Chlorine in PDB 6wnd: Structure of the Rieske Non-Heme Iron Oxygenase Gxta with Dideoxysaxitoxin Bound

The structure of Structure of the Rieske Non-Heme Iron Oxygenase Gxta with Dideoxysaxitoxin Bound, PDB code: 6wnd 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)	41.47 / 2.18
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	74.578, 96.976, 80.409, 90.00, 107.24, 90.00
R / Rfree (%)	16.8 / 20.8

The structure of Structure of the Rieske Non-Heme Iron Oxygenase Gxta with Dideoxysaxitoxin 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 Dideoxysaxitoxin Bound (pdb code 6wnd). 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 the Rieske Non-Heme Iron Oxygenase Gxta with Dideoxysaxitoxin Bound, PDB code: 6wnd:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structure of the Rieske Non-Heme Iron Oxygenase Gxta with Dideoxysaxitoxin 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 Dideoxysaxitoxin Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl508 b:44.0 occ:1.00 N A:ASN70 3.1 39.5 1.0 N A:HIS42 3.2 39.0 1.0 ND1 A:HIS42 3.3 38.6 1.0 N A:ASN69 3.5 37.6 1.0 CB A:SER41 3.7 42.3 1.0 CA A:SER41 3.8 38.0 1.0 CB A:HIS42 3.9 33.9 1.0 CA A:ASN70 3.9 44.4 1.0 CA A:ASN69 3.9 38.1 1.0 C A:ASN69 4.0 45.1 1.0 C A:SER41 4.0 33.3 1.0 CG1 A:VAL67 4.0 30.3 1.0 CG A:HIS42 4.0 41.6 1.0 CA A:HIS42 4.1 45.6 1.0 C A:ALA68 4.2 36.5 1.0 CE1 A:HIS42 4.4 37.9 1.0 OG A:SER41 4.5 45.5 1.0 ND2 A:ASN70 4.6 61.4 1.0 CG A:ASN70 4.6 54.6 1.0 CA A:ALA68 4.7 40.3 1.0 O A:VAL67 4.8 31.3 1.0 CB A:ASN70 4.9 45.9 1.0 N A:ALA68 4.9 39.3 1.0 OD1 A:ASN70 4.9 59.9 1.0 C A:VAL67 4.9 32.5 1.0 N A:GLU43 4.9 51.1 1.0 C A:HIS42 5.0 47.5 1.0 O A:ALA68 5.0 37.1 1.0

Chlorine binding site 2 out of 4 in the Structure of the Rieske Non-Heme Iron Oxygenase Gxta with Dideoxysaxitoxin 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 Dideoxysaxitoxin Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl509 b:46.1 occ:1.00 N A:GLN149 3.3 26.8 1.0 ND1 A:HIS285 3.3 49.6 1.0 CG2 A:ILE281 3.7 30.1 1.0 CB A:HIS285 3.8 30.9 1.0 CG A:HIS285 3.9 46.9 1.0 CB A:GLN149 3.9 37.6 1.0 CA A:ILE148 4.1 28.5 1.0 CA A:GLN149 4.1 35.1 1.0 CG A:GLN149 4.2 41.2 1.0 C A:ILE148 4.2 28.1 1.0 CG2 A:ILE148 4.3 25.8 1.0 CE1 A:HIS285 4.3 51.0 1.0 O A:LEU147 4.5 33.2 1.0 CA A:HIS285 4.5 32.5 1.0 C A:GLN149 4.6 27.8 1.0 CD A:GLN149 4.7 46.0 1.0 O A:GLN149 4.7 30.8 1.0 CB A:ILE148 4.8 29.3 1.0 O A:ILE281 4.9 29.2 1.0 NE2 A:GLN149 4.9 52.6 1.0 CD2 A:HIS285 5.0 48.0 1.0

Chlorine binding site 3 out of 4 in the Structure of the Rieske Non-Heme Iron Oxygenase Gxta with Dideoxysaxitoxin 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 Dideoxysaxitoxin Bound within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl510 b:31.9 occ:1.00 N C:HIS42 3.1 28.2 1.0 N C:ASN70 3.2 28.2 1.0 ND1 C:HIS42 3.3 34.2 1.0 CB C:SER41 3.5 33.6 1.0 N C:ASN69 3.6 25.3 1.0 CA C:SER41 3.7 27.0 1.0 CG1 C:VAL67 3.7 23.5 1.0 CB C:HIS42 3.8 33.1 1.0 OD1 C:ASN70 3.8 32.6 0.5 CA C:ASN70 3.9 30.1 0.5 CA C:ASN70 3.9 30.1 0.5 C C:SER41 3.9 27.9 1.0 O C:HOH679 4.0 31.8 1.0 CG C:HIS42 4.0 28.2 1.0 CA C:HIS42 4.1 34.9 1.0 CA C:ASN69 4.1 27.1 1.0 C C:ALA68 4.1 30.7 1.0 C C:ASN69 4.1 29.5 1.0 CA C:ALA68 4.4 22.7 1.0 CE1 C:HIS42 4.4 35.4 1.0 N C:ALA68 4.5 24.1 1.0 OG C:SER41 4.5 38.8 1.0 CG C:ASN70 4.5 33.3 0.5 C C:VAL67 4.8 27.2 1.0 CB C:ASN70 4.8 32.4 0.5 CB C:ASN70 4.8 32.4 0.5 O C:ALA68 4.9 27.9 1.0 O C:VAL67 4.9 26.1 1.0

Chlorine binding site 4 out of 4 in the Structure of the Rieske Non-Heme Iron Oxygenase Gxta with Dideoxysaxitoxin 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 Dideoxysaxitoxin Bound within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl511 b:42.0 occ:1.00 N C:GLN149 3.2 31.3 1.0 CD2 C:HIS285 3.5 44.4 1.0 CB C:HIS285 3.6 33.6 1.0 CG C:HIS285 3.8 42.9 1.0 CB C:GLN149 3.8 34.0 1.0 CG2 C:ILE281 3.9 34.0 1.0 CA C:ILE148 4.0 30.0 1.0 CA C:GLN149 4.0 30.4 1.0 C C:ILE148 4.1 30.5 1.0 CG C:GLN149 4.1 36.4 1.0 CG2 C:ILE148 4.2 27.0 1.0 CA C:HIS285 4.4 26.2 1.0 O C:LEU147 4.6 29.4 1.0 C C:GLN149 4.6 29.4 1.0 CB C:ILE148 4.7 26.9 1.0 O C:GLN149 4.7 32.0 1.0 O C:ILE281 4.7 25.0 1.0 NE2 C:HIS285 4.7 43.4 1.0 CD C:GLN149 4.9 44.4 1.0 N C:HIS285 4.9 29.1 1.0

J.Liu, A.Lukowski, A.R.H.Narayan, J.Bridwell-Rabb. Structural Basis For Divergent C-H Hydroxylation Selectivity in Two Rieske Oxygenases To Be Published.