Chlorine in PDB 8s1j: Crystal Structure of T-Anethole Oxygenase From Stenotrophomonas Maltophilia

The structure of Crystal Structure of T-Anethole Oxygenase From Stenotrophomonas Maltophilia, PDB code: 8s1j was solved by H.J.Rozeboom, M.W.Fraaije, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	58.80 / 1.83
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	51.254, 96.135, 78.311, 90, 108.66, 90
R / Rfree (%)	19.2 / 22.8

The structure of Crystal Structure of T-Anethole Oxygenase From Stenotrophomonas Maltophilia also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of T-Anethole Oxygenase From Stenotrophomonas Maltophilia (pdb code 8s1j). 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 T-Anethole Oxygenase From Stenotrophomonas Maltophilia, PDB code: 8s1j:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of T-Anethole Oxygenase From Stenotrophomonas Maltophilia


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 T-Anethole Oxygenase From Stenotrophomonas Maltophilia within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:32.0 occ:1.00 NH1 A:ARG292 3.3 19.7 1.0 NH1 A:ARG289 3.3 20.2 1.0 N B:GLN233 3.3 28.3 1.0 O A:HOH512 3.3 35.1 1.0 CD A:ARG292 3.6 21.4 1.0 CB B:GLN233 3.7 30.9 1.0 CA B:GLY232 3.9 28.9 1.0 CB A:ARG292 3.9 20.2 1.0 C B:GLY232 4.1 28.9 1.0 CA B:GLN233 4.1 29.6 1.0 CD A:ARG289 4.2 20.2 1.0 CZ A:ARG292 4.2 20.6 1.0 CZ A:ARG289 4.3 21.1 1.0 CG A:ARG292 4.3 20.1 1.0 NE A:ARG292 4.3 20.8 1.0 OE2 A:GLU296 4.5 31.2 1.0 NE A:ARG289 4.6 20.3 1.0 N B:GLY232 5.0 28.6 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of T-Anethole Oxygenase From Stenotrophomonas Maltophilia


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 T-Anethole Oxygenase From Stenotrophomonas Maltophilia within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:42.8 occ:1.00 O A:GLN164 3.0 16.0 1.0 OG1 A:THR44 3.2 22.6 1.0 CA A:TRP41 3.3 20.3 1.0 N A:TRP41 3.5 21.8 1.0 CG2 A:ILE40 3.6 22.0 1.0 O A:ILE40 3.6 22.6 1.0 CA A:GLN164 3.6 17.2 1.0 CB A:THR44 3.6 22.1 1.0 C A:ILE40 3.7 21.0 1.0 C A:GLN164 3.7 16.8 1.0 CB A:ALA167 3.8 19.2 1.0 CB A:TRP41 3.8 21.3 1.0 CB A:GLN164 3.9 16.5 1.0 CE3 A:TRP41 3.9 19.0 1.0 N A:ALA168 3.9 19.2 1.0 CG2 A:THR44 4.0 21.9 1.0 CB A:ALA168 4.2 17.1 1.0 CA A:ALA168 4.3 19.4 1.0 CG A:GLN164 4.3 16.4 1.0 C A:ALA167 4.4 20.8 1.0 CB A:ILE40 4.5 21.0 1.0 C A:TRP41 4.5 21.2 1.0 CD2 A:TRP41 4.5 20.4 1.0 CG A:TRP41 4.6 21.1 1.0 CA A:ALA167 4.6 18.9 1.0 O A:TRP41 4.7 19.4 1.0 CA A:ILE40 4.7 21.2 1.0 CD1 A:LEU160 4.7 31.5 1.0 CZ3 A:TRP41 4.8 19.1 1.0 O A:LYS163 4.9 19.5 1.0 N A:GLN164 4.9 17.0 1.0 N A:ARG165 5.0 15.7 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of T-Anethole Oxygenase From Stenotrophomonas Maltophilia


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 T-Anethole Oxygenase From Stenotrophomonas Maltophilia within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl404 b:31.1 occ:1.00 NH1 B:ARG289 3.2 26.3 1.0 N A:GLN233 3.4 25.8 1.0 NH1 B:ARG292 3.4 24.4 1.0 CD B:ARG292 3.7 23.5 1.0 CB B:ARG292 3.8 22.0 1.0 CA A:GLY232 3.9 25.8 1.0 CB A:GLN233 3.9 26.9 1.0 CD B:ARG289 4.1 21.5 1.0 C A:GLY232 4.1 25.5 1.0 CZ B:ARG289 4.2 22.9 1.0 CG B:ARG292 4.2 23.3 1.0 CA A:GLN233 4.2 26.0 1.0 CZ B:ARG292 4.4 24.1 1.0 OE2 B:GLU296 4.4 32.6 1.0 NE B:ARG292 4.4 23.0 1.0 NE B:ARG289 4.5 19.9 1.0 O B:HOH618 5.0 24.6 1.0

N.N.Purwani, H.J.Rozeboom, V.P.Willers, H.J.Wijma, M.W.Fraaije. Discovery of A New Class of Bacterial Heme-Containing Cc Cleaving Oxygenases. N Biotechnol V. 83 82 2024.
ISSN: ESSN 1876-4347
PubMed: 39053683
DOI: 10.1016/J.NBT.2024.07.002