Chlorine in PDB 6njc: Crystal Structure of the Sialate O-Acetylesterase From Bacteroides Vulgatus

The structure of Crystal Structure of the Sialate O-Acetylesterase From Bacteroides Vulgatus, PDB code: 6njc was solved by Y.Kim, H.Li, L.Biglow, R.Jedrzejczak, G.Babnigg, A.Joachimiak, Midwestcenter For Structural Genomics (Mcsg), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.10 / 1.90
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	101.046, 101.046, 100.180, 90.00, 90.00, 120.00
R / Rfree (%)	15.8 / 18.2

The structure of Crystal Structure of the Sialate O-Acetylesterase From Bacteroides Vulgatus also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of the Sialate O-Acetylesterase From Bacteroides Vulgatus (pdb code 6njc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of the Sialate O-Acetylesterase From Bacteroides Vulgatus, PDB code: 6njc:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of the Sialate O-Acetylesterase From Bacteroides Vulgatus


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 the Sialate O-Acetylesterase From Bacteroides Vulgatus within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:41.8 occ:1.00 ND1 A:HIS152 3.0 22.6 1.0 N A:GLY151 3.2 31.8 1.0 C A:PHE149 3.4 26.6 1.0 CA A:PHE149 3.4 22.9 1.0 CA A:GLY151 3.5 29.6 1.0 CE1 A:HIS152 3.6 27.4 1.0 O A:PHE149 3.7 25.2 1.0 N A:HIS152 3.7 25.2 1.0 N A:ASN150 3.8 27.4 0.4 N A:ASN150 3.8 27.4 0.6 CB A:PHE149 4.0 24.8 1.0 C A:GLY151 4.1 33.7 1.0 O B:HOH451 4.2 54.1 1.0 C A:ASN150 4.3 31.1 0.6 C A:ASN150 4.3 31.1 0.4 CG A:HIS152 4.3 22.3 1.0 CD1 A:PHE149 4.3 27.1 1.0 CA A:ASN150 4.6 29.5 0.4 CA A:ASN150 4.6 28.9 0.6 CG A:PHE149 4.7 25.1 1.0 N A:PHE149 4.7 24.4 1.0 CB A:HIS152 4.8 22.6 1.0 NE2 A:HIS152 4.8 24.5 1.0 CA A:HIS152 4.8 22.9 1.0 O A:HOH479 4.9 36.3 1.0 CB A:SER106 4.9 27.5 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of the Sialate O-Acetylesterase From Bacteroides Vulgatus


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 the Sialate O-Acetylesterase From Bacteroides Vulgatus within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:54.3 occ:1.00 O B:HOH451 2.7 54.1 1.0 N A:PHE149 3.0 24.4 1.0 O B:HOH494 3.2 55.2 1.0 O A:HOH479 3.3 36.3 1.0 CA A:MSE148 3.6 28.1 1.0 OD1 B:ASN20 3.6 93.5 1.0 CB A:MSE148 3.7 27.6 1.0 C A:MSE148 3.8 28.5 1.0 NZ B:LYS24 3.8 62.4 1.0 CA A:PHE149 4.0 22.9 1.0 CE B:LYS24 4.0 59.4 1.0 CG A:MSE148 4.2 33.2 1.0 CG A:PHE149 4.6 25.1 1.0 CE A:MSE148 4.6 30.6 1.0 CD2 A:PHE149 4.7 23.5 1.0 CD1 A:PHE149 4.8 27.1 1.0 CG B:ASN20 4.8 94.3 1.0 O A:GLY147 4.9 29.2 1.0 CB A:PHE149 4.9 24.8 1.0 N A:MSE148 4.9 25.4 1.0 CE2 A:PHE149 5.0 24.5 1.0 O A:MSE148 5.0 25.5 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of the Sialate O-Acetylesterase From Bacteroides Vulgatus


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 the Sialate O-Acetylesterase From Bacteroides Vulgatus within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl304 b:42.2 occ:1.00 ND1 B:HIS152 3.0 25.6 1.0 N B:GLY151 3.2 31.4 1.0 C B:PHE149 3.4 24.6 1.0 CE1 B:HIS152 3.5 25.9 1.0 CA B:PHE149 3.5 24.7 1.0 CA B:GLY151 3.6 28.5 1.0 N B:HIS152 3.7 25.3 1.0 O B:PHE149 3.7 26.0 1.0 N B:ASN150 3.8 28.5 0.5 N B:ASN150 3.8 28.5 0.5 C B:GLY151 4.1 33.5 1.0 CB B:PHE149 4.1 27.2 1.0 O A:HOH449 4.2 51.2 1.0 CG B:HIS152 4.2 26.6 1.0 C B:ASN150 4.3 29.9 0.5 C B:ASN150 4.3 29.9 0.5 CD1 B:PHE149 4.4 28.0 1.0 CA B:ASN150 4.6 30.0 0.5 CA B:ASN150 4.6 30.0 0.5 CG B:PHE149 4.7 23.4 1.0 N B:PHE149 4.8 23.4 1.0 CB B:HIS152 4.8 22.7 1.0 NE2 B:HIS152 4.8 26.7 1.0 CB B:SER106 4.8 26.1 1.0 CA B:HIS152 4.8 21.5 1.0 O B:HOH466 4.8 36.2 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of the Sialate O-Acetylesterase From Bacteroides Vulgatus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of the Sialate O-Acetylesterase From Bacteroides Vulgatus within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl306 b:57.9 occ:1.00 O A:HOH449 2.9 51.2 1.0 N B:PHE149 3.1 23.4 1.0 O B:HOH466 3.5 36.2 1.0 CE A:LYS24 3.6 60.7 1.0 CA B:MSE148 3.6 25.8 1.0 CB B:MSE148 3.7 28.9 1.0 C B:MSE148 3.9 32.4 1.0 NZ A:LYS24 4.0 61.3 1.0 CA B:PHE149 4.1 24.7 1.0 CG B:MSE148 4.3 32.1 1.0 CE B:MSE148 4.5 29.4 1.0 CG B:PHE149 4.7 23.4 1.0 CD2 B:PHE149 4.7 22.0 1.0 CB A:ASN20 4.7 87.9 1.0 CD A:LYS24 4.8 57.0 1.0 CD1 B:PHE149 4.8 28.0 1.0 O B:GLY147 4.9 32.0 1.0 CE2 B:PHE149 5.0 24.2 1.0 N B:MSE148 5.0 25.0 1.0

Y.Kim, H.Li, L.Biglow, R.Jedrzejczak, G.Babnigg, A.Joachimiak, Midwest Center For Structural Genomics (Mcsg). Crystal Structure of the Sialate O-Acetylesterase From Bacteroides Vulgatus To Be Published.