Potassium in PDB 6ggi: Crystal Structure of COTB2 in Complex with 2-Fluoro-3,7,18- Dolabellatriene

All present enzymatic activity of Crystal Structure of COTB2 in Complex with 2-Fluoro-3,7,18- Dolabellatriene:
4.2.3.146;

The structure of Crystal Structure of COTB2 in Complex with 2-Fluoro-3,7,18- Dolabellatriene, PDB code: 6ggi 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)	44.74 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	62.885, 98.722, 105.862, 90.00, 90.00, 90.00
R / Rfree (%)	17 / 20

The structure of Crystal Structure of COTB2 in Complex with 2-Fluoro-3,7,18- Dolabellatriene also contains other interesting chemical elements:

Fluorine	(F)	2 atoms
Magnesium	(Mg)	9 atoms
Chlorine	(Cl)	3 atoms

The binding sites of Potassium atom in the Crystal Structure of COTB2 in Complex with 2-Fluoro-3,7,18- Dolabellatriene (pdb code 6ggi). This binding sites where shown within 5.0 Angstroms radius around Potassium atom.
In total 2 binding sites of Potassium where determined in the Crystal Structure of COTB2 in Complex with 2-Fluoro-3,7,18- Dolabellatriene, PDB code: 6ggi:
Jump to Potassium binding site number: 1; 2;

Potassium binding site 1 out of 2 in the Crystal Structure of COTB2 in Complex with 2-Fluoro-3,7,18- Dolabellatriene


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 1 of Crystal Structure of COTB2 in Complex with 2-Fluoro-3,7,18- Dolabellatriene within 5.0Å range: probe atom residue distance (Å) B Occ A:K413 b:52.9 occ:1.00 O A:HOH550 2.6 36.6 1.0 O A:HOH614 2.7 37.1 1.0 O A:ALA255 2.8 17.6 1.0 O A:HOH641 2.8 38.6 1.0 OD1 A:ASP259 2.9 20.2 1.0 O A:HOH539 2.9 32.1 1.0 C A:ALA255 3.6 20.6 1.0 CA A:ALA255 3.7 17.1 1.0 CG A:ASP259 3.8 22.2 1.0 CB A:ASP258 3.8 22.3 1.0 O B:HOH502 3.8 36.7 1.0 CB A:ALA255 3.8 21.2 1.0 N A:ASP259 4.1 17.8 1.0 NH2 A:ARG256 4.1 21.7 1.0 OD2 A:ASP259 4.3 19.9 1.0 C A:ASP258 4.5 17.4 1.0 CA A:ASP259 4.7 17.2 1.0 N A:CCN411 4.7 38.6 1.0 CA A:ASP258 4.7 18.0 1.0 OD2 A:ASP258 4.7 31.3 1.0 CB A:ASP259 4.8 15.2 1.0 CG A:ASP258 4.8 27.5 1.0 N A:ARG256 4.8 18.4 1.0

Potassium binding site 2 out of 2 in the Crystal Structure of COTB2 in Complex with 2-Fluoro-3,7,18- Dolabellatriene


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 2 of Crystal Structure of COTB2 in Complex with 2-Fluoro-3,7,18- Dolabellatriene within 5.0Å range: probe atom residue distance (Å) B Occ B:K410 b:52.3 occ:1.00 O B:HOH509 2.6 33.8 1.0 O B:HOH609 2.6 39.5 1.0 O B:HOH631 2.7 36.6 1.0 OD1 B:ASP259 2.8 16.9 1.0 O B:HOH511 2.9 34.9 1.0 O B:ALA255 2.9 16.9 1.0 C B:ALA255 3.6 20.5 1.0 CA B:ALA255 3.7 18.2 1.0 CG B:ASP259 3.8 19.5 1.0 CB B:ALA255 3.8 18.8 1.0 CB B:ASP258 3.9 21.5 1.0 NH2 B:ARG256 4.0 22.4 1.0 N B:ASP259 4.2 16.9 1.0 OD2 B:ASP259 4.3 23.9 1.0 O B:HOH606 4.4 36.5 1.0 OD2 B:ASP258 4.7 31.6 1.0 C B:ASP258 4.7 17.4 1.0 CA B:ASP259 4.8 17.0 1.0 CB B:ASP259 4.8 16.9 1.0 CG B:ASP258 4.9 28.2 1.0 N B:ARG256 4.9 15.1 1.0 CA B:ASP258 4.9 18.7 1.0 CZ B:ARG256 5.0 19.6 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