Iron in PDB 6wn3: Structure of the Rieske Non-Heme Iron Oxygenase Sxtt

The structure of Structure of the Rieske Non-Heme Iron Oxygenase Sxtt, PDB code: 6wn3 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)	29.92 / 1.86
Space group	C 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	152.276, 159.577, 115.979, 90.00, 90.00, 90.00
R / Rfree (%)	17 / 19.8

The binding sites of Iron atom in the Structure of the Rieske Non-Heme Iron Oxygenase Sxtt (pdb code 6wn3). 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, PDB code: 6wn3:
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


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 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:23.7 occ:1.00 FE1 A:FES501 0.0 23.7 1.0 ND1 A:HIS57 2.2 23.1 1.0 ND1 A:HIS77 2.2 19.6 1.0 S2 A:FES501 2.2 24.6 1.0 S1 A:FES501 2.2 25.7 1.0 FE2 A:FES501 2.7 23.9 1.0 CE1 A:HIS77 3.1 23.9 1.0 CE1 A:HIS57 3.1 22.9 1.0 CG A:HIS77 3.1 21.3 1.0 CG A:HIS57 3.2 24.3 1.0 CB A:HIS77 3.4 23.3 1.0 CB A:HIS57 3.5 21.2 1.0 N A:HIS77 3.8 21.9 1.0 CB A:TYR76 4.2 23.5 1.0 CA A:HIS77 4.2 23.4 1.0 NE2 A:HIS77 4.2 22.5 1.0 CD2 A:HIS77 4.2 22.0 1.0 NE2 A:HIS57 4.2 22.7 1.0 CD2 A:HIS57 4.3 22.2 1.0 N A:ARG58 4.3 22.4 1.0 SG A:CYS74 4.3 23.9 0.5 CD2 A:TYR76 4.4 21.9 1.0 SG A:CYS55 4.4 23.7 1.0 CB A:ARG58 4.6 26.2 1.0 CG A:TYR76 4.6 25.4 1.0 CG A:ARG58 4.6 24.5 1.0 C A:TYR76 4.6 28.6 1.0 NE1 A:TRP79 4.6 22.0 1.0 CA A:HIS57 4.7 21.2 1.0 CD1 A:TRP79 4.7 22.6 1.0 CE2 A:TRP79 4.8 23.0 1.0 SG A:CYS74 4.8 24.3 0.5 C A:HIS57 4.8 24.6 1.0 CA A:TYR76 4.9 27.8 1.0 C A:HIS77 5.0 25.6 1.0 CG A:TRP79 5.0 24.3 1.0 CD2 A:TRP79 5.0 21.9 1.0

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


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 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:23.9 occ:1.00 FE2 A:FES501 0.0 23.9 1.0 SG A:CYS74 2.1 23.9 0.5 S1 A:FES501 2.2 25.7 1.0 S2 A:FES501 2.2 24.6 1.0 SG A:CYS55 2.4 23.7 1.0 SG A:CYS74 2.5 24.3 0.5 FE1 A:FES501 2.7 23.7 1.0 CB A:CYS74 3.2 22.7 0.5 CB A:CYS55 3.2 24.0 1.0 CB A:CYS74 3.2 22.9 0.5 CB A:HIS57 4.2 21.2 1.0 ND1 A:HIS57 4.4 23.1 1.0 CB A:TYR76 4.4 23.5 1.0 N A:HIS77 4.6 21.9 1.0 ND1 A:HIS77 4.6 19.6 1.0 CA A:CYS55 4.6 23.1 1.0 CA A:CYS74 4.6 24.4 0.5 CA A:CYS74 4.7 24.3 0.5 CB A:VAL60 4.8 26.1 1.0 CG A:HIS57 4.8 24.3 1.0 N A:ARG58 4.8 22.4 1.0 N A:TYR76 4.9 22.2 1.0

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


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 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe506 b:33.5 occ:1.00 NE2 A:HIS169 2.1 34.8 1.0 NE2 A:HIS164 2.1 30.9 1.0 O A:HOH784 2.2 40.4 1.0 OD1 A:ASP280 2.2 30.0 1.0 O A:HOH673 2.3 37.4 1.0 OD2 A:ASP280 2.4 33.8 1.0 CG A:ASP280 2.6 31.4 1.0 CD2 A:HIS169 3.1 34.0 1.0 CD2 A:HIS164 3.1 38.6 1.0 CE1 A:HIS164 3.1 37.8 1.0 CE1 A:HIS169 3.2 39.3 1.0 CB A:ASP280 4.1 27.2 1.0 OD1 A:ASN158 4.2 32.5 1.0 ND1 A:HIS164 4.2 34.5 1.0 CG A:HIS169 4.2 34.5 1.0 ND1 A:HIS169 4.2 35.9 1.0 CG A:HIS164 4.3 29.9 1.0 ND2 A:ASN158 4.3 30.9 1.0 CG2 A:THR276 4.4 37.1 0.5 CD1 A:ILE168 4.4 36.2 1.0 CE1 A:PHE165 4.4 39.5 1.0 O A:ASN158 4.5 31.2 1.0 CG A:ASN158 4.6 33.5 1.0 CD1 A:PHE165 4.7 36.6 1.0 O A:HOH822 4.7 50.2 1.0 O A:HOH601 4.8 57.2 1.0 O A:THR276 4.8 35.3 0.5 CA A:ASP280 4.9 27.7 1.0 CG1 A:ILE168 5.0 40.3 1.0 O A:THR276 5.0 35.3 0.5

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


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 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:28.7 occ:1.00 FE1 B:FES501 0.0 28.7 1.0 ND1 B:HIS77 2.2 28.4 1.0 S1 B:FES501 2.2 29.8 1.0 S2 B:FES501 2.2 29.4 1.0 ND1 B:HIS57 2.3 30.6 1.0 FE2 B:FES501 2.7 28.4 1.0 CE1 B:HIS77 3.1 26.6 1.0 CG B:HIS77 3.1 30.7 1.0 CG B:HIS57 3.2 31.7 1.0 CE1 B:HIS57 3.3 29.8 1.0 CB B:HIS57 3.4 29.1 1.0 CB B:HIS77 3.5 29.6 1.0 N B:HIS77 3.8 28.0 1.0 CB B:TYR76 4.1 25.7 1.0 CA B:HIS77 4.2 26.1 1.0 NE2 B:HIS77 4.2 28.3 1.0 CD2 B:HIS77 4.3 24.9 1.0 N B:ARG58 4.3 26.3 1.0 CD2 B:TYR76 4.4 25.8 1.0 SG B:CYS55 4.4 29.4 1.0 CD2 B:HIS57 4.4 33.6 1.0 NE2 B:HIS57 4.4 30.8 1.0 SG B:CYS74 4.4 28.2 0.5 CG B:TYR76 4.5 25.6 1.0 SG B:CYS74 4.6 27.7 0.5 C B:TYR76 4.6 29.1 1.0 NE1 B:TRP79 4.6 27.9 1.0 CB B:ARG58 4.6 28.6 1.0 CG B:ARG58 4.7 31.5 1.0 CA B:HIS57 4.7 26.1 1.0 CD1 B:TRP79 4.7 25.6 1.0 CE2 B:TRP79 4.8 31.7 1.0 C B:HIS57 4.9 29.8 1.0 CA B:TYR76 4.9 28.4 1.0 CG B:TRP79 4.9 26.2 1.0 CD2 B:TRP79 4.9 27.8 1.0 C B:HIS77 5.0 30.5 1.0

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


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 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:28.4 occ:1.00 FE2 B:FES501 0.0 28.4 1.0 SG B:CYS74 2.1 27.7 0.5 SG B:CYS74 2.1 28.2 0.5 S2 B:FES501 2.2 29.4 1.0 S1 B:FES501 2.2 29.8 1.0 SG B:CYS55 2.4 29.4 1.0 FE1 B:FES501 2.7 28.7 1.0 CB B:CYS74 3.0 27.5 0.5 CB B:CYS74 3.0 27.5 0.5 CB B:CYS55 3.2 25.3 1.0 CB B:TYR76 4.3 25.7 1.0 CB B:HIS57 4.3 29.1 1.0 CA B:CYS74 4.5 26.6 0.5 CA B:CYS74 4.5 26.6 0.5 N B:HIS77 4.5 28.0 1.0 ND1 B:HIS77 4.6 28.4 1.0 ND1 B:HIS57 4.7 30.6 1.0 CB B:VAL60 4.7 27.8 1.0 CA B:CYS55 4.7 27.6 1.0 N B:TYR76 4.7 27.8 1.0 C B:CYS74 4.9 29.7 0.5 C B:CYS74 4.9 29.7 0.5 N B:ARG58 4.9 26.3 1.0 CG B:HIS57 5.0 31.7 1.0

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


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 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe505 b:26.1 occ:1.00 NE2 B:HIS169 2.1 24.5 1.0 OD1 B:ASP280 2.2 29.5 1.0 O B:HOH727 2.2 29.2 1.0 NE2 B:HIS164 2.2 24.0 1.0 O B:HOH841 2.2 30.0 1.0 OD2 B:ASP280 2.3 30.4 1.0 CG B:ASP280 2.6 29.7 1.0 CD2 B:HIS169 3.0 21.6 1.0 CE1 B:HIS169 3.1 29.4 1.0 CD2 B:HIS164 3.1 25.0 1.0 CE1 B:HIS164 3.2 28.3 1.0 CB B:ASP280 4.1 22.8 1.0 ND1 B:HIS169 4.2 25.6 1.0 O B:HOH768 4.2 38.7 1.0 CG B:HIS169 4.2 24.2 1.0 ND2 B:ASN158 4.2 23.5 1.0 OD1 B:ASN158 4.3 26.1 1.0 CG B:HIS164 4.3 23.9 1.0 ND1 B:HIS164 4.3 25.1 1.0 O B:HOH935 4.3 31.8 1.0 CE1 B:PHE165 4.5 25.2 1.0 CD1 B:ILE168 4.5 26.5 1.0 O B:ASN158 4.6 23.9 1.0 CG B:ASN158 4.6 26.2 1.0 O B:HOH869 4.7 54.6 1.0 CD1 B:PHE165 4.7 25.1 1.0 O B:HOH826 4.8 46.6 1.0 O B:THR276 4.8 29.6 1.0 CA B:ASP280 4.9 23.7 1.0

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


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 within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe501 b:31.4 occ:1.00 FE1 C:FES501 0.0 31.4 1.0 S1 C:FES501 2.2 32.2 1.0 S2 C:FES501 2.2 33.7 1.0 SG C:CYS74 2.3 34.4 0.5 SG C:CYS55 2.3 32.5 1.0 SG C:CYS74 2.3 26.2 0.5 FE2 C:FES501 2.8 30.9 1.0 CB C:CYS55 3.2 29.8 1.0 CB C:CYS74 3.2 32.9 0.5 CB C:CYS74 3.2 32.9 0.5 CB C:HIS57 4.0 28.9 1.0 ND1 C:HIS57 4.5 31.2 1.0 CB C:TYR76 4.5 33.7 1.0 ND1 C:HIS77 4.5 32.1 1.0 CA C:CYS55 4.6 27.2 1.0 CA C:CYS74 4.7 35.0 0.5 CA C:CYS74 4.7 35.0 0.5 N C:HIS77 4.7 30.8 1.0 CG C:HIS57 4.8 30.6 1.0 CB C:VAL60 4.8 27.0 1.0 N C:ARG58 4.8 32.0 1.0 N C:TYR76 5.0 30.2 1.0 CB C:TRP79 5.0 27.6 1.0

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


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 within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe501 b:30.9 occ:1.00 FE2 C:FES501 0.0 30.9 1.0 ND1 C:HIS77 2.1 32.1 1.0 ND1 C:HIS57 2.1 31.2 1.0 S2 C:FES501 2.2 33.7 1.0 S1 C:FES501 2.2 32.2 1.0 FE1 C:FES501 2.8 31.4 1.0 CE1 C:HIS77 2.9 31.4 1.0 CG C:HIS57 3.1 30.6 1.0 CE1 C:HIS57 3.2 33.0 1.0 CG C:HIS77 3.2 29.8 1.0 CB C:HIS57 3.3 28.9 1.0 CB C:HIS77 3.6 28.5 1.0 N C:HIS77 3.9 30.8 1.0 NE2 C:HIS77 4.1 32.7 1.0 CB C:TYR76 4.2 33.7 1.0 CD2 C:HIS77 4.2 30.1 1.0 CD2 C:HIS57 4.2 31.8 1.0 N C:ARG58 4.2 32.0 1.0 NE2 C:HIS57 4.2 28.6 1.0 CA C:HIS77 4.4 29.2 1.0 SG C:CYS55 4.4 32.5 1.0 SG C:CYS74 4.4 34.4 0.5 CD2 C:TYR76 4.4 31.9 1.0 CB C:ARG58 4.5 25.4 1.0 CG C:TYR76 4.5 28.8 1.0 NE1 C:TRP79 4.6 29.5 1.0 CG C:ARG58 4.6 27.7 1.0 CA C:HIS57 4.6 27.8 1.0 SG C:CYS74 4.7 26.2 0.5 CD1 C:TRP79 4.7 28.9 1.0 C C:TYR76 4.7 36.1 1.0 CE2 C:TRP79 4.7 26.6 1.0 C C:HIS57 4.8 33.0 1.0 CG C:TRP79 5.0 31.0 1.0 CD2 C:TRP79 5.0 29.8 1.0 CA C:ARG58 5.0 26.9 1.0

Iron binding site 9 out of 9 in the Structure of the Rieske Non-Heme Iron Oxygenase Sxtt


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 within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe504 b:30.9 occ:1.00 NE2 C:HIS169 2.1 27.2 1.0 NE2 C:HIS164 2.1 27.6 1.0 O C:HOH735 2.2 45.2 1.0 OD1 C:ASP280 2.2 30.3 1.0 O C:HOH692 2.2 31.6 1.0 OD2 C:ASP280 2.4 35.3 1.0 CG C:ASP280 2.6 31.8 1.0 CE1 C:HIS164 3.0 32.3 1.0 CD2 C:HIS169 3.0 32.9 1.0 CE1 C:HIS169 3.1 33.3 1.0 CD2 C:HIS164 3.1 24.4 1.0 ND2 C:ASN158 4.1 27.7 1.0 ND1 C:HIS164 4.1 31.1 1.0 CB C:ASP280 4.1 31.3 1.0 ND1 C:HIS169 4.2 29.5 1.0 CG C:HIS169 4.2 31.9 1.0 CG C:HIS164 4.2 27.6 1.0 OD1 C:ASN158 4.3 31.7 1.0 CE1 C:PHE165 4.4 36.8 1.0 O C:ASN158 4.5 29.2 1.0 CD1 C:ILE168 4.5 33.9 1.0 CG C:ASN158 4.6 31.3 1.0 CD1 C:PHE165 4.7 33.7 1.0 O C:HOH680 4.7 51.6 1.0 O C:THR276 4.8 33.5 1.0 O C:HOH627 4.9 44.7 1.0 CA C:ASP280 4.9 30.9 1.0 CG1 C:ILE168 5.0 34.6 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.