Iron in PDB 6ll4: Oxygen-Exposed Carbazole-Soaked Reduced Terminal Oxygenase of Carbazole 1,9A-Dioxygenase

The structure of Oxygen-Exposed Carbazole-Soaked Reduced Terminal Oxygenase of Carbazole 1,9A-Dioxygenase, PDB code: 6ll4 was solved by Y.X.Wang, C.Suzuki-Minakuchi, H.Nojiri, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.23 / 2.20
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	91.887, 91.887, 242.157, 90, 90, 120
R / Rfree (%)	16.9 / 24

The structure of Oxygen-Exposed Carbazole-Soaked Reduced Terminal Oxygenase of Carbazole 1,9A-Dioxygenase also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Iron atom in the Oxygen-Exposed Carbazole-Soaked Reduced Terminal Oxygenase of Carbazole 1,9A-Dioxygenase (pdb code 6ll4). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 9 binding sites of Iron where determined in the Oxygen-Exposed Carbazole-Soaked Reduced Terminal Oxygenase of Carbazole 1,9A-Dioxygenase, PDB code: 6ll4:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Iron binding site 1 out of 9 in the Oxygen-Exposed Carbazole-Soaked Reduced Terminal Oxygenase of Carbazole 1,9A-Dioxygenase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Oxygen-Exposed Carbazole-Soaked Reduced Terminal Oxygenase of Carbazole 1,9A-Dioxygenase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:20.4 occ:1.00 FE1 A:FES401 0.0 20.4 1.0 SG A:CYS90 2.2 22.6 1.0 S2 A:FES401 2.2 21.7 1.0 S1 A:FES401 2.2 21.1 1.0 SG A:CYS69 2.3 19.8 1.0 FE2 A:FES401 2.7 20.7 1.0 CB A:CYS90 3.1 21.0 1.0 CB A:CYS69 3.1 19.8 1.0 CB A:TYR92 4.1 19.6 1.0 CG2 A:VAL74 4.2 20.6 1.0 CB A:HIS71 4.3 22.6 1.0 N A:HIS93 4.4 19.8 1.0 ND1 A:HIS93 4.4 22.6 1.0 ND1 A:HIS71 4.4 23.7 1.0 CA A:CYS90 4.5 20.1 1.0 CA A:CYS69 4.6 20.8 1.0 CB A:TRP95 4.8 20.1 1.0 N A:TYR92 4.8 19.5 1.0 CG A:HIS71 4.8 23.1 1.0 CA A:TYR92 4.9 19.8 1.0 N A:ARG72 4.9 23.3 1.0 CG A:TRP95 5.0 19.5 1.0

Iron binding site 2 out of 9 in the Oxygen-Exposed Carbazole-Soaked Reduced Terminal Oxygenase of Carbazole 1,9A-Dioxygenase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Oxygen-Exposed Carbazole-Soaked Reduced Terminal Oxygenase of Carbazole 1,9A-Dioxygenase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:20.7 occ:1.00 FE2 A:FES401 0.0 20.7 1.0 ND1 A:HIS93 2.0 22.6 1.0 ND1 A:HIS71 2.1 23.7 1.0 S2 A:FES401 2.2 21.7 1.0 S1 A:FES401 2.2 21.1 1.0 FE1 A:FES401 2.7 20.4 1.0 CE1 A:HIS93 2.9 24.3 1.0 CE1 A:HIS71 3.0 25.2 1.0 CG A:HIS93 3.0 22.8 1.0 CG A:HIS71 3.1 23.1 1.0 CB A:HIS93 3.4 21.8 1.0 CB A:HIS71 3.5 22.6 1.0 N A:HIS93 3.7 19.8 1.0 CB A:TYR92 4.0 19.6 1.0 NE2 A:HIS93 4.0 24.0 1.0 CD2 A:HIS93 4.1 23.9 1.0 CA A:HIS93 4.1 20.7 1.0 NE2 A:HIS71 4.2 23.6 1.0 CD2 A:HIS71 4.2 23.1 1.0 CG A:ARG72 4.2 22.4 1.0 SG A:CYS69 4.3 19.8 1.0 CD2 A:TYR92 4.3 22.4 1.0 CG A:TYR92 4.3 21.2 1.0 N A:ARG72 4.4 23.3 1.0 SG A:CYS90 4.5 22.6 1.0 C A:TYR92 4.5 19.8 1.0 CD1 A:TRP95 4.6 19.1 1.0 NE1 A:TRP95 4.7 20.4 1.0 CB A:ARG72 4.7 21.6 1.0 CA A:HIS71 4.7 23.2 1.0 CA A:TYR92 4.9 19.8 1.0 C A:HIS93 4.9 19.2 1.0 C A:HIS71 5.0 23.0 1.0

Iron binding site 3 out of 9 in the Oxygen-Exposed Carbazole-Soaked Reduced Terminal Oxygenase of Carbazole 1,9A-Dioxygenase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Oxygen-Exposed Carbazole-Soaked Reduced Terminal Oxygenase of Carbazole 1,9A-Dioxygenase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe402 b:46.3 occ:1.00 O1 A:EHX403 1.3 64.9 1.0 OD1 A:ASP333 1.8 30.6 1.0 O11 A:EHX403 2.1 63.3 1.0 NE2 A:HIS187 2.1 43.0 1.0 NE2 A:HIS183 2.3 32.8 1.0 CG A:ASP333 2.5 35.4 1.0 OD2 A:ASP333 2.7 40.4 1.0 CD2 A:HIS183 3.1 30.5 1.0 CD2 A:HIS187 3.1 38.9 1.0 CE1 A:HIS187 3.2 43.6 1.0 CE1 A:HIS183 3.4 31.5 1.0 C9A A:EHX403 3.5 53.7 1.0 N9 A:EHX403 3.9 56.2 1.0 CB A:ASP333 4.0 38.0 1.0 O A:HOH556 4.1 36.0 1.0 C1 A:EHX403 4.1 51.5 1.0 CG A:HIS187 4.3 42.9 1.0 ND1 A:HIS187 4.3 41.8 1.0 CG A:HIS183 4.3 31.3 1.0 C4A A:EHX403 4.3 52.7 1.0 ND1 A:HIS183 4.4 30.6 1.0 CE2 A:PHE329 4.5 32.6 1.0 C8A A:EHX403 4.6 54.1 1.0 ND2 A:ASN177 4.6 46.1 1.0 ND2 A:ASN330 4.6 26.1 1.0 CD1 A:ILE186 4.7 51.9 1.0 C2 A:EHX403 4.7 46.8 1.0 CA A:ASP333 4.8 41.6 1.0 C4B A:EHX403 4.9 50.1 1.0 C4 A:EHX403 4.9 49.4 1.0 CG1 A:ILE186 4.9 49.5 1.0

Iron binding site 4 out of 9 in the Oxygen-Exposed Carbazole-Soaked Reduced Terminal Oxygenase of Carbazole 1,9A-Dioxygenase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Oxygen-Exposed Carbazole-Soaked Reduced Terminal Oxygenase of Carbazole 1,9A-Dioxygenase within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe401 b:26.3 occ:1.00 FE1 B:FES401 0.0 26.3 1.0 S1 B:FES401 2.2 29.4 1.0 S2 B:FES401 2.2 25.7 1.0 SG B:CYS69 2.3 28.3 1.0 SG B:CYS90 2.3 28.1 1.0 FE2 B:FES401 2.7 28.3 1.0 CB B:CYS69 3.1 29.9 1.0 CB B:CYS90 3.1 26.5 1.0 CB B:HIS71 4.1 30.9 1.0 CB B:TYR92 4.1 28.7 1.0 CG2 B:VAL74 4.2 24.9 1.0 ND1 B:HIS71 4.4 30.7 1.0 N B:HIS93 4.4 26.3 1.0 ND1 B:HIS93 4.5 26.2 1.0 CA B:CYS69 4.6 28.5 1.0 CA B:CYS90 4.6 26.5 1.0 CG B:HIS71 4.8 31.3 1.0 N B:TYR92 4.8 27.7 1.0 N B:ARG72 4.8 26.4 1.0 CB B:TRP95 4.9 29.7 1.0 CA B:TYR92 4.9 28.2 1.0 N B:HIS71 5.0 31.4 1.0

Iron binding site 5 out of 9 in the Oxygen-Exposed Carbazole-Soaked Reduced Terminal Oxygenase of Carbazole 1,9A-Dioxygenase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Oxygen-Exposed Carbazole-Soaked Reduced Terminal Oxygenase of Carbazole 1,9A-Dioxygenase within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe401 b:28.3 occ:1.00 FE2 B:FES401 0.0 28.3 1.0 ND1 B:HIS71 2.1 30.7 1.0 ND1 B:HIS93 2.2 26.2 1.0 S1 B:FES401 2.2 29.4 1.0 S2 B:FES401 2.3 25.7 1.0 FE1 B:FES401 2.7 26.3 1.0 CG B:HIS71 3.0 31.3 1.0 CE1 B:HIS93 3.1 28.7 1.0 CE1 B:HIS71 3.1 32.8 1.0 CG B:HIS93 3.1 25.9 1.0 CB B:HIS71 3.3 30.9 1.0 CB B:HIS93 3.5 25.7 1.0 N B:HIS93 3.7 26.3 1.0 CB B:TYR92 4.0 28.7 1.0 CA B:HIS93 4.1 27.1 1.0 NE2 B:HIS93 4.2 26.6 1.0 CD2 B:HIS71 4.2 32.7 1.0 CD2 B:HIS93 4.2 26.5 1.0 CG B:ARG72 4.2 25.8 1.0 NE2 B:HIS71 4.2 30.9 1.0 SG B:CYS69 4.2 28.3 1.0 N B:ARG72 4.3 26.4 1.0 CG B:TYR92 4.4 29.9 1.0 CD2 B:TYR92 4.4 30.2 1.0 SG B:CYS90 4.5 28.1 1.0 C B:TYR92 4.6 26.6 1.0 CA B:HIS71 4.6 30.9 1.0 CD1 B:TRP95 4.7 29.8 1.0 NE1 B:TRP95 4.7 30.5 1.0 CB B:ARG72 4.7 26.2 1.0 C B:HIS93 4.8 26.0 1.0 CA B:TYR92 4.8 28.2 1.0 C B:HIS71 4.8 28.8 1.0

Iron binding site 6 out of 9 in the Oxygen-Exposed Carbazole-Soaked Reduced Terminal Oxygenase of Carbazole 1,9A-Dioxygenase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Oxygen-Exposed Carbazole-Soaked Reduced Terminal Oxygenase of Carbazole 1,9A-Dioxygenase within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe402 b:23.9 occ:1.00 OD1 B:ASP333 1.9 21.5 1.0 NE2 B:HIS183 2.1 21.0 1.0 NE2 B:HIS187 2.1 21.2 1.0 OA2 B:9G0403 2.2 63.1 1.0 OA3 B:9G0403 2.2 51.3 1.0 CG B:ASP333 2.6 19.9 1.0 OD2 B:ASP333 2.7 18.8 1.0 CD2 B:HIS183 3.0 20.9 1.0 CA2 B:9G0403 3.0 61.5 1.0 CE1 B:HIS183 3.1 21.0 1.0 CA3 B:9G0403 3.1 57.0 1.0 CD2 B:HIS187 3.1 21.4 1.0 CE1 B:HIS187 3.2 23.0 1.0 CB B:ASP333 4.0 20.4 1.0 ND1 B:HIS183 4.2 22.8 1.0 CG B:HIS183 4.2 21.6 1.0 O B:HOH530 4.2 17.5 1.0 ND1 B:HIS187 4.3 20.1 1.0 CG B:HIS187 4.3 20.8 1.0 ND2 B:ASN177 4.3 22.5 1.0 CE2 B:PHE329 4.4 28.7 1.0 CA4 B:9G0403 4.5 48.0 1.0 CA1 B:9G0403 4.5 56.8 1.0 ND2 B:ASN330 4.6 20.3 1.0 CD1 B:ILE186 4.6 21.0 1.0 CA B:ASP333 4.9 22.2 1.0 CZ B:PHE329 4.9 28.5 1.0 CG1 B:ILE186 5.0 20.8 1.0

Iron binding site 7 out of 9 in the Oxygen-Exposed Carbazole-Soaked Reduced Terminal Oxygenase of Carbazole 1,9A-Dioxygenase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Oxygen-Exposed Carbazole-Soaked Reduced Terminal Oxygenase of Carbazole 1,9A-Dioxygenase within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe401 b:32.3 occ:1.00 FE1 C:FES401 0.0 32.3 1.0 S1 C:FES401 2.2 34.4 1.0 SG C:CYS69 2.2 32.3 1.0 S2 C:FES401 2.3 34.2 1.0 SG C:CYS90 2.3 34.2 1.0 FE2 C:FES401 2.9 33.2 1.0 CB C:CYS90 3.0 31.8 1.0 CB C:CYS69 3.1 32.0 1.0 CB C:HIS71 4.1 33.1 1.0 CB C:TYR92 4.2 38.0 1.0 CG2 C:VAL74 4.4 26.8 1.0 CA C:CYS90 4.5 32.0 1.0 ND1 C:HIS71 4.5 29.5 1.0 CA C:CYS69 4.6 30.3 1.0 N C:HIS93 4.6 32.5 1.0 ND1 C:HIS93 4.6 43.1 1.0 CB C:TRP95 4.6 34.9 1.0 N C:TYR92 4.8 34.0 1.0 CG C:HIS71 4.8 30.6 1.0 CG C:TRP95 4.9 35.9 1.0 CD2 C:LEU76 4.9 37.2 1.0 OH C:TYR97 4.9 40.9 1.0 CA C:TYR92 4.9 36.8 1.0 C C:CYS90 5.0 30.9 1.0 N C:HIS71 5.0 31.7 1.0

Iron binding site 8 out of 9 in the Oxygen-Exposed Carbazole-Soaked Reduced Terminal Oxygenase of Carbazole 1,9A-Dioxygenase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Oxygen-Exposed Carbazole-Soaked Reduced Terminal Oxygenase of Carbazole 1,9A-Dioxygenase within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe401 b:33.2 occ:1.00 FE2 C:FES401 0.0 33.2 1.0 ND1 C:HIS71 2.0 29.5 1.0 ND1 C:HIS93 2.1 43.1 1.0 S2 C:FES401 2.2 34.2 1.0 S1 C:FES401 2.3 34.4 1.0 FE1 C:FES401 2.9 32.3 1.0 CG C:HIS71 2.9 30.6 1.0 CE1 C:HIS71 3.0 31.7 1.0 CE1 C:HIS93 3.0 47.1 1.0 CG C:HIS93 3.1 41.0 1.0 CB C:HIS71 3.2 33.1 1.0 CB C:HIS93 3.5 35.5 1.0 N C:HIS93 3.8 32.5 1.0 CB C:TYR92 4.1 38.0 1.0 CD2 C:HIS71 4.1 31.9 1.0 NE2 C:HIS71 4.1 31.8 1.0 NE2 C:HIS93 4.1 43.9 1.0 CD2 C:HIS93 4.2 40.9 1.0 CD2 C:TYR92 4.2 39.6 1.0 CA C:HIS93 4.2 35.9 1.0 CG C:ARG72 4.3 35.6 1.0 CG C:TYR92 4.3 41.8 1.0 SG C:CYS69 4.3 32.3 1.0 N C:ARG72 4.4 31.6 1.0 CA C:HIS71 4.6 32.9 1.0 C C:TYR92 4.6 35.4 1.0 CD1 C:TRP95 4.6 34.8 1.0 SG C:CYS90 4.7 34.2 1.0 NE1 C:TRP95 4.7 37.1 1.0 CA C:TYR92 4.9 36.8 1.0 CB C:ARG72 4.9 35.0 1.0 C C:HIS71 4.9 34.7 1.0

Iron binding site 9 out of 9 in the Oxygen-Exposed Carbazole-Soaked Reduced Terminal Oxygenase of Carbazole 1,9A-Dioxygenase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 9 of Oxygen-Exposed Carbazole-Soaked Reduced Terminal Oxygenase of Carbazole 1,9A-Dioxygenase within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe402 b:32.6 occ:1.00 OD1 C:ASP333 2.0 24.9 1.0 NE2 C:HIS187 2.0 23.9 1.0 NE2 C:HIS183 2.2 25.0 1.0 OA3 C:9G0403 2.2 59.1 1.0 OA2 C:9G0403 2.2 65.2 1.0 CG C:ASP333 2.7 25.9 1.0 OD2 C:ASP333 2.9 24.8 1.0 CA2 C:9G0403 2.9 62.4 1.0 CA3 C:9G0403 2.9 57.3 1.0 CD2 C:HIS187 3.0 24.3 1.0 CE1 C:HIS187 3.0 24.7 1.0 CD2 C:HIS183 3.1 25.7 1.0 CE1 C:HIS183 3.2 24.6 1.0 ND1 C:HIS187 4.1 23.9 1.0 CG C:HIS187 4.1 24.9 1.0 CB C:ASP333 4.1 25.1 1.0 O C:HOH506 4.2 25.7 1.0 CA4 C:9G0403 4.2 57.3 1.0 CG C:HIS183 4.2 28.2 1.0 ND1 C:HIS183 4.3 27.5 1.0 CA1 C:9G0403 4.3 56.5 1.0 CE2 C:PHE329 4.4 35.6 1.0 ND2 C:ASN177 4.4 34.3 1.0 ND2 C:ASN330 4.6 28.1 1.0 CD1 C:ILE186 4.6 29.5 1.0 CA C:ASP333 4.9 27.5 1.0 CG1 C:ILE186 5.0 27.2 1.0 CZ C:PHE329 5.0 35.0 1.0

Y.X.Wang, C.Suzuki-Minakuchi, H.Nojiri. Oxygen-Exposed Carbazole-Soaked Reduced Terminal Oxygenase of Carbazole 1,9A-Dioxygenase with To Be Published.