with Sah


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Catechol O-Methyltransferase From Streptomyces Avermitilis in Complex with Sah within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:19.1 occ:1.00 O A:HOH410 2.3 24.6 1.0 OD1 A:ASP141 2.3 23.6 1.0 O A:HOH464 2.3 30.2 1.0 OD1 A:ASN168 2.4 21.1 1.0 OD2 A:ASP167 2.5 19.9 1.0 O A:HOH466 2.6 27.9 1.0 OD2 A:ASP141 2.8 22.8 1.0 CG A:ASP141 2.9 22.1 1.0 HB3 A:ASP167 3.1 17.6 1.0 HD21 A:ASN168 3.1 19.9 1.0 CG A:ASN168 3.3 19.7 1.0 HZ2 A:LYS144 3.3 25.9 1.0 CG A:ASP167 3.3 17.8 1.0 ND2 A:ASN168 3.6 19.9 1.0 CB A:ASP167 3.7 17.2 1.0 HB2 A:SAH301 3.8 20.6 1.0 HZ2 A:LYS212 3.8 22.8 1.0 HB2 A:ASP167 4.0 17.5 1.0 O A:ILE41 4.0 23.0 1.0 HZ3 A:LYS212 4.0 22.8 1.0 O A:HOH427 4.1 19.5 1.0 NZ A:LYS144 4.2 26.1 1.0 HG11 A:VAL43 4.3 17.0 1.0 NZ A:LYS212 4.3 23.1 1.0 CB A:ASP141 4.3 19.5 1.0 OD1 A:ASP167 4.4 19.6 1.0 HZ1 A:LYS212 4.5 22.8 1.0 HD22 A:ASN168 4.5 19.9 1.0 HZ A:PHE139 4.5 17.2 1.0 HZ3 A:LYS144 4.5 25.9 1.0 HA A:ASP141 4.6 19.0 1.0 HG13 A:VAL43 4.6 17.0 1.0 HB2 A:ASP141 4.6 20.0 1.0 HZ1 A:LYS144 4.7 25.9 1.0 CB A:ASN168 4.7 19.1 1.0 HE2 A:LYS144 4.7 25.4 1.0 CB A:SAH301 4.7 20.0 1.0 HN1 A:SAH301 4.7 22.1 1.0 HG1 A:SAH301 4.7 21.1 1.0 HE3 A:LYS144 4.8 25.4 1.0 HB2 A:ASN168 4.8 19.0 1.0 CE A:LYS144 4.9 25.3 1.0 HB3 A:ASP141 4.9 20.0 1.0 CG1 A:VAL43 4.9 17.1 1.0 CA A:ASP141 5.0 19.1 1.0 CA A:ASP167 5.0 18.0 1.0

Magnesium binding site 2 out of 2 in the Catechol O-Methyltransferase From Streptomyces Avermitilis in Complex with Sah


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Catechol O-Methyltransferase From Streptomyces Avermitilis in Complex with Sah within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg300 b:19.1 occ:1.00 O B:HOH434 2.3 21.1 1.0 O B:HOH460 2.3 35.8 1.0 OD1 B:ASP141 2.3 21.4 1.0 OD1 B:ASN168 2.4 19.9 1.0 OD2 B:ASP167 2.4 22.2 1.0 OD2 B:ASP141 2.7 23.6 1.0 CG B:ASP141 2.8 20.6 1.0 O B:HOH456 2.9 28.8 1.0 HD21 B:ASN168 3.1 19.6 1.0 HB3 B:ASP167 3.2 17.9 1.0 HZ2 B:LYS144 3.3 25.4 1.0 CG B:ASN168 3.4 19.2 1.0 CG B:ASP167 3.4 19.0 1.0 ND2 B:ASN168 3.6 19.8 1.0 HZ2 B:LYS212 3.7 20.3 1.0 CB B:ASP167 3.8 17.6 1.0 HB2 B:SAH301 3.9 18.9 1.0 HZ3 B:LYS212 4.0 20.3 1.0 O B:ILE41 4.0 22.0 1.0 O B:HOH431 4.0 22.9 1.0 HB2 B:ASP167 4.1 17.9 1.0 NZ B:LYS144 4.2 25.2 1.0 NZ B:LYS212 4.2 20.7 1.0 CB B:ASP141 4.3 17.4 1.0 HG11 B:VAL43 4.3 18.6 1.0 HZ1 B:LYS212 4.4 20.3 1.0 HD22 B:ASN168 4.5 19.6 1.0 OD1 B:ASP167 4.5 18.9 1.0 HZ3 B:LYS144 4.5 25.4 1.0 HG13 B:VAL43 4.5 18.6 1.0 HB2 B:ASP141 4.5 18.1 1.0 HZ1 B:LYS144 4.6 25.4 1.0 HZ B:PHE139 4.6 16.0 1.0 HA B:ASP141 4.7 16.8 1.0 HN1 B:SAH301 4.7 21.0 1.0 HG1 B:SAH301 4.7 19.1 1.0 CB B:ASN168 4.7 18.5 1.0 HB3 B:ASP141 4.8 18.1 1.0 CB B:SAH301 4.8 18.8 1.0 HE2 B:LYS144 4.8 25.9 1.0 HE3 B:LYS144 4.9 25.9 1.0 HB2 B:ASN168 4.9 18.4 1.0 CG1 B:VAL43 4.9 19.4 1.0 CE B:LYS144 4.9 26.1 1.0 O B:ASP141 5.0 17.3 1.0 CA B:ASP141 5.0 17.4 1.0

N.Sokolova, L.Zhang, S.Deravi, R.Oerlemans, M.R.Groves, K.Haslinger. Structural Characterization and Extended Substrate Scope Analysis of Two MG2+-Dependent O-Methyltransferases From Bacteria. Chembiochem 00076 2023.
ISSN: ESSN 1439-7633
PubMed: 36942619
DOI: 10.1002/CBIC.202300076