Fluorine in PDB 4q3k: Crystal Structure of Mgs-M1, An Alpha/Beta Hydrolase Enzyme From A Medee Basin Deep-Sea Metagenome Library

The structure of Crystal Structure of Mgs-M1, An Alpha/Beta Hydrolase Enzyme From A Medee Basin Deep-Sea Metagenome Library, PDB code: 4q3k was solved by P.J.Stogios, X.Xu, H.Cui, M.Alcaide, M.Ferrer, A.Savchenko, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.30 / 1.57
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	78.991, 82.716, 77.377, 90.00, 109.32, 90.00
R / Rfree (%)	14.6 / 18.6

The structure of Crystal Structure of Mgs-M1, An Alpha/Beta Hydrolase Enzyme From A Medee Basin Deep-Sea Metagenome Library also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of Mgs-M1, An Alpha/Beta Hydrolase Enzyme From A Medee Basin Deep-Sea Metagenome Library (pdb code 4q3k). 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 Mgs-M1, An Alpha/Beta Hydrolase Enzyme From A Medee Basin Deep-Sea Metagenome Library, PDB code: 4q3k:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Mgs-M1, An Alpha/Beta Hydrolase Enzyme From A Medee Basin Deep-Sea Metagenome Library


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 Mgs-M1, An Alpha/Beta Hydrolase Enzyme From A Medee Basin Deep-Sea Metagenome Library within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:31.9 occ:1.00 OG A:SER113 2.5 33.9 1.0 N A:GLY43 2.8 23.9 1.0 CB A:SER113 3.0 27.9 1.0 N A:ALA114 3.2 20.9 1.0 N A:GLY42 3.3 23.4 1.0 CA A:GLY43 3.4 23.2 1.0 CB A:ALA114 3.7 21.0 1.0 C A:GLY42 3.8 23.3 1.0 CA A:GLY42 4.0 23.5 1.0 CA A:ALA114 4.0 21.3 1.0 C A:SER113 4.0 26.4 1.0 CA A:SER113 4.1 21.9 1.0 C A:GLY41 4.3 19.1 1.0 CA A:GLY41 4.3 20.7 1.0 O A:HOH695 4.4 26.7 0.5 NE2 A:HIS201 4.7 24.0 1.0 C A:GLY43 4.8 22.5 1.0 O A:PHE112 4.8 17.1 1.0 O A:GLY42 4.9 23.9 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Mgs-M1, An Alpha/Beta Hydrolase Enzyme From A Medee Basin Deep-Sea Metagenome Library


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 Mgs-M1, An Alpha/Beta Hydrolase Enzyme From A Medee Basin Deep-Sea Metagenome Library within 5.0Å range: probe atom residue distance (Å) B Occ B:F302 b:25.5 occ:1.00 OG B:SER113 2.4 32.1 1.0 N B:GLY43 2.9 23.5 1.0 CB B:SER113 3.0 27.1 1.0 N B:ALA114 3.1 22.3 1.0 N B:GLY42 3.3 23.1 1.0 CA B:GLY43 3.5 21.5 1.0 CB B:ALA114 3.6 23.6 1.0 C B:GLY42 3.9 23.5 1.0 O B:HOH701 4.0 52.1 1.0 CA B:ALA114 4.0 21.2 1.0 CA B:GLY42 4.1 23.8 1.0 C B:SER113 4.1 25.3 1.0 CA B:SER113 4.1 23.0 1.0 CA B:GLY41 4.3 21.3 1.0 C B:GLY41 4.3 21.1 1.0 O B:PHE112 4.8 19.1 1.0 NE2 B:HIS201 4.9 28.4 1.0 C B:GLY43 4.9 21.4 1.0

M.Alcaide, P.J.Stogios, A.Lafraya, A.Tchigvintsev, R.Flick, R.Bargiela, T.N.Chernikova, O.N.Reva, T.Hai, C.C.Leggewie, N.Katzke, V.La Cono, R.Matesanz, M.Jebbar, K.E.Jaeger, M.M.Yakimov, A.F.Yakunin, P.N.Golyshin, O.V.Golyshina, A.Savchenko, M.Ferrer. Pressure Adaptation Is Linked to Thermal Adaptation in Salt-Saturated Marine Habitats. Environ Microbiol 2014.
PubMed: 25330254
DOI: 10.1111/1462-2920.12660