Iron in PDB 5ucw: Cytochrome P411 P-4 A82L A78V F263L Amination Catalyst

The structure of Cytochrome P411 P-4 A82L A78V F263L Amination Catalyst, PDB code: 5ucw was solved by R.K.Zhang, A.R.Buller, F.H.Arnold, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.00 / 1.70
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	123.864, 126.956, 62.567, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 22.3

The binding sites of Iron atom in the Cytochrome P411 P-4 A82L A78V F263L Amination Catalyst (pdb code 5ucw). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Cytochrome P411 P-4 A82L A78V F263L Amination Catalyst, PDB code: 5ucw:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Cytochrome P411 P-4 A82L A78V F263L Amination Catalyst


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Cytochrome P411 P-4 A82L A78V F263L Amination Catalyst within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:28.6 occ:1.00 FE A:HEM501 0.0 28.6 1.0 ND A:HEM501 1.9 27.8 1.0 NA A:HEM501 2.0 27.0 1.0 NC A:HEM501 2.1 25.5 1.0 OG A:SER400 2.1 39.8 1.0 NB A:HEM501 2.1 29.9 1.0 C1D A:HEM501 2.9 28.0 1.0 C4D A:HEM501 3.0 26.2 1.0 C4A A:HEM501 3.0 27.2 1.0 CB A:SER400 3.0 37.0 1.0 C1A A:HEM501 3.0 26.0 1.0 C4C A:HEM501 3.1 27.8 1.0 C4B A:HEM501 3.1 24.6 1.0 C1B A:HEM501 3.1 24.7 1.0 C1C A:HEM501 3.1 23.3 1.0 CHD A:HEM501 3.4 27.1 1.0 CHA A:HEM501 3.4 25.9 1.0 CHB A:HEM501 3.4 25.3 1.0 CHC A:HEM501 3.5 24.9 1.0 CA A:SER400 3.8 35.5 1.0 C2D A:HEM501 4.2 26.6 1.0 C3D A:HEM501 4.2 28.1 1.0 C3A A:HEM501 4.2 26.8 1.0 C2A A:HEM501 4.2 27.9 1.0 C3C A:HEM501 4.3 26.1 1.0 C2C A:HEM501 4.3 26.2 1.0 O A:HOH680 4.3 44.5 1.0 C2B A:HEM501 4.3 26.6 1.0 C3B A:HEM501 4.3 25.3 1.0 N A:GLY402 4.5 34.8 1.0 C A:SER400 4.6 35.7 1.0 N A:ILE401 4.7 36.5 1.0 CA A:GLY402 4.8 34.1 1.0 N A:SER400 4.9 36.1 1.0

Iron binding site 2 out of 2 in the Cytochrome P411 P-4 A82L A78V F263L Amination Catalyst


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Cytochrome P411 P-4 A82L A78V F263L Amination Catalyst within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:31.6 occ:1.00 FE B:HEM501 0.0 31.6 1.0 ND B:HEM501 1.9 29.5 1.0 NA B:HEM501 2.0 25.8 1.0 OG B:SER400 2.0 40.6 1.0 NB B:HEM501 2.0 27.8 1.0 NC B:HEM501 2.1 24.0 1.0 C1D B:HEM501 2.9 28.8 1.0 C4D B:HEM501 3.0 29.8 1.0 C4A B:HEM501 3.0 27.1 1.0 C1A B:HEM501 3.0 28.0 1.0 C4C B:HEM501 3.0 27.5 1.0 C4B B:HEM501 3.0 27.5 1.0 C1B B:HEM501 3.1 27.0 1.0 C1C B:HEM501 3.1 27.8 1.0 CB B:SER400 3.1 36.4 1.0 CHD B:HEM501 3.4 26.8 1.0 CHA B:HEM501 3.4 28.9 1.0 CHB B:HEM501 3.4 24.3 1.0 CHC B:HEM501 3.5 26.0 1.0 CA B:SER400 3.9 33.9 1.0 C2D B:HEM501 4.2 29.7 1.0 C3A B:HEM501 4.2 28.2 1.0 C3D B:HEM501 4.2 30.9 1.0 C2A B:HEM501 4.2 27.6 1.0 C3C B:HEM501 4.3 25.3 1.0 C2B B:HEM501 4.3 28.5 1.0 C2C B:HEM501 4.3 24.6 1.0 C3B B:HEM501 4.3 30.8 1.0 O B:HOH656 4.5 36.7 1.0 CB B:ALA264 4.6 33.2 1.0 N B:GLY402 4.6 33.3 1.0 C B:SER400 4.7 34.0 1.0 N B:ILE401 4.8 34.7 1.0 CA B:GLY402 4.9 36.6 1.0

C.K.Prier, R.K.Zhang, A.R.Buller, S.Brinkmann-Chen, F.H.Arnold. Enantioselective, Intermolecular Benzylic C-H Amination Catalysed By An Engineered Iron-Haem Enzyme. Nat Chem V. 9 629 2017.
ISSN: ESSN 1755-4349
PubMed: 28644476
DOI: 10.1038/NCHEM.2783