Iron in PDB 1aoq: Cytochrome CD1 Nitrite Reductase with Substrate and Product Bound

The structure of Cytochrome CD1 Nitrite Reductase with Substrate and Product Bound, PDB code: 1aoq was solved by P.A.Williams, V.Fulop, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	106.700, 60.600, 100.100, 90.00, 112.30, 90.00
R / Rfree (%)	17.6 / 19.7

The binding sites of Iron atom in the Cytochrome CD1 Nitrite Reductase with Substrate and Product Bound (pdb code 1aoq). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Cytochrome CD1 Nitrite Reductase with Substrate and Product Bound, PDB code: 1aoq:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Cytochrome CD1 Nitrite Reductase with Substrate and Product Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Cytochrome CD1 Nitrite Reductase with Substrate and Product Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:28.1 occ:1.00 FE A:HEM601 0.0 28.1 1.0 ND A:HEM601 1.9 29.9 1.0 NC A:HEM601 2.0 27.9 1.0 NA A:HEM601 2.0 30.2 1.0 NB A:HEM601 2.0 28.1 1.0 NE2 A:HIS69 2.0 23.0 0.5 NE2 A:HIS17 2.0 33.6 1.0 CE1 A:HIS69 2.9 16.6 0.5 C1D A:HEM601 3.0 30.5 1.0 CE1 A:HIS17 3.0 39.6 1.0 C4D A:HEM601 3.0 32.0 1.0 C4C A:HEM601 3.0 27.6 1.0 C1A A:HEM601 3.0 32.1 1.0 C1C A:HEM601 3.0 28.2 1.0 C1B A:HEM601 3.0 29.2 1.0 C4B A:HEM601 3.0 28.6 1.0 C4A A:HEM601 3.1 30.5 1.0 CD2 A:HIS17 3.1 40.0 1.0 CD2 A:HIS69 3.1 17.4 0.5 CHD A:HEM601 3.4 28.3 1.0 CHA A:HEM601 3.4 32.5 1.0 CHC A:HEM601 3.4 27.6 1.0 CHB A:HEM601 3.4 30.6 1.0 ND1 A:HIS69 4.1 16.1 0.5 ND1 A:HIS17 4.1 41.2 1.0 CG A:HIS17 4.2 41.8 1.0 C3D A:HEM601 4.2 32.9 1.0 C2D A:HEM601 4.2 32.1 1.0 CG A:HIS69 4.2 14.7 0.5 C3C A:HEM601 4.3 27.1 1.0 C2C A:HEM601 4.3 26.7 1.0 C2A A:HEM601 4.3 32.8 1.0 C2B A:HEM601 4.3 28.9 1.0 C3A A:HEM601 4.3 32.1 1.0 C3B A:HEM601 4.3 27.9 1.0

Iron binding site 2 out of 4 in the Cytochrome CD1 Nitrite Reductase with Substrate and Product Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Cytochrome CD1 Nitrite Reductase with Substrate and Product Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe602 b:14.0 occ:1.00 FE A:DHE602 0.0 14.0 1.0 NE2 A:HIS200 2.0 14.5 1.0 N A:2NO603 2.0 19.4 1.0 NB A:DHE602 2.1 17.5 1.0 ND A:DHE602 2.1 12.1 1.0 NC A:DHE602 2.1 16.5 1.0 NA A:DHE602 2.1 14.2 1.0 O1 A:2NO603 2.7 24.3 1.0 CE1 A:HIS200 2.8 15.3 1.0 O2 A:2NO603 2.9 22.4 1.0 C1C A:DHE602 3.1 18.1 1.0 C1B A:DHE602 3.1 19.1 1.0 C4B A:DHE602 3.1 19.9 1.0 C4D A:DHE602 3.1 12.1 1.0 C1D A:DHE602 3.1 12.0 1.0 C1A A:DHE602 3.1 13.4 1.0 C4A A:DHE602 3.1 14.9 1.0 C4C A:DHE602 3.1 14.2 1.0 CD2 A:HIS200 3.1 13.2 1.0 CHC A:DHE602 3.4 19.8 1.0 CHA A:DHE602 3.4 13.1 1.0 CHB A:DHE602 3.4 16.8 1.0 CHD A:DHE602 3.4 12.8 1.0 ND1 A:HIS200 4.0 15.7 1.0 CG A:HIS200 4.2 14.4 1.0 C3D A:DHE602 4.3 11.3 1.0 C2D A:DHE602 4.3 11.2 1.0 C2A A:DHE602 4.3 13.9 1.0 C3A A:DHE602 4.3 14.4 1.0 C2B A:DHE602 4.3 21.1 1.0 C2C A:DHE602 4.3 19.2 1.0 C3B A:DHE602 4.4 20.7 1.0 C3C A:DHE602 4.4 15.7 1.0

Iron binding site 3 out of 4 in the Cytochrome CD1 Nitrite Reductase with Substrate and Product Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Cytochrome CD1 Nitrite Reductase with Substrate and Product Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe601 b:12.1 occ:1.00 FE B:HEM601 0.0 12.1 1.0 NB B:HEM601 1.9 11.4 1.0 NC B:HEM601 2.0 11.9 1.0 ND B:HEM601 2.0 13.3 1.0 NA B:HEM601 2.0 13.2 1.0 NE2 B:HIS69 2.0 10.9 1.0 NE2 B:HIS17 2.0 14.1 1.0 CE1 B:HIS69 2.9 11.8 1.0 CE1 B:HIS17 2.9 16.1 1.0 C4B B:HEM601 3.0 12.5 1.0 C1C B:HEM601 3.0 12.6 1.0 C4D B:HEM601 3.0 14.4 1.0 C1B B:HEM601 3.0 12.9 1.0 C1A B:HEM601 3.0 14.8 1.0 C4C B:HEM601 3.0 12.5 1.0 C4A B:HEM601 3.0 14.0 1.0 C1D B:HEM601 3.0 14.5 1.0 CD2 B:HIS69 3.1 10.0 1.0 CD2 B:HIS17 3.1 16.5 1.0 CHC B:HEM601 3.4 12.2 1.0 CHA B:HEM601 3.4 14.8 1.0 CHB B:HEM601 3.4 13.1 1.0 CHD B:HEM601 3.4 14.5 1.0 ND1 B:HIS69 4.1 10.5 1.0 ND1 B:HIS17 4.1 17.4 1.0 CG B:HIS69 4.2 10.4 1.0 CG B:HIS17 4.2 18.0 1.0 C3B B:HEM601 4.2 12.9 1.0 C2B B:HEM601 4.2 12.9 1.0 C3D B:HEM601 4.3 15.7 1.0 C2C B:HEM601 4.3 11.4 1.0 C2A B:HEM601 4.3 15.7 1.0 C3C B:HEM601 4.3 12.5 1.0 C2D B:HEM601 4.3 15.1 1.0 C3A B:HEM601 4.3 14.2 1.0 CE1 B:PHE97 4.9 17.4 1.0

Iron binding site 4 out of 4 in the Cytochrome CD1 Nitrite Reductase with Substrate and Product Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Cytochrome CD1 Nitrite Reductase with Substrate and Product Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe602 b:12.6 occ:1.00 FE B:DHE602 0.0 12.6 1.0 NE2 B:HIS200 2.0 9.7 1.0 N B:NO603 2.0 13.6 1.0 NC B:DHE602 2.1 9.6 1.0 NA B:DHE602 2.1 9.4 1.0 NB B:DHE602 2.1 10.2 1.0 ND B:DHE602 2.1 8.9 1.0 CE1 B:HIS200 2.8 10.8 1.0 C1C B:DHE602 3.1 10.5 1.0 O B:NO603 3.1 19.7 1.0 C1B B:DHE602 3.1 10.8 1.0 C4C B:DHE602 3.1 10.6 1.0 C4A B:DHE602 3.1 10.7 1.0 C1D B:DHE602 3.1 10.8 1.0 C1A B:DHE602 3.1 11.1 1.0 C4B B:DHE602 3.1 10.6 1.0 C4D B:DHE602 3.1 9.8 1.0 CD2 B:HIS200 3.1 8.9 1.0 CHC B:DHE602 3.4 9.5 1.0 CHD B:DHE602 3.4 10.5 1.0 CHB B:DHE602 3.4 11.1 1.0 CHA B:DHE602 3.4 9.4 1.0 ND1 B:HIS200 4.0 11.1 1.0 CG B:HIS200 4.2 9.4 1.0 C3A B:DHE602 4.3 10.6 1.0 C2A B:DHE602 4.3 11.3 1.0 C2D B:DHE602 4.3 10.0 1.0 C3D B:DHE602 4.3 9.2 1.0 C2C B:DHE602 4.3 11.2 1.0 C2B B:DHE602 4.4 13.0 1.0 C3C B:DHE602 4.4 10.4 1.0 C3B B:DHE602 4.4 10.9 1.0

P.A.Williams, V.Fulop, E.F.Garman, N.F.Saunders, S.J.Ferguson, J.Hajdu. Haem-Ligand Switching During Catalysis in Crystals of A Nitrogen-Cycle Enzyme. Nature V. 389 406 1997.
ISSN: ISSN 0028-0836
PubMed: 9311786
DOI: 10.1038/38775