Chlorine in PDB 7sze: Structure of the Rieske Non-Heme Iron Oxygenase Gxta with Saxitoxin Bound

The structure of Structure of the Rieske Non-Heme Iron Oxygenase Gxta with Saxitoxin Bound, PDB code: 7sze was solved by J.Bridwell-Rabb, J.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.26 / 1.74
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	74.978, 96.93, 80.672, 90, 106.91, 90
R / Rfree (%)	16.1 / 19.7

The structure of Structure of the Rieske Non-Heme Iron Oxygenase Gxta with Saxitoxin Bound also contains other interesting chemical elements:

Iron

(Fe)

9 atoms

The binding sites of Chlorine atom in the Structure of the Rieske Non-Heme Iron Oxygenase Gxta with Saxitoxin Bound (pdb code 7sze). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Structure of the Rieske Non-Heme Iron Oxygenase Gxta with Saxitoxin Bound, PDB code: 7sze:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in the Structure of the Rieske Non-Heme Iron Oxygenase Gxta with Saxitoxin Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of the Rieske Non-Heme Iron Oxygenase Gxta with Saxitoxin Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl507 b:49.0 occ:1.00 O A:HOH680 2.7 50.7 1.0 O A:HOH687 2.9 41.2 1.0 O A:HOH837 3.0 54.5 1.0 N A:LYS140 3.1 21.8 1.0 CA A:HIS139 3.6 20.8 1.0 O3 C:GOL506 3.8 54.8 1.0 CG A:LYS140 3.8 27.8 1.0 CB A:HIS139 3.8 23.1 1.0 NZ A:LYS140 3.9 64.0 1.0 O A:LYS140 3.9 22.3 1.0 C A:HIS139 3.9 25.1 1.0 CA A:LYS140 4.1 18.9 1.0 O A:HOH758 4.3 47.6 1.0 CB A:LYS140 4.4 25.1 1.0 C A:LYS140 4.5 20.9 1.0 ND1 A:HIS139 4.5 32.0 1.0 O A:HOH843 4.6 49.8 1.0 CG A:HIS139 4.7 29.6 1.0 C3 C:GOL506 4.7 55.5 1.0 CE A:LYS140 4.8 43.2 1.0 CD A:LYS140 4.8 37.0 1.0 N A:HIS139 4.9 18.9 1.0 O A:TYR138 4.9 24.1 1.0

Chlorine binding site 2 out of 8 in the Structure of the Rieske Non-Heme Iron Oxygenase Gxta with Saxitoxin Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of the Rieske Non-Heme Iron Oxygenase Gxta with Saxitoxin Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl508 b:29.0 occ:1.00 O A:HOH682 2.9 29.3 1.0 N A:LEU224 3.0 18.8 1.0 O A:HOH765 3.1 28.4 1.0 O A:HOH700 3.2 30.6 1.0 CB A:HIS222 3.4 24.9 1.0 CA A:LEU224 3.6 16.6 1.0 CB A:LEU224 3.6 19.5 1.0 C A:LEU224 3.7 19.3 1.0 N A:PRO223 3.8 19.8 1.0 C A:HIS222 3.8 19.9 1.0 N A:CYS225 3.8 18.5 1.0 CE1 A:TYR13 3.9 19.9 1.0 O A:HIS222 4.1 20.2 1.0 C A:PRO223 4.1 18.3 1.0 CD A:PRO223 4.2 19.0 1.0 CA A:HIS222 4.2 23.9 1.0 O A:TRP12 4.4 20.2 1.0 CD1 A:TYR13 4.4 19.9 1.0 ND2 A:ASN11 4.4 35.5 1.0 CB A:CYS225 4.4 23.2 1.0 O A:LEU224 4.4 20.0 1.0 CA A:PRO223 4.5 19.4 1.0 CG A:LEU224 4.5 16.9 1.0 CG A:HIS222 4.5 27.4 1.0 CZ A:TYR13 4.7 19.3 1.0 CB A:ASN11 4.7 22.4 1.0 CA A:CYS225 4.7 16.7 1.0 OH A:TYR13 4.9 21.7 1.0 CG A:ASN11 4.9 37.0 1.0

Chlorine binding site 3 out of 8 in the Structure of the Rieske Non-Heme Iron Oxygenase Gxta with Saxitoxin Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of the Rieske Non-Heme Iron Oxygenase Gxta with Saxitoxin Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl509 b:40.3 occ:1.00 O A:HOH866 2.8 52.5 1.0 N A:HIS42 3.1 31.6 1.0 ND1 A:HIS42 3.2 35.7 1.0 N A:ASN70 3.2 34.0 1.0 O A:HOH779 3.5 45.8 1.0 N A:ASN69 3.5 39.4 1.0 CB A:SER41 3.7 34.7 1.0 CB A:HIS42 3.8 38.0 1.0 CA A:SER41 3.8 28.6 1.0 CG1 A:VAL67 3.9 25.5 1.0 CG A:HIS42 3.9 35.5 1.0 CA A:ASN69 3.9 43.8 1.0 C A:SER41 3.9 34.1 1.0 CA A:HIS42 4.0 39.9 1.0 C A:ASN69 4.1 44.5 1.0 CA A:ASN70 4.1 36.1 1.0 C A:ALA68 4.2 29.5 1.0 CE1 A:HIS42 4.3 41.9 1.0 OG A:SER41 4.4 39.0 1.0 ND2 A:ASN70 4.6 64.5 1.0 CA A:ALA68 4.6 32.1 1.0 N A:ALA68 4.8 25.1 1.0 CG A:ASN70 4.8 54.9 1.0 N A:GLU43 4.9 36.7 1.0 C A:HIS42 4.9 38.1 1.0 O A:ALA68 4.9 35.8 1.0 C A:VAL67 5.0 26.4 1.0

Chlorine binding site 4 out of 8 in the Structure of the Rieske Non-Heme Iron Oxygenase Gxta with Saxitoxin Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of the Rieske Non-Heme Iron Oxygenase Gxta with Saxitoxin Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl508 b:51.0 occ:1.00 ND1 B:HIS222 3.0 38.3 1.0 O B:HOH790 3.1 51.0 1.0 ND2 B:ASN11 3.4 44.8 1.0 CD B:PRO223 3.7 27.2 1.0 CE1 B:HIS222 4.0 40.5 1.0 CG B:HIS222 4.0 31.9 1.0 CB B:HIS222 4.1 23.8 1.0 CD1 B:LEU327 4.2 29.0 1.0 CA B:HIS222 4.3 25.8 1.0 CD2 B:LEU327 4.4 28.2 1.0 CG B:ASN11 4.4 44.3 1.0 OD1 B:ASN11 4.4 58.3 1.0 CG1 B:ILE7 4.5 34.9 1.0 CD1 B:ILE7 4.5 47.2 1.0 CG B:PRO223 4.6 34.0 1.0 O B:SER221 4.7 31.8 1.0 ND2 B:ASN125 4.9 49.7 1.0 N B:PRO223 4.9 22.2 1.0 O B:HOH749 4.9 35.0 1.0 CG B:LEU327 4.9 24.6 1.0

Chlorine binding site 5 out of 8 in the Structure of the Rieske Non-Heme Iron Oxygenase Gxta with Saxitoxin Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure of the Rieske Non-Heme Iron Oxygenase Gxta with Saxitoxin Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl509 b:73.3 occ:1.00 O B:HOH868 2.7 65.1 1.0 O B:HOH795 3.2 47.6 1.0 NE B:ARG219 3.5 66.4 1.0 CD2 B:TYR227 3.8 30.9 1.0 CG B:TYR227 4.0 21.2 1.0 NH2 B:ARG219 4.2 61.9 1.0 CB B:TYR227 4.2 24.6 1.0 OG B:SER129 4.2 49.4 1.0 CZ B:ARG219 4.3 66.7 1.0 CE2 B:TYR227 4.3 33.0 1.0 CD B:ARG219 4.4 49.5 1.0 CG B:ARG219 4.5 40.7 1.0 CD1 B:TYR227 4.7 25.5 1.0 CB B:ARG219 4.7 27.2 1.0 O B:HOH788 4.8 34.6 1.0 O B:SER129 4.8 34.1 1.0 CZ B:TYR227 4.9 33.4 1.0

Chlorine binding site 6 out of 8 in the Structure of the Rieske Non-Heme Iron Oxygenase Gxta with Saxitoxin Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Structure of the Rieske Non-Heme Iron Oxygenase Gxta with Saxitoxin Bound within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl509 b:26.9 occ:1.00 O C:HOH908 2.9 51.7 1.0 ND1 C:HIS42 3.2 36.8 1.0 N C:HIS42 3.2 22.2 1.0 N C:ASN70 3.2 21.7 1.0 N C:ASN69 3.6 22.9 1.0 CB C:SER41 3.7 26.8 1.0 CG1 C:VAL67 3.8 20.0 1.0 O C:HOH757 3.8 31.7 1.0 CB C:HIS42 3.8 24.2 1.0 CA C:SER41 3.8 17.9 1.0 CG C:HIS42 3.9 26.8 1.0 CA C:ASN70 4.0 18.6 1.0 C C:SER41 4.0 22.3 1.0 C C:ALA68 4.1 21.2 1.0 CA C:HIS42 4.1 29.2 1.0 CA C:ASN69 4.2 23.5 1.0 C C:ASN69 4.2 24.2 1.0 CE1 C:HIS42 4.2 33.7 1.0 CA C:ALA68 4.3 23.0 1.0 N C:ALA68 4.5 18.6 1.0 OG C:SER41 4.6 29.2 1.0 C C:VAL67 4.7 19.1 1.0 O C:VAL67 4.8 20.8 1.0 CB C:ASN70 4.9 23.6 1.0 O C:ALA68 4.9 21.6 1.0

Chlorine binding site 7 out of 8 in the Structure of the Rieske Non-Heme Iron Oxygenase Gxta with Saxitoxin Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Structure of the Rieske Non-Heme Iron Oxygenase Gxta with Saxitoxin Bound within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl510 b:39.4 occ:1.00 N C:ASP95 3.1 24.1 1.0 C C:HIS93 3.3 20.5 1.0 CA C:HIS93 3.5 21.2 1.0 N C:PRO94 3.5 22.5 1.0 CB C:ASP95 3.5 36.6 1.0 O C:HOH832 3.6 50.2 1.0 N C:MET96 3.7 26.3 1.0 O C:HIS93 3.7 22.1 1.0 CA C:ASP95 3.7 38.7 1.0 CD C:PRO94 3.7 27.9 1.0 CB C:HIS93 3.8 19.2 1.0 C C:ASP95 3.9 37.3 1.0 C C:PRO94 4.2 29.1 1.0 CG C:ASP95 4.3 38.2 1.0 CB C:MET96 4.3 27.1 1.0 OD2 C:ASP95 4.4 56.1 1.0 CA C:PRO94 4.4 24.7 1.0 CG C:PRO94 4.5 31.6 1.0 CA C:MET96 4.5 24.2 1.0 O C:ASP95 4.8 35.2 1.0 CG C:HIS93 4.8 23.9 1.0 N C:HIS93 4.9 19.7 1.0 ND1 C:HIS93 4.9 25.2 1.0

Chlorine binding site 8 out of 8 in the Structure of the Rieske Non-Heme Iron Oxygenase Gxta with Saxitoxin Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Structure of the Rieske Non-Heme Iron Oxygenase Gxta with Saxitoxin Bound within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl511 b:70.5 occ:1.00 N C:ASN45 2.5 36.1 1.0 O C:HOH833 2.8 47.5 1.0 NH2 C:ARG40 3.2 27.5 1.0 CA C:GLN44 3.3 45.5 1.0 C C:GLN44 3.4 34.2 1.0 CA C:ASN45 3.4 34.1 1.0 OD1 C:ASN45 3.7 54.2 1.0 CB C:GLN44 3.8 55.2 1.0 CG C:PRO23 3.8 29.6 1.0 CZ C:ARG40 4.2 33.1 1.0 CG C:ASN45 4.3 54.4 1.0 O C:GLU43 4.4 31.6 1.0 NH1 C:ARG40 4.4 26.4 1.0 C C:ASN45 4.5 28.9 1.0 CB C:ASN45 4.5 38.7 1.0 N C:SER46 4.5 24.8 1.0 O C:GLN44 4.6 43.7 1.0 N C:GLN44 4.6 42.6 1.0 CD C:PRO23 4.7 24.0 1.0 O C:HOH884 4.7 58.0 1.0 C C:GLU43 5.0 38.1 1.0 CB C:PRO23 5.0 27.0 1.0

J.Liu, J.Tian, C.Perry, A.L.Lukowski, T.I.Doukov, A.R.H.Narayan, J.Bridwell-Rabb. Design Principles For Site-Selective Hydroxylation By A Rieske Oxygenase. Nat Commun V. 13 255 2022.
ISSN: ESSN 2041-1723
PubMed: 35017498
DOI: 10.1038/S41467-021-27822-3