Chlorine 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:

Fluorine

(F)

2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine 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 Chlorine binding site number: 1; 2;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl301 b:36.8 occ:0.94 N A:ASP170 3.1 30.5 1.0 N A:HIS201 3.3 24.2 1.0 CB A:HIS201 3.7 24.7 1.0 CB A:VAL200 3.8 30.2 1.0 CB A:ASP170 3.9 44.3 1.0 CG A:LEU171 3.9 28.5 0.5 N A:LEU171 3.9 29.5 1.0 CA A:ASP170 3.9 34.4 1.0 CA A:VAL200 3.9 26.6 1.0 O A:HOH588 4.0 52.8 1.0 CA A:ASP169 4.1 23.2 1.0 C A:ASP169 4.1 28.0 1.0 O A:GLU168 4.1 31.2 1.0 C A:VAL200 4.1 23.3 1.0 CA A:HIS201 4.1 20.5 1.0 CG1 A:VAL200 4.2 30.9 1.0 OD1 A:ASP169 4.3 24.1 1.0 C A:ASP170 4.3 33.6 1.0 CD2 A:LEU171 4.4 28.6 0.5 O A:HOH487 4.5 42.1 1.0 CD1 A:LEU171 4.6 31.0 0.5 CB A:LEU171 4.7 28.0 0.5 CB A:LEU171 4.7 28.6 0.5 CG A:ASP170 4.8 55.3 1.0 CG A:ASP169 4.8 20.3 1.0 CA A:LEU171 4.9 29.5 0.5 CA A:LEU171 4.9 29.4 0.5 C A:GLU168 4.9 27.6 1.0 N A:ASP169 5.0 23.4 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl301 b:33.8 occ:0.93 N B:ASP170 3.1 28.0 1.0 N B:HIS201 3.2 23.8 1.0 O B:HOH584 3.2 43.9 1.0 CD1 B:LEU171 3.4 39.2 0.5 CB B:HIS201 3.6 23.8 1.0 CB B:VAL200 3.8 27.2 1.0 CB B:ASP170 3.8 40.2 1.0 CA B:ASP170 3.8 33.1 1.0 N B:LEU171 3.9 27.5 1.0 CA B:VAL200 4.0 23.6 1.0 CA B:HIS201 4.0 24.3 1.0 C B:ASP169 4.0 26.7 1.0 CA B:ASP169 4.1 22.7 1.0 C B:VAL200 4.1 22.4 1.0 O B:GLU168 4.1 30.0 1.0 OD1 B:ASP169 4.1 24.0 1.0 C B:ASP170 4.2 31.8 1.0 CG1 B:VAL200 4.3 32.7 1.0 CG B:LEU171 4.4 33.4 0.5 CB B:LEU171 4.6 27.4 0.5 CB B:LEU171 4.6 27.5 0.5 O B:HOH496 4.7 39.3 1.0 CG B:ASP170 4.7 49.0 1.0 CD2 B:LEU171 4.7 31.4 0.5 CG B:ASP169 4.8 23.2 1.0 CA B:LEU171 4.8 26.2 0.5 CA B:LEU171 4.9 26.3 0.5 OD2 B:ASP170 4.9 54.0 1.0 CG B:HIS201 4.9 24.4 1.0 C B:GLU168 5.0 26.2 1.0 CG2 B:VAL200 5.0 28.6 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