Chlorine in PDB 5bwg: Structure of H200C Variant of Homoprotocatechuate 2,3-Dioxygenase From B.Fuscum at 1.75 Ang Resolution

The structure of Structure of H200C Variant of Homoprotocatechuate 2,3-Dioxygenase From B.Fuscum at 1.75 Ang Resolution, PDB code: 5bwg was solved by E.G.Kovaleva, J.D.Lipscomb, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.73 / 1.75
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	110.748, 150.627, 96.269, 90.00, 90.00, 90.00
R / Rfree (%)	14.5 / 17.9

The structure of Structure of H200C Variant of Homoprotocatechuate 2,3-Dioxygenase From B.Fuscum at 1.75 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 H200C Variant of Homoprotocatechuate 2,3-Dioxygenase From B.Fuscum at 1.75 Ang Resolution (pdb code 5bwg). 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 H200C Variant of Homoprotocatechuate 2,3-Dioxygenase From B.Fuscum at 1.75 Ang Resolution, PDB code: 5bwg:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structure of H200C Variant of Homoprotocatechuate 2,3-Dioxygenase From B.Fuscum at 1.75 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 H200C Variant of Homoprotocatechuate 2,3-Dioxygenase From B.Fuscum at 1.75 Ang Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:27.0 occ:1.00 CE1 A:HIS248 3.2 22.7 1.0 NH1 A:ARG293 3.2 24.6 1.0 NH1 A:ARG243 3.2 24.0 1.0 NH2 A:ARG243 3.3 21.5 1.0 ND1 A:HIS248 3.3 21.7 1.0 CB A:ARG293 3.5 20.6 1.0 CG A:ARG293 3.5 21.8 1.0 CD A:ARG293 3.6 23.2 1.0 CZ A:ARG243 3.7 21.3 1.0 O A:ARG293 3.7 22.1 1.0 CA A:ARG293 3.8 21.0 1.0 OH A:TYR257 3.9 23.9 1.0 C A:ARG293 4.1 21.1 1.0 CH2 A:TRP304 4.1 26.8 1.0 CZ2 A:TRP304 4.2 24.2 1.0 CZ A:ARG293 4.2 23.1 1.0 NE A:ARG293 4.4 22.7 1.0 NE2 A:HIS248 4.4 20.6 1.0 O A:HOH779 4.5 43.9 1.0 CG A:HIS248 4.5 23.0 1.0 O A:HOH504 4.5 29.6 1.0 CZ3 A:TRP304 4.8 26.9 1.0 CZ A:TYR257 4.8 21.2 1.0 CE2 A:TRP304 4.9 25.6 1.0 CE2 A:TYR257 4.9 21.1 1.0

Chlorine binding site 2 out of 4 in the Structure of H200C Variant of Homoprotocatechuate 2,3-Dioxygenase From B.Fuscum at 1.75 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 H200C Variant of Homoprotocatechuate 2,3-Dioxygenase From B.Fuscum at 1.75 Ang Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:24.3 occ:1.00 NH1 B:ARG243 3.2 20.1 1.0 CE1 B:HIS248 3.2 18.5 1.0 NH1 B:ARG293 3.2 22.7 1.0 NH2 B:ARG243 3.3 20.4 1.0 ND1 B:HIS248 3.3 19.5 1.0 CB B:ARG293 3.5 18.6 1.0 CG B:ARG293 3.6 20.2 1.0 CD B:ARG293 3.6 21.4 1.0 CZ B:ARG243 3.7 21.3 1.0 O B:ARG293 3.8 20.2 1.0 CA B:ARG293 3.8 18.1 1.0 OH B:TYR257 3.9 21.7 1.0 CH2 B:TRP304 4.1 25.3 1.0 C B:ARG293 4.1 18.3 1.0 CZ2 B:TRP304 4.2 26.1 1.0 CZ B:ARG293 4.2 20.8 1.0 NE B:ARG293 4.3 20.5 1.0 NE2 B:HIS248 4.4 19.0 1.0 CG B:HIS248 4.6 18.0 1.0 O B:HOH508 4.7 23.9 1.0 CZ3 B:TRP304 4.7 26.3 1.0 O B:HOH797 4.9 45.5 1.0 CZ B:TYR257 4.9 21.6 1.0 CE2 B:TRP304 4.9 23.4 1.0

Chlorine binding site 3 out of 4 in the Structure of H200C Variant of Homoprotocatechuate 2,3-Dioxygenase From B.Fuscum at 1.75 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 H200C Variant of Homoprotocatechuate 2,3-Dioxygenase From B.Fuscum at 1.75 Ang Resolution within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl402 b:28.3 occ:1.00 NH1 C:ARG293 3.2 27.1 1.0 NH1 C:ARG243 3.2 25.7 1.0 CE1 C:HIS248 3.2 21.4 1.0 NH2 C:ARG243 3.3 25.9 1.0 ND1 C:HIS248 3.4 21.2 1.0 CD C:ARG293 3.6 26.9 1.0 CB C:ARG293 3.6 25.2 1.0 CZ C:ARG243 3.7 24.6 1.0 CG C:ARG293 3.7 26.9 1.0 O C:ARG293 3.8 23.2 1.0 CA C:ARG293 3.8 25.4 1.0 OH C:TYR257 3.9 22.6 1.0 CH2 C:TRP304 4.1 26.2 1.0 C C:ARG293 4.2 24.4 1.0 CZ C:ARG293 4.2 25.3 1.0 CZ2 C:TRP304 4.2 25.7 1.0 NE C:ARG293 4.4 25.0 1.0 NE2 C:HIS248 4.4 21.6 1.0 CG C:HIS248 4.6 20.4 1.0 O C:HOH527 4.7 24.8 1.0 CZ3 C:TRP304 4.8 26.0 1.0 O C:HOH768 4.9 39.1 1.0 CZ C:TYR257 4.9 21.4 1.0 CE2 C:TRP304 5.0 24.1 1.0

Chlorine binding site 4 out of 4 in the Structure of H200C Variant of Homoprotocatechuate 2,3-Dioxygenase From B.Fuscum at 1.75 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 H200C Variant of Homoprotocatechuate 2,3-Dioxygenase From B.Fuscum at 1.75 Ang Resolution within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl402 b:24.9 occ:1.00 CE1 D:HIS248 3.1 19.8 1.0 NH1 D:ARG243 3.2 22.4 1.0 NH1 D:ARG293 3.2 20.5 1.0 NH2 D:ARG243 3.3 20.4 1.0 ND1 D:HIS248 3.3 19.9 1.0 CB D:ARG293 3.5 18.2 1.0 CG D:ARG293 3.6 20.6 1.0 CD D:ARG293 3.7 21.7 1.0 CZ D:ARG243 3.7 20.3 1.0 O D:ARG293 3.8 18.3 1.0 CA D:ARG293 3.8 17.6 1.0 OH D:TYR257 3.9 20.9 1.0 CH2 D:TRP304 4.1 23.1 1.0 C D:ARG293 4.1 18.7 1.0 CZ2 D:TRP304 4.2 22.3 1.0 CZ D:ARG293 4.3 20.3 1.0 NE2 D:HIS248 4.3 18.6 1.0 NE D:ARG293 4.4 21.2 1.0 CG D:HIS248 4.5 19.0 1.0 O D:HOH506 4.6 27.7 1.0 CZ3 D:TRP304 4.7 23.3 1.0 CZ D:TYR257 4.9 19.8 1.0 CE2 D:TRP304 4.9 20.2 1.0 CE2 D:TYR257 5.0 19.7 1.0

K.K.Meier, M.S.Rogers, E.G.Kovaleva, M.M.Mbughuni, E.L.Bominaar, J.D.Lipscomb, E.Munck. A Long-Lived Fe(III)-(Hydroperoxo) Intermediate in the Active H200C Variant of Homoprotocatechuate 2,3-Dioxygenase: Characterization By Mossbauer, Electron Paramagnetic Resonance, and Density Functional Theory Methods. Inorg.Chem. V. 54 10269 2015.
ISSN: ISSN 0020-1669
PubMed: 26485328
DOI: 10.1021/ACS.INORGCHEM.5B01576