Magnesium in PDB 6ggl: Crystal Structure of COTB2 Variant F107A

All present enzymatic activity of Crystal Structure of COTB2 Variant F107A:
4.2.3.146;

The structure of Crystal Structure of COTB2 Variant F107A, PDB code: 6ggl was solved by R.Driller, S.Janke, M.Fuchs, E.Warner, A.R.Mhashal, D.T.Major, M.Christmann, T.Brueck, B.Loll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.50 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	61.410, 100.080, 107.940, 90.00, 90.00, 90.00
R / Rfree (%)	17.5 / 20.6

The structure of Crystal Structure of COTB2 Variant F107A also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Magnesium atom in the Crystal Structure of COTB2 Variant F107A (pdb code 6ggl). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of COTB2 Variant F107A, PDB code: 6ggl:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of COTB2 Variant F107A


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of COTB2 Variant F107A within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg401 b:30.9 occ:1.00 OE2 A:GLU228 2.0 29.2 1.0 O A:HOH570 2.0 29.4 1.0 O A:HOH521 2.1 24.8 1.0 OD1 A:ASN220 2.2 28.6 1.0 OG A:SER224 2.2 24.6 1.0 O A:HOH611 2.5 34.9 1.0 CD A:GLU228 3.0 27.4 1.0 CB A:SER224 3.1 29.6 1.0 CG A:ASN220 3.2 27.4 1.0 OE1 A:GLU228 3.4 27.8 1.0 ND2 A:ASN220 3.6 30.0 1.0 O A:HOH543 3.9 31.5 1.0 O A:ASN220 3.9 23.9 1.0 NH2 A:ARG177 4.1 28.4 1.0 CG A:GLU228 4.3 32.5 1.0 C A:ASN220 4.3 22.6 1.0 OD1 A:ASP221 4.3 26.2 1.0 CA A:SER224 4.5 25.9 1.0 CB A:ASN220 4.5 25.4 1.0 CA A:ASP221 4.7 19.2 1.0 N A:ASP221 4.7 21.7 1.0 ND2 A:ASN236 4.9 23.4 1.0 CA A:ASN220 5.0 21.7 1.0 C A:SER224 5.0 25.9 1.0 O A:SER224 5.0 28.1 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of COTB2 Variant F107A


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of COTB2 Variant F107A within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg401 b:30.9 occ:1.00 O B:HOH573 2.0 25.8 1.0 OE2 B:GLU228 2.0 26.7 1.0 O B:HOH510 2.1 21.9 1.0 OD1 B:ASN220 2.1 23.1 1.0 OG B:SER224 2.3 23.4 1.0 O B:HOH608 2.7 37.0 1.0 CD B:GLU228 3.0 22.9 1.0 CG B:ASN220 3.2 29.1 1.0 CB B:SER224 3.3 24.4 1.0 OE1 B:GLU228 3.3 30.1 1.0 ND2 B:ASN220 3.7 30.2 1.0 O B:HOH596 3.8 26.7 1.0 NH2 B:ARG177 3.9 22.6 1.0 O B:ASN220 3.9 24.5 1.0 OD1 B:ASP221 4.2 22.9 1.0 C B:ASN220 4.3 21.8 1.0 CG B:GLU228 4.3 31.7 1.0 CB B:ASN220 4.5 21.1 1.0 CA B:SER224 4.6 22.3 1.0 CA B:ASP221 4.6 17.6 1.0 N B:ASP221 4.6 17.5 1.0 O B:THR235 4.9 24.2 1.0 CA B:ASN220 4.9 19.8 1.0 ND2 B:ASN236 5.0 22.0 1.0

R.Driller, S.Janke, M.Fuchs, E.Warner, A.R.Mhashal, D.T.Major, M.Christmann, T.Bruck, B.Loll. Towards A Comprehensive Understanding of the Structural Dynamics of A Bacterial Diterpene Synthase During Catalysis. Nat Commun V. 9 3971 2018.
ISSN: ESSN 2041-1723
PubMed: 30266969
DOI: 10.1038/S41467-018-06325-8