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

Protein crystallography data

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

Other elements in 8s1j:

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

Iron (Fe) 2 atoms

Chlorine Binding Sites:

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 8s1j

Go back to Chlorine Binding Sites List in 8s1j
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 8s1j

Go back to Chlorine Binding Sites List in 8s1j
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 8s1j

Go back to Chlorine Binding Sites List in 8s1j
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

Reference:

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
Page generated: Sat Sep 28 19:29:51 2024

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