Chlorine in PDB 7szf: Structure of the Rieske Non-Heme Iron Oxygenase Gxta with Beta- Saxitoxinol Bound

The structure of Structure of the Rieske Non-Heme Iron Oxygenase Gxta with Beta- Saxitoxinol Bound, PDB code: 7szf 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)	46.19 / 1.79
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	74.73, 96.932, 80.809, 90, 106.97, 90
R / Rfree (%)	15.8 / 19.6

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

Chlorine binding site 1 out of 7 in the Structure of the Rieske Non-Heme Iron Oxygenase Gxta with Beta- Saxitoxinol 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 Beta- Saxitoxinol Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl809 b:48.8 occ:1.00 O A:HOH1108 2.8 47.8 1.0 O A:HOH949 2.9 40.8 1.0 N A:LYS140 3.2 21.8 1.0 CA A:HIS139 3.7 23.7 1.0 CB A:HIS139 3.8 24.4 1.0 CG A:LYS140 3.9 29.0 1.0 O A:LYS140 3.9 23.4 1.0 C A:HIS139 4.0 22.6 1.0 O A:HOH980 4.0 47.1 1.0 CA A:LYS140 4.3 23.5 1.0 NZ A:LYS140 4.5 50.1 1.0 CB A:LYS140 4.6 26.9 1.0 C A:LYS140 4.6 24.8 1.0 ND1 A:HIS139 4.6 29.8 1.0 O A:HOH1139 4.6 44.0 1.0 CG A:HIS139 4.6 29.9 1.0 N A:HIS139 5.0 22.6 1.0

Chlorine binding site 2 out of 7 in the Structure of the Rieske Non-Heme Iron Oxygenase Gxta with Beta- Saxitoxinol 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 Beta- Saxitoxinol Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl810 b:43.6 occ:1.00 O A:HOH1122 3.0 49.2 1.0 ND1 A:HIS222 3.2 32.0 1.0 ND2 A:ASN11 3.4 38.7 1.0 CD A:PRO223 3.7 22.6 1.0 CE1 A:HIS222 4.1 35.0 1.0 CD1 A:ILE7 4.1 41.6 1.0 CG A:HIS222 4.1 28.4 1.0 OD1 A:ASN11 4.2 34.5 1.0 CG A:ASN11 4.2 34.8 1.0 CB A:HIS222 4.2 22.6 1.0 CD1 A:LEU327 4.3 27.4 1.0 CD2 A:LEU327 4.3 24.8 1.0 CG1 A:ILE7 4.4 32.1 1.0 CA A:HIS222 4.4 25.2 1.0 CG A:PRO223 4.5 26.0 1.0 O A:HOH951 4.6 31.3 1.0 O A:SER221 4.7 27.3 1.0 OD1 A:ASN125 4.9 64.6 1.0 N A:PRO223 4.9 20.2 1.0 CG A:LEU327 5.0 26.1 1.0 O A:ILE7 5.0 27.6 1.0

Chlorine binding site 3 out of 7 in the Structure of the Rieske Non-Heme Iron Oxygenase Gxta with Beta- Saxitoxinol 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 Beta- Saxitoxinol Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl811 b:29.3 occ:1.00 O A:HOH990 3.0 27.0 1.0 N A:LEU224 3.0 19.8 1.0 O A:HOH1084 3.0 27.7 1.0 O A:HOH1026 3.1 26.6 1.0 CB A:HIS222 3.4 22.6 1.0 CA A:LEU224 3.6 19.1 1.0 CB A:LEU224 3.6 18.4 1.0 C A:LEU224 3.7 21.8 1.0 N A:CYS225 3.8 21.8 1.0 N A:PRO223 3.8 20.2 1.0 C A:HIS222 3.8 21.7 1.0 CE1 A:TYR13 3.9 19.8 1.0 C A:PRO223 4.1 21.6 1.0 CD A:PRO223 4.1 22.6 1.0 O A:HIS222 4.2 21.8 1.0 CA A:HIS222 4.2 25.2 1.0 CD1 A:TYR13 4.4 18.9 1.0 ND2 A:ASN11 4.4 38.7 1.0 O A:LEU224 4.4 20.1 1.0 O A:TRP12 4.4 21.1 1.0 CB A:CYS225 4.4 27.7 1.0 CA A:PRO223 4.5 22.2 1.0 CG A:LEU224 4.5 17.2 1.0 CG A:HIS222 4.5 28.4 1.0 CZ A:TYR13 4.6 21.2 1.0 CB A:ASN11 4.7 22.1 1.0 CA A:CYS225 4.7 17.4 1.0 OH A:TYR13 4.8 23.4 1.0 CG A:ASN11 4.9 34.8 1.0

Chlorine binding site 4 out of 7 in the Structure of the Rieske Non-Heme Iron Oxygenase Gxta with Beta- Saxitoxinol 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 Beta- Saxitoxinol Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl812 b:43.5 occ:1.00 O A:HOH1188 2.7 50.7 1.0 N A:HIS42 3.1 36.5 1.0 N A:ASN70 3.2 40.3 1.0 ND1 A:HIS42 3.3 42.1 1.0 N A:ASN69 3.5 40.0 1.0 CB A:SER41 3.6 35.2 1.0 CA A:SER41 3.7 31.0 1.0 O A:HOH1043 3.8 44.1 1.0 CB A:HIS42 3.9 39.4 1.0 C A:SER41 3.9 38.3 1.0 CG1 A:VAL67 3.9 30.9 1.0 CA A:ASN70 3.9 43.7 1.0 CA A:ASN69 4.0 43.9 1.0 CG A:HIS42 4.0 40.4 1.0 C A:ASN69 4.1 46.7 1.0 CA A:HIS42 4.1 40.7 1.0 C A:ALA68 4.1 31.8 1.0 CE1 A:HIS42 4.3 42.0 1.0 OD1 A:ASN70 4.3 65.0 1.0 OG A:SER41 4.4 41.0 1.0 CA A:ALA68 4.6 34.0 1.0 CG A:ASN70 4.6 55.0 1.0 N A:ALA68 4.7 29.4 1.0 O A:ALA68 4.8 33.7 1.0 CB A:ASN70 4.9 47.9 1.0 N A:GLU43 4.9 39.2 1.0 C A:VAL67 5.0 32.4 1.0 C A:HIS42 5.0 42.8 1.0

Chlorine binding site 5 out of 7 in the Structure of the Rieske Non-Heme Iron Oxygenase Gxta with Beta- Saxitoxinol 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 Beta- Saxitoxinol Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl508 b:50.8 occ:1.00 O B:HOH603 3.0 42.0 1.0 O B:HOH741 3.0 47.5 1.0 ND1 B:HIS222 3.1 39.1 1.0 ND2 B:ASN11 3.5 35.0 0.5 CD B:PRO223 3.9 27.9 1.0 CE1 B:HIS222 3.9 43.2 1.0 CG B:HIS222 4.1 39.0 1.0 CD2 B:LEU327 4.2 28.9 1.0 CD1 B:LEU327 4.3 26.6 1.0 CB B:HIS222 4.3 28.5 1.0 CG1 B:ILE7 4.3 37.6 1.0 CG B:ASN11 4.4 34.5 0.5 CD1 B:ILE7 4.4 47.6 1.0 CA B:HIS222 4.5 29.3 1.0 OD1 B:ASN11 4.5 36.2 0.5 CG B:PRO223 4.5 31.5 1.0 O B:SER221 4.8 32.2 1.0 ND2 B:ASN11 4.8 35.2 0.5 OD1 B:ASN125 4.9 51.4 1.0 CG B:LEU327 4.9 25.4 1.0 O B:HOH627 5.0 42.9 1.0

Chlorine binding site 6 out of 7 in the Structure of the Rieske Non-Heme Iron Oxygenase Gxta with Beta- Saxitoxinol 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 Beta- Saxitoxinol Bound within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl509 b:28.5 occ:1.00 O C:HOH891 2.3 36.9 1.0 N C:HIS42 3.2 23.6 1.0 N C:ASN70 3.2 21.2 1.0 ND1 C:HIS42 3.2 34.0 1.0 N C:ASN69 3.5 23.4 1.0 O C:HOH760 3.7 31.9 1.0 CB C:SER41 3.7 23.6 1.0 CG1 C:VAL67 3.8 23.7 1.0 CA C:SER41 3.8 19.9 1.0 CB C:HIS42 3.9 27.7 1.0 CA C:ASN70 4.0 22.9 1.0 CG C:HIS42 4.0 28.5 1.0 C C:SER41 4.0 22.2 1.0 C C:ALA68 4.0 21.8 1.0 CA C:ASN69 4.1 23.6 1.0 CA C:HIS42 4.1 28.5 1.0 C C:ASN69 4.2 26.9 1.0 CA C:ALA68 4.3 25.8 1.0 CE1 C:HIS42 4.3 34.9 1.0 N C:ALA68 4.4 19.5 1.0 C C:VAL67 4.6 21.9 1.0 OG C:SER41 4.7 28.7 1.0 O C:VAL67 4.7 21.1 1.0 O C:ALA68 4.8 23.4 1.0 CB C:ASN70 4.9 30.4 1.0

Chlorine binding site 7 out of 7 in the Structure of the Rieske Non-Heme Iron Oxygenase Gxta with Beta- Saxitoxinol 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 Beta- Saxitoxinol Bound within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl510 b:37.7 occ:1.00 N C:ASP95 3.1 26.8 1.0 C C:HIS93 3.2 20.7 1.0 O C:HOH850 3.3 44.5 1.0 CA C:HIS93 3.4 20.5 1.0 N C:PRO94 3.5 24.2 1.0 O C:HIS93 3.7 22.0 1.0 N C:MET96 3.7 25.3 1.0 CB C:ASP95 3.7 36.5 1.0 CA C:ASP95 3.7 33.0 1.0 CD C:PRO94 3.7 24.6 1.0 CB C:HIS93 3.8 17.4 1.0 C C:ASP95 3.9 34.7 1.0 C C:PRO94 4.2 30.7 1.0 CB C:MET96 4.3 26.1 1.0 CA C:PRO94 4.4 25.8 1.0 OD2 C:ASP95 4.4 47.7 1.0 CG C:ASP95 4.4 39.3 1.0 CG C:PRO94 4.5 33.5 1.0 CA C:MET96 4.5 24.4 1.0 O C:ASP95 4.8 36.1 1.0 N C:HIS93 4.8 19.3 1.0 CG C:HIS93 4.8 22.6 1.0 ND1 C:HIS93 4.9 24.0 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