Chlorine 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
Potassium	(K)	2 atoms

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

Chlorine binding site 1 out of 3 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 Chlorine with other atoms in the Cl 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:Cl409 b:29.6 occ:1.00 O A:HOH594 3.0 38.5 1.0 N A:ASP138 3.3 25.3 1.0 N A:GLU137 3.4 27.4 1.0 CA A:GLY135 3.5 23.8 1.0 C A:GLY135 3.5 29.1 1.0 CG A:ASP138 3.5 22.6 1.0 O A:HOH636 3.5 41.5 1.0 N A:PRO136 3.7 32.4 1.0 OD2 A:ASP138 3.7 24.9 1.0 CD A:PRO136 3.8 32.5 1.0 OD1 A:ASP138 3.8 25.4 1.0 CB A:ASP138 3.8 21.8 1.0 CB A:GLU137 3.9 31.1 1.0 CA A:GLU137 4.0 28.6 1.0 O A:GLY135 4.0 25.3 1.0 N A:GLY135 4.1 27.4 1.0 C A:GLU137 4.1 25.9 1.0 CA A:ASP138 4.2 21.7 1.0 O A:HOH563 4.2 23.5 1.0 C A:PRO136 4.3 28.9 1.0 OE1 A:GLU137 4.4 53.4 1.0 CG A:GLU137 4.5 39.8 1.0 CA A:PRO136 4.6 25.9 1.0 CD A:GLU137 5.0 56.9 1.0

Chlorine binding site 2 out of 3 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 Chlorine with other atoms in the Cl 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 A:Cl410 b:20.2 occ:1.00 O B:HOH591 3.1 22.7 1.0 NH1 A:ARG210 3.1 15.9 1.0 O A:HOH606 3.2 23.8 1.0 NH1 B:ARG210 3.2 13.1 1.0 CD A:ARG210 3.5 13.9 1.0 CD B:ARG210 3.5 17.7 1.0 CG A:ARG210 3.6 16.4 1.0 CG B:ARG210 3.7 12.8 1.0 CB A:SER206 3.7 18.0 1.0 CB B:SER206 3.8 15.9 1.0 CG1 A:VAL178 4.0 15.0 1.0 CG1 B:VAL178 4.1 14.8 1.0 CZ A:ARG210 4.1 14.6 1.0 CZ B:ARG210 4.2 15.1 1.0 NE A:ARG210 4.2 16.9 1.0 NE B:ARG210 4.3 14.5 1.0 OG B:SER206 4.4 16.6 1.0 OG A:SER206 4.4 16.6 1.0 O A:SER206 4.6 17.3 1.0 O B:SER206 4.7 16.4 1.0 CB A:VAL178 5.0 14.8 1.0 CB B:VAL178 5.0 14.4 1.0

Chlorine binding site 3 out of 3 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 Chlorine with other atoms in the Cl binding site number 3 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:Cl408 b:48.6 occ:1.00 N B:ASP138 3.1 32.8 1.0 N B:GLU137 3.3 32.9 1.0 CB B:GLU137 3.4 42.1 1.0 C B:GLY135 3.5 42.0 1.0 CG B:ASP138 3.5 27.5 1.0 CA B:GLY135 3.6 32.6 1.0 CA B:GLU137 3.7 34.2 1.0 OD2 B:ASP138 3.7 30.9 1.0 OD1 B:ASP138 3.7 30.1 1.0 N B:PRO136 3.8 37.0 1.0 O B:GLY135 3.8 34.8 1.0 C B:GLU137 3.8 34.2 1.0 CB B:ASP138 3.9 27.6 1.0 CD B:PRO136 4.0 44.5 1.0 CA B:ASP138 4.1 29.8 1.0 O B:HOH510 4.2 35.8 1.0 C B:PRO136 4.2 33.6 1.0 N B:GLY135 4.4 34.2 1.0 OE1 B:GLU137 4.4 73.2 1.0 CG B:GLU137 4.5 55.4 1.0 CA B:PRO136 4.6 38.6 1.0 CD B:GLU137 4.8 69.4 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