Chlorine in PDB 3ojt: Structure of Native Fe-Containing Homoprotocatechuate 2,3-Dioxygenase at 1.70 Ang Resolution

The structure of Structure of Native Fe-Containing Homoprotocatechuate 2,3-Dioxygenase at 1.70 Ang Resolution, PDB code: 3ojt was solved by A.J.Fielding, E.G.Kovaleva, E.R.Farquhar, J.D.Lipscomb, L.Que Jr., with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	59.49 / 1.70
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	110.747, 151.229, 96.385, 90.00, 90.00, 90.00
R / Rfree (%)	16 / 18.8

The structure of Structure of Native Fe-Containing Homoprotocatechuate 2,3-Dioxygenase at 1.70 Ang Resolution also contains other interesting chemical elements:

Iron	(Fe)	4 atoms
Calcium	(Ca)	1 atom

The binding sites of Chlorine atom in the Structure of Native Fe-Containing Homoprotocatechuate 2,3-Dioxygenase at 1.70 Ang Resolution (pdb code 3ojt). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of Native Fe-Containing Homoprotocatechuate 2,3-Dioxygenase at 1.70 Ang Resolution, PDB code: 3ojt:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structure of Native Fe-Containing Homoprotocatechuate 2,3-Dioxygenase at 1.70 Ang Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Native Fe-Containing Homoprotocatechuate 2,3-Dioxygenase at 1.70 Ang Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl367 b:21.2 occ:1.00 O A:HOH1565 3.1 31.5 1.0 CE1 A:HIS248 3.2 13.9 1.0 ND1 A:HIS248 3.2 11.3 1.0 NH1 A:ARG243 3.2 16.9 1.0 NH1 A:ARG293 3.3 19.1 1.0 NH2 A:ARG243 3.3 17.0 1.0 CB A:ARG293 3.5 12.4 1.0 CG A:ARG293 3.5 14.6 1.0 CD A:ARG293 3.6 15.0 1.0 O A:ARG293 3.6 14.2 1.0 CA A:ARG293 3.7 12.8 1.0 CZ A:ARG243 3.8 16.5 1.0 OH A:TYR257 4.0 14.2 1.0 CH2 A:TRP304 4.0 18.4 1.0 C A:ARG293 4.1 12.2 1.0 CZ A:ARG293 4.2 14.3 1.0 CZ2 A:TRP304 4.2 15.7 1.0 NE2 A:HIS248 4.3 15.1 1.0 NE A:ARG293 4.4 13.9 1.0 CG A:HIS248 4.5 12.8 1.0 O A:HOH1518 4.6 13.7 1.0 CZ3 A:TRP304 4.8 19.7 1.0 CZ A:TYR257 5.0 14.2 1.0 CD2 A:HIS248 5.0 16.3 1.0

Chlorine binding site 2 out of 4 in the Structure of Native Fe-Containing Homoprotocatechuate 2,3-Dioxygenase at 1.70 Ang Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Native Fe-Containing Homoprotocatechuate 2,3-Dioxygenase at 1.70 Ang Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl370 b:18.1 occ:1.00 NH1 B:ARG293 3.1 15.6 1.0 O B:HOH1536 3.2 25.6 1.0 NH1 B:ARG243 3.2 15.1 1.0 NH2 B:ARG243 3.3 13.8 1.0 CE1 B:HIS248 3.3 13.4 1.0 ND1 B:HIS248 3.4 12.6 1.0 CG B:ARG293 3.5 13.6 1.0 CB B:ARG293 3.5 10.9 1.0 CD B:ARG293 3.6 14.4 1.0 CZ B:ARG243 3.7 14.3 1.0 O B:ARG293 3.8 12.8 1.0 CA B:ARG293 3.8 11.1 1.0 OH B:TYR257 4.0 13.9 1.0 CH2 B:TRP304 4.1 18.5 1.0 C B:ARG293 4.2 12.2 1.0 CZ B:ARG293 4.2 14.7 1.0 CZ2 B:TRP304 4.2 17.9 1.0 NE B:ARG293 4.4 13.6 1.0 NE2 B:HIS248 4.4 11.8 1.0 CG B:HIS248 4.6 10.9 1.0 O B:HOH1521 4.7 11.7 1.0 CZ3 B:TRP304 4.7 19.3 1.0 CE2 B:TRP304 5.0 15.0 1.0 CZ B:TYR257 5.0 13.4 1.0

Chlorine binding site 3 out of 4 in the Structure of Native Fe-Containing Homoprotocatechuate 2,3-Dioxygenase at 1.70 Ang Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Native Fe-Containing Homoprotocatechuate 2,3-Dioxygenase at 1.70 Ang Resolution within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl368 b:21.2 occ:1.00 NH1 C:ARG293 3.2 16.7 1.0 CE1 C:HIS248 3.2 16.6 1.0 NH1 C:ARG243 3.3 19.4 1.0 ND1 C:HIS248 3.3 13.3 1.0 NH2 C:ARG243 3.3 18.4 1.0 CB C:ARG293 3.6 15.7 1.0 CD C:ARG293 3.6 18.0 1.0 CG C:ARG293 3.7 17.2 1.0 CZ C:ARG243 3.8 16.6 1.0 O C:ARG293 3.8 15.0 1.0 CA C:ARG293 3.8 15.4 1.0 OH C:TYR257 4.0 13.9 1.0 CH2 C:TRP304 4.0 18.8 1.0 C C:ARG293 4.2 15.3 1.0 CZ2 C:TRP304 4.2 18.0 1.0 CZ C:ARG293 4.2 16.1 1.0 NE C:ARG293 4.3 17.1 1.0 NE2 C:HIS248 4.4 13.3 1.0 CG C:HIS248 4.6 14.1 1.0 O C:HOH1526 4.7 13.6 1.0 CZ3 C:TRP304 4.7 19.4 1.0

Chlorine binding site 4 out of 4 in the Structure of Native Fe-Containing Homoprotocatechuate 2,3-Dioxygenase at 1.70 Ang Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Native Fe-Containing Homoprotocatechuate 2,3-Dioxygenase at 1.70 Ang Resolution within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl367 b:18.7 occ:1.00 CE1 D:HIS248 3.2 11.3 1.0 NH1 D:ARG243 3.3 14.5 1.0 NH1 D:ARG293 3.3 15.6 1.0 ND1 D:HIS248 3.3 10.8 1.0 NH2 D:ARG243 3.3 13.1 1.0 O D:HOH1700 3.3 32.1 1.0 CB D:ARG293 3.4 11.6 1.0 CG D:ARG293 3.6 12.7 1.0 CD D:ARG293 3.6 13.5 1.0 CZ D:ARG243 3.7 12.0 1.0 CA D:ARG293 3.7 10.7 1.0 O D:ARG293 3.8 13.2 1.0 OH D:TYR257 4.0 14.1 1.0 CH2 D:TRP304 4.1 17.2 1.0 C D:ARG293 4.1 10.8 1.0 CZ2 D:TRP304 4.2 17.1 1.0 CZ D:ARG293 4.3 14.9 1.0 NE D:ARG293 4.4 13.8 1.0 NE2 D:HIS248 4.4 11.2 1.0 CG D:HIS248 4.5 12.1 1.0 CZ3 D:TRP304 4.7 18.4 1.0 O D:HOH1524 4.9 13.4 1.0 CZ D:TYR257 5.0 11.9 1.0 CE2 D:TRP304 5.0 13.3 1.0

A.J.Fielding, E.G.Kovaleva, E.R.Farquhar, J.D.Lipscomb, L.Que. A Hyperactive Cobalt-Substituted Extradiol-Cleaving Catechol Dioxygenase. J.Biol.Inorg.Chem. V. 16 341 2011.
ISSN: ISSN 0949-8257
PubMed: 21153851
DOI: 10.1007/S00775-010-0732-0