Chlorine in PDB 2yfl: Crystal Structure of Biphenyl Dioxygenase Variant RR41 with 2-Chloro Dibenzofuran

All present enzymatic activity of Crystal Structure of Biphenyl Dioxygenase Variant RR41 with 2-Chloro Dibenzofuran:
1.14.12.18;

The structure of Crystal Structure of Biphenyl Dioxygenase Variant RR41 with 2-Chloro Dibenzofuran, PDB code: 2yfl was solved by P.Kumar, J.T.Bolin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	137.36 / 2.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	86.556, 275.982, 92.057, 90.00, 117.46, 90.00
R / Rfree (%)	21.493 / 28.023

The structure of Crystal Structure of Biphenyl Dioxygenase Variant RR41 with 2-Chloro Dibenzofuran also contains other interesting chemical elements:

Iron

(Fe)

18 atoms

The binding sites of Chlorine atom in the Crystal Structure of Biphenyl Dioxygenase Variant RR41 with 2-Chloro Dibenzofuran (pdb code 2yfl). 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 Biphenyl Dioxygenase Variant RR41 with 2-Chloro Dibenzofuran, PDB code: 2yfl:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Biphenyl Dioxygenase Variant RR41 with 2-Chloro Dibenzofuran


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 Biphenyl Dioxygenase Variant RR41 with 2-Chloro Dibenzofuran within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1460 b:49.8 occ:0.50 CL1 A:DC41460 0.0 49.8 0.5 CAJ A:DC41460 1.7 49.8 0.5 CAD A:DC41460 2.7 49.8 0.5 CAH A:DC41460 2.7 49.6 0.5 OG A:SER283 3.0 54.8 1.0 CB A:SER283 3.7 54.1 1.0 CAG A:DC41460 4.0 49.6 0.5 CAN A:DC41460 4.0 49.7 0.5 CE2 A:TYR277 4.0 48.0 1.0 CD2 A:TYR277 4.2 48.5 1.0 C A:SER283 4.4 54.3 1.0 CAL A:DC41460 4.5 49.7 0.5 N A:LEU284 4.6 54.6 1.0 CG2 A:VAL287 4.6 51.6 1.0 CA A:GLY321 4.6 50.7 1.0 SD A:MET231 4.7 46.6 1.0 O A:SER283 4.7 53.8 1.0 CA A:SER283 4.7 54.7 1.0 CE A:MET336 5.0 51.2 1.0 SD A:MET336 5.0 51.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Biphenyl Dioxygenase Variant RR41 with 2-Chloro Dibenzofuran


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 Biphenyl Dioxygenase Variant RR41 with 2-Chloro Dibenzofuran within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1460 b:53.7 occ:0.50 CL1 C:DC41460 0.0 53.7 0.5 CAJ C:DC41460 1.7 53.6 0.5 CAH C:DC41460 2.7 53.6 0.5 CAD C:DC41460 2.7 53.6 0.5 CD1 C:PHE378 3.5 49.8 1.0 OD2 C:ASP388 3.5 50.8 1.0 O C:HOH2027 3.8 32.4 1.0 CZ C:PHE227 3.8 49.9 1.0 CE1 C:PHE378 4.0 50.6 1.0 CAN C:DC41460 4.0 53.7 0.5 CAG C:DC41460 4.0 53.6 0.5 NH2 C:ARG340 4.2 49.7 1.0 N C:GLU385 4.4 50.0 1.0 CZ C:ARG340 4.5 49.2 1.0 CB C:PHE384 4.5 51.7 1.0 CG C:PHE378 4.5 49.7 1.0 CAL C:DC41460 4.5 53.7 0.5 CA C:GLU385 4.5 49.5 1.0 FE C:FE2901 4.6 57.5 1.0 CE2 C:PHE227 4.6 50.6 1.0 NH1 C:ARG340 4.6 48.8 1.0 CG C:ASP388 4.6 50.6 1.0 OE1 C:GLU385 4.6 50.0 1.0 CD1 C:LEU333 4.7 57.4 1.0 CE1 C:PHE227 4.7 49.6 1.0 CB C:PHE378 4.8 48.7 1.0 C C:PHE384 4.9 50.4 1.0 CB C:GLU385 4.9 49.1 1.0

P.Kumar, M.Mohammadi, S.Dhindwal, T.T.Pham, J.T.Bolin, M.Sylvestre. Structural Insights Into the Metabolism of 2- Chlorodibenzofuran By An Evolved Biphenyl Dioxygenase. Biochem.Biophys.Res.Commun. V. 421 757 2012.
ISSN: ISSN 0006-291X
PubMed: 22546558
DOI: 10.1016/J.BBRC.2012.04.078