Iron in PDB 6wnc: Structure of the Rieske Non-Heme Iron Oxygenase Gxta

The structure of Structure of the Rieske Non-Heme Iron Oxygenase Gxta, PDB code: 6wnc 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)	38.65 / 2.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	74.730, 96.932, 80.809, 90.00, 106.97, 90.00
R / Rfree (%)	19.4 / 21.9

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


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 Gxta within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:31.2 occ:1.00 FE1 A:FES501 0.0 31.2 1.0 ND1 A:HIS57 2.1 29.8 1.0 ND1 A:HIS77 2.1 30.7 1.0 S1 A:FES501 2.2 31.9 1.0 S2 A:FES501 2.2 27.5 1.0 FE2 A:FES501 2.8 27.2 1.0 CE1 A:HIS57 3.0 34.0 1.0 CG A:HIS77 3.1 32.6 1.0 CG A:HIS57 3.1 33.1 1.0 CE1 A:HIS77 3.1 31.9 1.0 CB A:HIS77 3.4 31.9 1.0 CB A:HIS57 3.4 29.7 1.0 N A:HIS77 3.8 31.6 1.0 CA A:HIS77 4.2 29.6 1.0 NE2 A:HIS57 4.2 32.0 1.0 NE2 A:HIS77 4.2 35.9 1.0 CD2 A:HIS57 4.2 29.3 1.0 CD2 A:HIS77 4.2 30.4 1.0 N A:ARG58 4.3 28.8 1.0 SG A:CYS55 4.3 30.9 1.0 CD2 A:TYR76 4.3 27.3 1.0 CB A:TYR76 4.3 27.0 1.0 SG A:CYS74 4.5 33.3 1.0 CG A:TYR76 4.6 33.4 1.0 CB A:ARG58 4.6 37.2 1.0 C A:TYR76 4.6 35.1 1.0 CG A:ARG58 4.6 29.5 1.0 NE1 A:TRP79 4.6 32.7 1.0 CE2 A:TRP79 4.7 29.0 1.0 CA A:HIS57 4.7 34.6 1.0 C A:HIS57 4.8 34.2 1.0 CD1 A:TRP79 4.9 28.7 1.0 CD2 A:TRP79 4.9 32.2 1.0

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


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 Gxta within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:27.2 occ:1.00 FE2 A:FES501 0.0 27.2 1.0 SG A:CYS55 2.2 30.9 1.0 SG A:CYS74 2.2 33.3 1.0 S2 A:FES501 2.2 27.5 1.0 S1 A:FES501 2.2 31.9 1.0 FE1 A:FES501 2.8 31.2 1.0 CB A:CYS74 3.1 29.5 1.0 CB A:CYS55 3.1 25.9 1.0 CB A:HIS57 4.1 29.7 1.0 ND1 A:HIS57 4.5 29.8 1.0 CB A:TYR76 4.5 27.0 1.0 CA A:CYS74 4.5 31.5 1.0 CA A:CYS55 4.5 35.5 1.0 N A:HIS77 4.6 31.6 1.0 ND1 A:HIS77 4.7 30.7 1.0 CB A:VAL60 4.7 34.6 1.0 CG A:HIS57 4.8 33.1 1.0 N A:ARG58 4.8 28.8 1.0 N A:TYR76 5.0 26.9 1.0

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


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 Gxta within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe503 b:35.7 occ:1.00 NE2 A:HIS169 2.1 40.0 1.0 O A:HOH675 2.2 41.9 1.0 NE2 A:HIS164 2.2 36.3 1.0 OD2 A:ASP280 2.2 43.4 1.0 O A:HOH652 2.2 38.6 1.0 OD1 A:ASP280 2.3 45.5 1.0 CG A:ASP280 2.5 40.4 1.0 CD2 A:HIS169 3.0 43.5 1.0 CE1 A:HIS164 3.1 39.0 1.0 CE1 A:HIS169 3.1 36.1 1.0 CD2 A:HIS164 3.2 39.3 1.0 O A:HOH697 3.7 55.3 1.0 ND2 A:ASN158 3.9 32.9 1.0 CB A:ASP280 4.1 28.1 1.0 OD1 A:ASN158 4.1 32.9 1.0 ND1 A:HIS169 4.2 40.7 1.0 CG A:HIS169 4.2 47.7 1.0 ND1 A:HIS164 4.2 42.2 1.0 CG A:HIS164 4.3 32.9 1.0 CD1 A:ILE168 4.4 45.3 1.0 CG A:ASN158 4.4 36.4 1.0 O A:ASN158 4.6 31.0 1.0 CE1 A:PHE165 4.8 62.4 1.0 CD1 A:PHE165 4.9 55.0 1.0 CG1 A:ILE168 4.9 39.5 1.0 CA A:ASP280 4.9 31.6 1.0

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


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 Gxta within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:32.9 occ:1.00 FE1 B:FES501 0.0 32.9 1.0 SG B:CYS74 1.9 31.3 0.5 S2 B:FES501 2.2 35.4 1.0 S1 B:FES501 2.2 31.0 1.0 SG B:CYS55 2.4 35.1 1.0 SG B:CYS74 2.6 30.6 0.5 FE2 B:FES501 2.9 33.2 1.0 CB B:CYS74 3.1 29.7 0.5 CB B:CYS55 3.2 31.8 1.0 CB B:CYS74 3.2 29.6 0.5 CB B:HIS57 4.2 34.4 1.0 CB B:TYR76 4.4 33.0 1.0 CA B:CYS74 4.5 36.3 0.5 ND1 B:HIS57 4.6 34.4 1.0 CA B:CYS55 4.6 30.4 1.0 ND1 B:HIS77 4.7 34.6 1.0 CA B:CYS74 4.7 36.4 0.5 N B:HIS77 4.7 35.9 1.0 N B:ARG58 4.8 34.6 1.0 CG B:HIS57 4.9 35.0 1.0 N B:TYR76 4.9 32.2 1.0 C B:CYS74 4.9 34.7 0.5 CB B:VAL60 4.9 27.3 1.0 C B:CYS55 4.9 38.7 1.0

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


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 Gxta within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:33.2 occ:1.00 FE2 B:FES501 0.0 33.2 1.0 ND1 B:HIS77 2.2 34.6 1.0 ND1 B:HIS57 2.2 34.4 1.0 S2 B:FES501 2.2 35.4 1.0 S1 B:FES501 2.2 31.0 1.0 FE1 B:FES501 2.9 32.9 1.0 CE1 B:HIS77 3.0 36.2 1.0 CG B:HIS77 3.0 40.0 1.0 CE1 B:HIS57 3.2 34.6 1.0 CG B:HIS57 3.2 35.0 1.0 CB B:HIS77 3.4 37.7 1.0 CB B:HIS57 3.5 34.4 1.0 N B:HIS77 3.9 35.9 1.0 NE2 B:HIS77 4.0 37.9 1.0 SG B:CYS74 4.1 31.3 0.5 CD2 B:HIS77 4.1 32.8 1.0 CB B:TYR76 4.1 33.0 1.0 CA B:HIS77 4.2 38.5 1.0 NE2 B:HIS57 4.3 33.7 1.0 CD2 B:HIS57 4.3 32.7 1.0 N B:ARG58 4.4 34.6 1.0 CG B:ARG58 4.4 37.9 1.0 CB B:ARG58 4.5 36.3 1.0 CG B:TYR76 4.5 33.8 1.0 CD2 B:TYR76 4.5 35.9 1.0 NE1 B:TRP79 4.5 36.9 1.0 SG B:CYS55 4.5 35.1 1.0 C B:TYR76 4.6 35.5 1.0 CE2 B:TRP79 4.7 31.2 1.0 CA B:HIS57 4.7 33.6 1.0 CD1 B:TRP79 4.8 30.3 1.0 C B:HIS57 4.8 41.8 1.0 CA B:TYR76 4.9 30.4 1.0

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


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 Gxta within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe502 b:32.7 occ:1.00 NE2 B:HIS169 2.0 31.1 1.0 O B:HOH649 2.1 37.2 1.0 O B:HOH644 2.1 43.4 1.0 OD1 B:ASP280 2.1 31.7 1.0 NE2 B:HIS164 2.2 30.3 1.0 OD2 B:ASP280 2.6 35.2 1.0 CG B:ASP280 2.7 36.4 1.0 CE1 B:HIS164 2.9 30.3 1.0 CE1 B:HIS169 2.9 33.2 1.0 CD2 B:HIS169 3.1 36.8 1.0 CD2 B:HIS164 3.3 30.7 1.0 OD1 B:ASN158 3.9 42.5 1.0 ND2 B:ASN158 4.0 27.0 1.0 CD1 B:ILE168 4.1 37.6 1.0 ND1 B:HIS169 4.1 30.9 1.0 ND1 B:HIS164 4.1 34.7 1.0 CG B:HIS169 4.2 36.2 1.0 CB B:ASP280 4.2 30.1 1.0 CG B:HIS164 4.3 28.8 1.0 CG B:ASN158 4.3 36.6 1.0 CG1 B:VAL276 4.4 31.5 1.0 O B:ASN158 4.4 30.7 1.0 CG1 B:ILE168 4.7 31.4 1.0 O B:VAL276 4.8 29.9 1.0 CE1 B:PHE165 4.8 39.1 1.0 CA B:ASP280 4.9 29.5 1.0 CD1 B:PHE165 4.9 40.2 1.0

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


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 Gxta within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe501 b:26.5 occ:1.00 FE1 C:FES501 0.0 26.5 1.0 SG C:CYS55 2.1 31.0 1.0 S2 C:FES501 2.2 30.8 1.0 S1 C:FES501 2.2 27.1 1.0 SG C:CYS74 2.4 32.9 0.5 SG C:CYS74 2.5 22.2 0.5 FE2 C:FES501 2.7 32.1 1.0 CB C:CYS74 3.1 27.3 0.5 CB C:CYS55 3.2 29.3 1.0 CB C:CYS74 3.2 29.7 0.5 CB C:HIS57 4.2 28.6 1.0 CB C:TYR76 4.3 30.2 1.0 ND1 C:HIS57 4.3 31.4 1.0 CA C:CYS74 4.5 29.5 0.5 CA C:CYS55 4.5 28.0 1.0 ND1 C:HIS77 4.6 27.3 1.0 CA C:CYS74 4.6 29.6 0.5 N C:HIS77 4.6 36.8 1.0 CG C:HIS57 4.8 27.8 1.0 N C:ARG58 4.8 33.0 1.0 O C:CYS55 4.9 33.4 1.0 C C:CYS55 4.9 27.4 1.0 N C:TYR76 4.9 26.8 1.0 C C:CYS74 5.0 27.5 0.5

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


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 Gxta within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe501 b:32.1 occ:1.00 FE2 C:FES501 0.0 32.1 1.0 ND1 C:HIS77 2.1 27.3 1.0 ND1 C:HIS57 2.1 31.4 1.0 S2 C:FES501 2.2 30.8 1.0 S1 C:FES501 2.2 27.1 1.0 FE1 C:FES501 2.7 26.5 1.0 CE1 C:HIS57 3.0 28.9 1.0 CE1 C:HIS77 3.0 28.5 1.0 CG C:HIS77 3.1 23.9 1.0 CG C:HIS57 3.2 27.8 1.0 CB C:HIS77 3.5 28.3 1.0 CB C:HIS57 3.6 28.6 1.0 N C:HIS77 3.8 36.8 1.0 CB C:TYR76 4.0 30.2 1.0 SG C:CYS74 4.1 32.9 0.5 NE2 C:HIS77 4.1 26.2 1.0 NE2 C:HIS57 4.1 32.5 1.0 CD2 C:HIS77 4.2 35.2 1.0 CD2 C:HIS57 4.3 29.3 1.0 CA C:HIS77 4.3 27.6 1.0 SG C:CYS55 4.4 31.0 1.0 N C:ARG58 4.4 33.0 1.0 CD2 C:TYR76 4.4 27.0 1.0 CG C:TYR76 4.4 30.6 1.0 CB C:ARG58 4.5 28.3 1.0 C C:TYR76 4.6 34.7 1.0 CG C:ARG58 4.6 35.1 1.0 NE1 C:TRP79 4.8 29.9 1.0 CA C:HIS57 4.8 36.0 1.0 CE2 C:TRP79 4.8 27.8 1.0 SG C:CYS74 4.8 22.2 0.5 CA C:TYR76 4.8 32.4 1.0 C C:HIS57 4.9 32.0 1.0 CD1 C:TRP79 4.9 27.7 1.0 CD2 C:TRP79 5.0 32.3 1.0

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


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 Gxta within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe503 b:32.5 occ:1.00 NE2 C:HIS164 2.0 28.8 1.0 NE2 C:HIS169 2.1 38.3 1.0 O C:HOH679 2.1 40.7 1.0 O C:HOH659 2.2 39.7 1.0 OD2 C:ASP280 2.2 36.1 1.0 OD1 C:ASP280 2.2 34.2 1.0 CG C:ASP280 2.5 31.4 1.0 CE1 C:HIS164 3.0 36.5 1.0 CD2 C:HIS169 3.0 31.9 1.0 CD2 C:HIS164 3.0 33.3 1.0 CE1 C:HIS169 3.1 34.0 1.0 CB C:ASP280 4.1 35.8 1.0 ND1 C:HIS164 4.1 38.2 1.0 CG1 C:VAL276 4.1 34.3 1.0 CG C:HIS164 4.1 29.1 1.0 OD1 C:ASN158 4.2 40.3 1.0 CG C:HIS169 4.2 40.6 1.0 ND1 C:HIS169 4.2 40.7 1.0 ND2 C:ASN158 4.2 34.7 1.0 CD1 C:ILE168 4.4 42.2 1.0 CE1 C:PHE165 4.5 49.3 1.0 CG C:ASN158 4.6 34.0 1.0 O C:ASN158 4.7 35.3 1.0 CD1 C:PHE165 4.8 47.0 1.0 CG1 C:ILE168 4.8 38.5 1.0 CA C:ASP280 4.9 29.2 1.0 O C:VAL276 5.0 35.3 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.