Fluorine 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:

Magnesium	(Mg)	9 atoms
Potassium	(K)	2 atoms
Chlorine	(Cl)	3 atoms

The binding sites of Fluorine 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 Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of COTB2 in Complex with 2-Fluoro-3,7,18- Dolabellatriene, PDB code: 6ggi:
Jump to Fluorine binding site number: 1; 2;

Fluorine 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 Fluorine with other atoms in the F 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:F407 b:44.3 occ:1.00 FAL A:EXW407 0.0 44.3 1.0 CAK A:EXW407 1.3 26.7 1.0 CAM A:EXW407 2.3 21.7 1.0 CAJ A:EXW407 2.4 19.5 1.0 CAO A:EXW407 2.6 30.0 1.0 CE1 A:PHE107 2.9 26.8 1.0 OPP A:PPV406 3.1 17.3 1.0 CZ A:PHE107 3.2 23.8 1.0 CAN A:EXW407 3.4 40.0 1.0 CD1 A:PHE107 3.4 22.9 1.0 CAP A:EXW407 3.7 24.8 1.0 O31 A:PPV406 3.7 16.7 1.0 CAD A:EXW407 3.8 17.6 1.0 OD2 A:ASP110 3.8 18.3 1.0 P1 A:PPV406 3.9 20.0 1.0 CE2 A:PHE107 3.9 25.3 1.0 P2 A:PPV406 3.9 18.3 1.0 O32 A:PPV406 3.9 18.1 1.0 CG A:ASP110 4.0 21.8 1.0 O12 A:PPV406 4.0 19.8 1.0 O11 A:PPV406 4.1 18.7 1.0 CG A:PHE107 4.1 21.3 1.0 O A:HOH564 4.2 18.7 1.0 CAI A:EXW407 4.2 42.6 1.0 CD2 A:PHE107 4.3 26.1 1.0 OD1 A:ASP110 4.4 20.4 1.0 CAC A:EXW407 4.4 42.1 1.0 CAB A:EXW407 4.4 3.2 1.0 CB A:ASP110 4.5 18.3 1.0 MG A:MG401 4.5 21.6 1.0 CAQ A:EXW407 4.6 22.4 1.0 CAA A:EXW407 4.8 46.4 1.0 NH2 A:ARG294 4.8 20.5 1.0 MG A:MG403 4.9 19.6 1.0

Fluorine 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 Fluorine with other atoms in the F 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:F406 b:44.7 occ:1.00 FAL B:EXW406 0.0 44.7 1.0 CAK B:EXW406 1.3 16.7 1.0 CAM B:EXW406 2.4 29.5 1.0 CAJ B:EXW406 2.4 33.3 1.0 CAO B:EXW406 2.7 32.6 1.0 CAI B:EXW406 3.0 32.6 1.0 CG1 B:ILE181 3.2 17.8 1.0 O31 B:PPV405 3.2 16.2 1.0 CAD B:EXW406 3.2 31.3 1.0 OPP B:PPV405 3.4 16.6 1.0 ND2 B:ASN220 3.5 15.4 1.0 CAP B:EXW406 3.6 30.3 1.0 CAN B:EXW406 3.6 42.7 1.0 CD1 B:ILE181 3.6 15.1 1.0 CAB B:EXW406 3.6 7.3 1.0 O B:ILE181 3.8 18.0 1.0 CAC B:EXW406 3.8 33.1 1.0 P1 B:PPV405 4.0 17.7 1.0 CG B:ASN220 4.1 12.6 1.0 CAQ B:EXW406 4.5 17.4 1.0 CB B:ILE181 4.5 13.0 1.0 O12 B:PPV405 4.6 17.2 1.0 CZ B:PHE107 4.7 29.3 1.0 OD1 B:ASN220 4.7 17.2 1.0 C B:ILE181 4.7 21.6 1.0 CB B:ASN220 4.7 13.2 1.0 P2 B:PPV405 4.7 19.3 1.0 CAE B:EXW406 4.7 27.1 1.0 CA B:ILE181 4.7 15.6 1.0 O B:HOH559 4.7 17.6 1.0 CE1 B:PHE107 4.8 32.5 1.0 OH B:TYR295 4.8 21.7 1.0 O21 B:PPV405 4.9 14.4 1.0 O B:HOH534 4.9 16.0 1.0 CAA B:EXW406 4.9 12.8 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