Chlorine in PDB 6scd: Polyester Hydrolase Pe-H Y250S Mutant of Pseudomonas Aestusnigri

The structure of Polyester Hydrolase Pe-H Y250S Mutant of Pseudomonas Aestusnigri, PDB code: 6scd was solved by A.Bollinger, S.Thies, S.Kobus, A.Hoeppner, S.H.J.Smits, K.-E.Jaeger, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	76.34 / 1.35
Space group	I 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	94.526, 98.268, 121.233, 90.00, 90.00, 90.00
R / Rfree (%)	11.3 / 15.2

The structure of Polyester Hydrolase Pe-H Y250S Mutant of Pseudomonas Aestusnigri also contains other interesting chemical elements:

Sodium

(Na)

3 atoms

The binding sites of Chlorine atom in the Polyester Hydrolase Pe-H Y250S Mutant of Pseudomonas Aestusnigri (pdb code 6scd). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Polyester Hydrolase Pe-H Y250S Mutant of Pseudomonas Aestusnigri, PDB code: 6scd:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Polyester Hydrolase Pe-H Y250S Mutant of Pseudomonas Aestusnigri


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Polyester Hydrolase Pe-H Y250S Mutant of Pseudomonas Aestusnigri within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:14.6 occ:1.00 OG B:SER250 3.1 13.9 1.0 O B:HOH555 3.2 14.0 1.0 N A:HIS249 3.2 12.3 1.0 N A:VAL218 3.3 13.1 1.0 O A:HOH581 3.3 31.2 1.0 CB A:HIS249 3.5 12.9 1.0 CB B:SER250 3.7 13.6 1.0 CG2 A:VAL218 3.7 20.7 1.0 CA A:ASP217 3.9 13.4 1.0 CB A:SER248 3.9 15.2 1.0 CA A:HIS249 4.0 12.4 1.0 O A:SER216 4.0 19.0 1.0 CA A:SER248 4.0 13.4 1.0 C A:ASP217 4.1 12.6 1.0 C A:SER248 4.1 13.4 1.0 OD1 A:ASP217 4.1 13.2 1.0 CA A:VAL218 4.3 15.3 1.0 N A:ILE219 4.3 12.9 1.0 CD1 A:ILE219 4.4 15.9 1.0 CB A:VAL218 4.4 20.0 1.0 CG1 A:ILE219 4.5 16.1 1.0 C A:SER216 4.7 14.9 1.0 N A:ASP217 4.7 13.0 1.0 C A:VAL218 4.7 14.8 1.0 CG A:ASP217 4.7 12.4 1.0 CG1 A:VAL218 4.7 23.9 1.0 OG A:SER248 4.8 17.0 1.0 CG A:HIS249 4.8 11.7 1.0 OG B:SER248 4.9 17.0 1.0 CB A:ASP217 4.9 12.9 1.0 CA B:SER250 4.9 12.5 1.0 CB A:ILE219 5.0 13.9 1.0

Chlorine binding site 2 out of 3 in the Polyester Hydrolase Pe-H Y250S Mutant of Pseudomonas Aestusnigri


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Polyester Hydrolase Pe-H Y250S Mutant of Pseudomonas Aestusnigri within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:20.0 occ:1.00 OG A:SER171 2.9 16.2 1.0 O A:HOH587 3.1 16.9 1.0 N A:PHE98 3.2 13.6 1.0 N A:MET172 3.3 12.9 1.0 CG A:MET172 3.3 16.0 0.8 CG A:MET172 3.4 10.7 0.2 CB A:PHE98 3.4 15.0 1.0 CB A:SER171 3.4 14.1 1.0 SD A:MET172 3.6 13.3 0.2 CB A:MET172 3.6 13.7 0.8 CB A:MET172 3.7 11.3 0.2 CA A:PHE98 3.9 14.6 1.0 CE A:MET172 4.0 19.2 0.8 SD A:MET172 4.0 19.2 0.8 CA A:MET172 4.0 12.5 0.8 CA A:MET172 4.1 11.5 0.2 CA A:GLY97 4.1 14.7 1.0 C A:GLY97 4.2 13.7 1.0 C A:SER171 4.2 13.3 1.0 CA A:SER171 4.3 12.5 1.0 O A:HOH615 4.4 16.0 1.0 CG A:PHE98 4.6 18.9 1.0 CB A:TRP195 4.7 12.7 1.0 NE2 A:HIS249 4.9 12.9 1.0 O A:PHE98 4.9 15.4 1.0 C A:PHE98 5.0 13.7 1.0 CG A:TRP195 5.0 15.1 1.0

Chlorine binding site 3 out of 3 in the Polyester Hydrolase Pe-H Y250S Mutant of Pseudomonas Aestusnigri


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Polyester Hydrolase Pe-H Y250S Mutant of Pseudomonas Aestusnigri within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl404 b:17.1 occ:1.00 O A:HOH743 3.0 13.1 1.0 O B:HOH558 3.0 22.4 1.0 N B:VAL218 3.3 12.4 1.0 N B:HIS249 3.3 12.0 1.0 CB B:HIS249 3.6 13.0 1.0 CG2 B:VAL218 3.6 16.4 1.0 CA B:ASP217 3.7 12.4 1.0 CB B:SER248 3.8 15.6 1.0 OD1 B:ASP217 3.9 12.9 1.0 CA B:SER248 4.0 13.0 1.0 C B:ASP217 4.0 12.2 1.0 CA B:HIS249 4.1 12.3 1.0 C B:SER248 4.1 12.5 1.0 CA B:VAL218 4.2 13.4 1.0 O B:SER216 4.2 15.0 1.0 N B:ILE219 4.2 12.8 1.0 CB A:SER250 4.3 13.6 1.0 CG1 B:ILE219 4.3 14.9 1.0 CD1 B:ILE219 4.4 16.1 1.0 CB B:VAL218 4.4 14.3 1.0 CG B:ASP217 4.5 12.6 1.0 OG A:SER250 4.6 16.6 1.0 C B:VAL218 4.6 13.7 1.0 N B:ASP217 4.6 12.7 1.0 O B:HOH555 4.6 14.0 1.0 CB B:ASP217 4.7 14.0 1.0 CH2 A:TRP170 4.7 13.9 1.0 C B:SER216 4.8 12.9 1.0 CB B:ILE219 4.8 14.6 1.0 OG B:SER248 4.8 17.0 1.0 CG B:HIS249 4.9 13.6 1.0 CG1 B:VAL218 4.9 16.4 1.0

A.Bollinger, S.Thies, S.Kobus, A.Hoeppner, S.H.J.Smits, C.Coscolin, M.Ferrer, K.-E.Jaeger. A Novel Polyester Hydrolase From the Marine Bacterium Pseudomonas Aestusnigri - Structural and Functional Insights Front Microbiol 2020.
ISSN: ESSN 1664-302X
DOI: 10.3389/FMICB.2020.00114