Iron in PDB 7szh: Structure of the Rieske Non-Heme Iron Oxygenase Sxtt with Beta- Saxitoxinol Bound

The structure of Structure of the Rieske Non-Heme Iron Oxygenase Sxtt with Beta- Saxitoxinol Bound, PDB code: 7szh 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)	48.63 / 1.79
Space group	C 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	153.282, 158.47, 115.839, 90, 90, 90
R / Rfree (%)	17.1 / 19.9

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

Chlorine

(Cl)

2 atoms

The binding sites of Iron atom in the Structure of the Rieske Non-Heme Iron Oxygenase Sxtt with Beta- Saxitoxinol Bound (pdb code 7szh). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 9 binding sites of Iron where determined in the Structure of the Rieske Non-Heme Iron Oxygenase Sxtt with Beta- Saxitoxinol Bound, PDB code: 7szh:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Iron binding site 1 out of 9 in the Structure of the Rieske Non-Heme Iron Oxygenase Sxtt with Beta- Saxitoxinol Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of the Rieske Non-Heme Iron Oxygenase Sxtt with Beta- Saxitoxinol Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:26.7 occ:1.00 FE1 A:FES501 0.0 26.7 1.0 ND1 A:HIS77 2.1 22.9 1.0 ND1 A:HIS57 2.2 30.1 1.0 S1 A:FES501 2.2 27.9 1.0 S2 A:FES501 2.2 26.9 1.0 FE2 A:FES501 2.7 26.2 1.0 CE1 A:HIS77 3.1 29.4 1.0 CG A:HIS77 3.1 27.8 1.0 CG A:HIS57 3.1 25.1 1.0 CE1 A:HIS57 3.2 28.1 1.0 CB A:HIS57 3.4 25.2 1.0 CB A:HIS77 3.5 26.2 1.0 N A:HIS77 3.7 25.0 1.0 CB A:TYR76 4.1 23.1 1.0 CA A:HIS77 4.2 26.4 1.0 NE2 A:HIS77 4.2 25.5 1.0 CD2 A:HIS77 4.2 27.2 1.0 NE2 A:HIS57 4.3 27.7 1.0 CD2 A:HIS57 4.3 28.0 1.0 N A:ARG58 4.3 26.5 1.0 CD2 A:TYR76 4.4 26.1 1.0 SG A:CYS55 4.5 26.8 1.0 CG A:TYR76 4.5 27.5 1.0 SG A:CYS74 4.5 29.0 1.0 CB A:ARG58 4.5 28.2 1.0 CG A:ARG58 4.6 32.5 1.0 C A:TYR76 4.6 28.0 1.0 NE1 A:TRP79 4.6 27.2 1.0 CA A:HIS57 4.7 30.2 1.0 CD1 A:TRP79 4.7 26.7 1.0 CE2 A:TRP79 4.8 28.0 1.0 C A:HIS57 4.8 29.2 1.0 CA A:TYR76 4.9 27.2 1.0 C A:HIS77 4.9 27.6 1.0

Iron binding site 2 out of 9 in the Structure of the Rieske Non-Heme Iron Oxygenase Sxtt with Beta- Saxitoxinol Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of the Rieske Non-Heme Iron Oxygenase Sxtt with Beta- Saxitoxinol Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:26.2 occ:1.00 FE2 A:FES501 0.0 26.2 1.0 S1 A:FES501 2.2 27.9 1.0 S2 A:FES501 2.2 26.9 1.0 SG A:CYS74 2.3 29.0 1.0 SG A:CYS55 2.4 26.8 1.0 FE1 A:FES501 2.7 26.7 1.0 CB A:CYS55 3.2 27.6 1.0 CB A:CYS74 3.2 27.2 1.0 CB A:HIS57 4.1 25.2 1.0 CB A:TYR76 4.4 23.1 1.0 ND1 A:HIS57 4.4 30.1 1.0 N A:HIS77 4.6 25.0 1.0 ND1 A:HIS77 4.6 22.9 1.0 CA A:CYS55 4.6 29.7 1.0 CA A:CYS74 4.7 28.1 1.0 CG A:HIS57 4.8 25.1 1.0 CB A:VAL60 4.8 30.8 1.0 N A:ARG58 4.8 26.5 1.0 N A:TYR76 4.9 26.3 1.0

Iron binding site 3 out of 9 in the Structure of the Rieske Non-Heme Iron Oxygenase Sxtt with Beta- Saxitoxinol Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Structure of the Rieske Non-Heme Iron Oxygenase Sxtt with Beta- Saxitoxinol Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe507 b:33.6 occ:1.00 NE2 A:HIS169 2.1 34.8 1.0 NE2 A:HIS164 2.1 36.4 1.0 O A:HOH764 2.1 47.4 1.0 OD1 A:ASP280 2.1 29.9 1.0 O A:HOH689 2.2 42.0 1.0 OD2 A:ASP280 2.4 35.1 1.0 CG A:ASP280 2.5 30.6 1.0 CD2 A:HIS169 3.0 35.8 1.0 CD2 A:HIS164 3.0 34.2 1.0 CE1 A:HIS164 3.1 37.5 1.0 CE1 A:HIS169 3.1 35.6 1.0 CB A:ASP280 4.1 28.4 1.0 OD1 A:ASN158 4.1 36.3 1.0 ND2 A:ASN158 4.1 32.0 1.0 CG A:HIS169 4.2 31.4 1.0 ND1 A:HIS164 4.2 38.2 1.0 CG A:HIS164 4.2 33.3 1.0 ND1 A:HIS169 4.2 35.6 1.0 CD1 A:ILE168 4.4 39.8 1.0 O A:ASN158 4.4 35.6 1.0 CE1 A:PHE165 4.5 38.9 1.0 CG A:ASN158 4.5 33.8 1.0 O A:HOH607 4.6 61.5 1.0 O A:HOH706 4.6 49.4 1.0 CD1 A:PHE165 4.7 40.2 1.0 CA A:ASP280 4.8 32.0 1.0 CG1 A:ILE168 4.9 40.0 1.0 O A:THR276 4.9 33.5 1.0

Iron binding site 4 out of 9 in the Structure of the Rieske Non-Heme Iron Oxygenase Sxtt with Beta- Saxitoxinol Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Structure of the Rieske Non-Heme Iron Oxygenase Sxtt with Beta- Saxitoxinol Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe1202 b:29.7 occ:1.00 FE1 B:FES1202 0.0 29.7 1.0 ND1 B:HIS77 2.1 30.3 1.0 S1 B:FES1202 2.2 32.4 1.0 ND1 B:HIS57 2.2 32.7 1.0 S2 B:FES1202 2.2 30.3 1.0 FE2 B:FES1202 2.8 29.4 1.0 CE1 B:HIS77 3.0 31.3 1.0 CG B:HIS77 3.1 30.0 1.0 CG B:HIS57 3.1 31.5 1.0 CE1 B:HIS57 3.2 31.5 1.0 CB B:HIS57 3.3 30.4 1.0 CB B:HIS77 3.5 27.6 1.0 N B:HIS77 3.8 28.6 1.0 NE2 B:HIS77 4.1 27.9 1.0 CB B:TYR76 4.1 24.8 1.0 CA B:HIS77 4.2 28.6 1.0 CD2 B:HIS77 4.2 30.4 1.0 N B:ARG58 4.2 28.5 1.0 CD2 B:HIS57 4.3 34.7 1.0 NE2 B:HIS57 4.3 31.2 1.0 CD2 B:TYR76 4.4 27.2 1.0 SG B:CYS55 4.5 30.2 1.0 CB B:ARG58 4.5 34.2 1.0 CG B:TYR76 4.5 28.5 1.0 CG B:ARG58 4.5 31.4 1.0 SG B:CYS74 4.5 31.5 1.0 C B:TYR76 4.6 30.3 1.0 CA B:HIS57 4.6 31.3 1.0 NE1 B:TRP79 4.6 30.8 1.0 C B:HIS57 4.7 34.8 1.0 CD1 B:TRP79 4.8 31.5 1.0 CE2 B:TRP79 4.8 30.6 1.0 CA B:TYR76 4.9 27.1 1.0 C B:HIS77 5.0 29.1 1.0 CA B:ARG58 5.0 27.5 1.0 CG B:TRP79 5.0 32.6 1.0

Iron binding site 5 out of 9 in the Structure of the Rieske Non-Heme Iron Oxygenase Sxtt with Beta- Saxitoxinol Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Structure of the Rieske Non-Heme Iron Oxygenase Sxtt with Beta- Saxitoxinol Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe1202 b:29.4 occ:1.00 FE2 B:FES1202 0.0 29.4 1.0 S2 B:FES1202 2.2 30.3 1.0 S1 B:FES1202 2.2 32.4 1.0 SG B:CYS74 2.3 31.5 1.0 SG B:CYS55 2.4 30.2 1.0 FE1 B:FES1202 2.8 29.7 1.0 CB B:CYS55 3.1 28.6 1.0 CB B:CYS74 3.2 29.4 1.0 CB B:HIS57 4.1 30.4 1.0 CB B:TYR76 4.4 24.8 1.0 ND1 B:HIS57 4.6 32.7 1.0 ND1 B:HIS77 4.6 30.3 1.0 CA B:CYS55 4.6 29.5 1.0 N B:HIS77 4.6 28.6 1.0 CA B:CYS74 4.6 28.8 1.0 CB B:VAL60 4.8 31.4 1.0 N B:ARG58 4.8 28.5 1.0 CG B:HIS57 4.8 31.5 1.0 N B:TYR76 4.9 28.8 1.0 N B:HIS57 5.0 28.8 1.0

Iron binding site 6 out of 9 in the Structure of the Rieske Non-Heme Iron Oxygenase Sxtt with Beta- Saxitoxinol Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Structure of the Rieske Non-Heme Iron Oxygenase Sxtt with Beta- Saxitoxinol Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe1213 b:27.0 occ:1.00 NE2 B:HIS169 2.1 25.5 1.0 NE2 B:HIS164 2.1 27.0 1.0 O B:HOH1456 2.1 33.0 1.0 OD1 B:ASP280 2.2 29.3 1.0 O B:HOH1457 2.3 36.1 1.0 OD2 B:ASP280 2.3 34.5 1.0 CG B:ASP280 2.6 31.7 1.0 CE1 B:HIS169 3.0 27.2 1.0 CD2 B:HIS164 3.1 26.9 1.0 CD2 B:HIS169 3.1 24.1 1.0 CE1 B:HIS164 3.1 30.6 1.0 O B:HOH1311 3.9 34.4 0.4 CB B:ASP280 4.1 25.9 1.0 ND2 B:ASN158 4.1 26.9 1.0 OD1 B:ASN158 4.2 30.2 1.0 ND1 B:HIS169 4.2 31.1 1.0 O B:HOH1301 4.2 42.1 0.4 ND1 B:HIS164 4.2 29.4 1.0 CG B:HIS169 4.2 25.4 1.0 CG B:HIS164 4.2 25.0 1.0 CD1 B:ILE168 4.4 31.6 1.0 CG B:ASN158 4.5 29.8 1.0 O B:ASN158 4.5 27.9 1.0 O B:HOH1366 4.6 47.3 1.0 CE1 B:PHE165 4.6 32.3 1.0 CD1 B:PHE165 4.8 27.4 1.0 C6 B:D821212 4.8 40.0 0.6 C5 B:D821212 4.8 36.7 0.6 O B:HOH1303 4.9 66.1 1.0 CA B:ASP280 4.9 25.3 1.0 O B:THR276 4.9 30.4 1.0 N4 B:D821212 4.9 49.7 0.6

Iron binding site 7 out of 9 in the Structure of the Rieske Non-Heme Iron Oxygenase Sxtt with Beta- Saxitoxinol Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Structure of the Rieske Non-Heme Iron Oxygenase Sxtt with Beta- Saxitoxinol Bound within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe501 b:33.0 occ:1.00 FE1 C:FES501 0.0 33.0 1.0 S1 C:FES501 2.2 33.9 1.0 S2 C:FES501 2.2 35.3 1.0 SG C:CYS74 2.3 34.4 1.0 SG C:CYS55 2.3 34.1 1.0 FE2 C:FES501 2.8 32.9 1.0 CB C:CYS74 3.2 35.3 1.0 CB C:CYS55 3.2 33.9 1.0 CB C:HIS57 4.1 35.7 1.0 CB C:TYR76 4.5 32.0 1.0 ND1 C:HIS57 4.6 33.7 1.0 ND1 C:HIS77 4.6 35.0 1.0 CA C:CYS55 4.6 29.2 1.0 CA C:CYS74 4.7 34.8 1.0 N C:HIS77 4.7 32.7 1.0 N C:ARG58 4.7 33.0 1.0 CB C:VAL60 4.8 32.8 1.0 CG C:HIS57 4.8 33.9 1.0 N C:TYR76 5.0 35.6 1.0

Iron binding site 8 out of 9 in the Structure of the Rieske Non-Heme Iron Oxygenase Sxtt with Beta- Saxitoxinol Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Structure of the Rieske Non-Heme Iron Oxygenase Sxtt with Beta- Saxitoxinol Bound within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe501 b:32.9 occ:1.00 FE2 C:FES501 0.0 32.9 1.0 ND1 C:HIS77 2.1 35.0 1.0 S2 C:FES501 2.2 35.3 1.0 S1 C:FES501 2.2 33.9 1.0 ND1 C:HIS57 2.2 33.7 1.0 FE1 C:FES501 2.8 33.0 1.0 CE1 C:HIS77 3.0 34.3 1.0 CG C:HIS77 3.1 36.8 1.0 CG C:HIS57 3.1 33.9 1.0 CE1 C:HIS57 3.3 34.5 1.0 CB C:HIS57 3.3 35.7 1.0 CB C:HIS77 3.5 33.1 1.0 N C:HIS77 3.8 32.7 1.0 NE2 C:HIS77 4.1 37.3 1.0 CB C:TYR76 4.1 32.0 1.0 N C:ARG58 4.2 33.0 1.0 CD2 C:HIS77 4.2 35.5 1.0 CA C:HIS77 4.3 33.7 1.0 CD2 C:HIS57 4.3 34.1 1.0 NE2 C:HIS57 4.3 34.6 1.0 CD2 C:TYR76 4.4 33.5 1.0 CB C:ARG58 4.4 32.0 1.0 SG C:CYS55 4.4 34.1 1.0 CG C:TYR76 4.5 30.4 1.0 CG C:ARG58 4.5 33.5 1.0 SG C:CYS74 4.6 34.4 1.0 NE1 C:TRP79 4.6 32.1 1.0 CA C:HIS57 4.6 30.1 1.0 C C:TYR76 4.7 33.8 1.0 CD1 C:TRP79 4.7 32.5 1.0 C C:HIS57 4.8 35.6 1.0 CE2 C:TRP79 4.8 32.7 1.0 CA C:ARG58 4.9 28.3 1.0 CA C:TYR76 5.0 35.7 1.0 CG C:TRP79 5.0 34.9 1.0

Iron binding site 9 out of 9 in the Structure of the Rieske Non-Heme Iron Oxygenase Sxtt with Beta- Saxitoxinol Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 9 of Structure of the Rieske Non-Heme Iron Oxygenase Sxtt with Beta- Saxitoxinol Bound within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe511 b:30.0 occ:1.00 O C:HOH697 1.9 43.5 1.0 OD1 C:ASP280 2.1 33.3 1.0 NE2 C:HIS164 2.1 28.0 1.0 NE2 C:HIS169 2.1 28.3 1.0 O C:HOH710 2.1 34.7 1.0 OD2 C:ASP280 2.4 33.0 1.0 CG C:ASP280 2.5 29.4 1.0 CE1 C:HIS164 3.0 32.2 1.0 CE1 C:HIS169 3.1 34.0 1.0 CD2 C:HIS164 3.1 28.9 1.0 CD2 C:HIS169 3.1 33.2 1.0 ND2 C:ASN158 4.0 30.8 1.0 CB C:ASP280 4.1 30.8 1.0 ND1 C:HIS164 4.1 31.5 1.0 OD1 C:ASN158 4.2 33.5 1.0 ND1 C:HIS169 4.2 29.1 1.0 CG C:HIS164 4.2 27.9 1.0 CG C:HIS169 4.2 32.8 1.0 CD1 C:ILE168 4.3 35.0 1.0 CE1 C:PHE165 4.4 39.3 1.0 CG C:ASN158 4.5 32.8 1.0 O C:ASN158 4.5 31.1 1.0 O C:HOH649 4.5 42.6 1.0 CD1 C:PHE165 4.7 36.3 1.0 O C:HOH611 4.7 57.2 1.0 CA C:ASP280 4.8 29.7 1.0 CG1 C:ILE168 4.8 34.2 1.0 O C:THR276 4.9 31.6 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