Iron in PDB 6fsh: Crystal Structure of Hybrid P450 Oxybtei(Bc/Fgvan)

The structure of Crystal Structure of Hybrid P450 Oxybtei(Bc/Fgvan), PDB code: 6fsh was solved by C.Brieke, M.Tarnawski, A.Greule, M.J.Cryle, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.26 / 2.50
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	59.270, 83.160, 92.220, 85.20, 101.98, 97.83
R / Rfree (%)	18.8 / 24.6

The structure of Crystal Structure of Hybrid P450 Oxybtei(Bc/Fgvan) also contains other interesting chemical elements:

Potassium

(K)

3 atoms

The binding sites of Iron atom in the Crystal Structure of Hybrid P450 Oxybtei(Bc/Fgvan) (pdb code 6fsh). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of Hybrid P450 Oxybtei(Bc/Fgvan), PDB code: 6fsh:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Hybrid P450 Oxybtei(Bc/Fgvan)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Hybrid P450 Oxybtei(Bc/Fgvan) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:43.4 occ:1.00 FE A:HEM401 0.0 43.4 1.0 NA A:HEM401 1.9 27.4 1.0 NC A:HEM401 2.1 18.0 1.0 ND A:HEM401 2.1 32.2 1.0 NB A:HEM401 2.2 29.8 1.0 SG A:CYS347 2.6 38.5 1.0 C1A A:HEM401 3.0 22.9 1.0 C4A A:HEM401 3.0 24.1 1.0 C1C A:HEM401 3.1 17.2 1.0 C4D A:HEM401 3.1 27.2 1.0 C4C A:HEM401 3.1 24.1 1.0 C4B A:HEM401 3.1 22.9 1.0 C1D A:HEM401 3.1 18.1 1.0 C1B A:HEM401 3.2 27.9 1.0 CB A:CYS347 3.3 38.3 1.0 CHA A:HEM401 3.4 17.9 1.0 CHB A:HEM401 3.4 26.6 1.0 CHC A:HEM401 3.4 16.2 1.0 CHD A:HEM401 3.5 21.3 1.0 CA A:CYS347 4.0 25.9 1.0 C3A A:HEM401 4.2 22.6 1.0 C2A A:HEM401 4.2 25.3 1.0 C2C A:HEM401 4.3 28.4 1.0 C3D A:HEM401 4.3 32.4 1.0 C3C A:HEM401 4.3 31.6 1.0 C2D A:HEM401 4.3 22.1 1.0 C3B A:HEM401 4.4 36.0 1.0 C2B A:HEM401 4.4 32.3 1.0 O A:ALA236 4.6 40.4 1.0 ND2 A:ASN240 4.7 57.2 1.0 C A:CYS347 4.8 39.2 1.0 N A:GLY349 4.8 42.5 1.0 N A:LEU348 4.8 42.4 1.0 CB A:ALA236 4.9 46.5 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Hybrid P450 Oxybtei(Bc/Fgvan)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Hybrid P450 Oxybtei(Bc/Fgvan) within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe401 b:32.8 occ:1.00 FE B:HEM401 0.0 32.8 1.0 NA B:HEM401 1.9 21.2 1.0 NC B:HEM401 2.0 25.6 1.0 ND B:HEM401 2.1 16.5 1.0 NB B:HEM401 2.2 31.8 1.0 SG B:CYS347 2.5 35.8 1.0 C1A B:HEM401 2.9 23.5 1.0 C4A B:HEM401 2.9 18.8 1.0 C4C B:HEM401 3.0 27.4 1.0 C1C B:HEM401 3.1 29.1 1.0 C4D B:HEM401 3.1 27.3 1.0 C1D B:HEM401 3.1 17.3 1.0 C1B B:HEM401 3.2 30.9 1.0 C4B B:HEM401 3.2 27.4 1.0 CB B:CYS347 3.3 36.4 1.0 CHA B:HEM401 3.4 32.0 1.0 CHB B:HEM401 3.4 20.0 1.0 CHD B:HEM401 3.4 24.4 1.0 CHC B:HEM401 3.5 20.7 1.0 CA B:CYS347 4.0 27.2 1.0 C3A B:HEM401 4.1 20.4 1.0 C2A B:HEM401 4.1 27.3 1.0 C3C B:HEM401 4.3 28.8 1.0 C2C B:HEM401 4.3 30.1 1.0 C3D B:HEM401 4.4 33.0 1.0 C2D B:HEM401 4.4 24.0 1.0 C3B B:HEM401 4.4 34.2 1.0 C2B B:HEM401 4.4 39.1 1.0 ND2 B:ASN240 4.5 39.2 1.0 O B:ALA236 4.7 58.5 1.0 C B:CYS347 4.7 30.7 1.0 N B:GLY349 4.7 38.2 1.0 N B:LEU348 4.8 34.1 1.0 CB B:ALA236 5.0 53.7 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Hybrid P450 Oxybtei(Bc/Fgvan)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of Hybrid P450 Oxybtei(Bc/Fgvan) within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe401 b:40.7 occ:1.00 FE C:HEM401 0.0 40.7 1.0 NA C:HEM401 2.0 24.3 1.0 NC C:HEM401 2.1 23.7 1.0 ND C:HEM401 2.1 23.0 1.0 NB C:HEM401 2.1 28.6 1.0 SG C:CYS347 2.4 47.8 1.0 C1A C:HEM401 3.0 26.6 1.0 C1C C:HEM401 3.0 27.4 1.0 C4D C:HEM401 3.0 23.2 1.0 C4B C:HEM401 3.1 20.6 1.0 C4C C:HEM401 3.1 29.8 1.0 C4A C:HEM401 3.1 22.2 1.0 C1B C:HEM401 3.1 25.6 1.0 C1D C:HEM401 3.2 25.4 1.0 CB C:CYS347 3.3 46.2 1.0 CHA C:HEM401 3.4 21.9 1.0 CHC C:HEM401 3.4 19.0 1.0 CHD C:HEM401 3.5 30.9 1.0 CHB C:HEM401 3.5 25.5 1.0 CA C:CYS347 4.0 34.5 1.0 C2C C:HEM401 4.2 25.3 1.0 C3C C:HEM401 4.3 23.1 1.0 C2A C:HEM401 4.3 32.2 1.0 C3B C:HEM401 4.3 35.7 1.0 C3A C:HEM401 4.3 28.1 1.0 C3D C:HEM401 4.3 31.8 1.0 C2B C:HEM401 4.3 34.5 1.0 C2D C:HEM401 4.4 30.2 1.0 ND2 C:ASN240 4.6 52.1 1.0 C C:CYS347 4.7 38.2 1.0 N C:GLY349 4.7 33.3 1.0 N C:LEU348 4.7 31.3 1.0 O C:ALA236 4.8 47.8 1.0 CB C:ALA236 4.9 45.8 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Hybrid P450 Oxybtei(Bc/Fgvan)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of Hybrid P450 Oxybtei(Bc/Fgvan) within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe401 b:34.9 occ:1.00 FE D:HEM401 0.0 34.9 1.0 NA D:HEM401 2.0 16.1 1.0 NC D:HEM401 2.0 18.0 1.0 ND D:HEM401 2.1 22.6 1.0 NB D:HEM401 2.2 28.0 1.0 SG D:CYS347 2.5 41.9 1.0 C1A D:HEM401 3.0 18.4 1.0 C4D D:HEM401 3.0 20.6 1.0 C1C D:HEM401 3.0 16.7 1.0 C4C D:HEM401 3.1 24.6 1.0 C4A D:HEM401 3.1 23.4 1.0 C1D D:HEM401 3.1 19.3 1.0 C4B D:HEM401 3.2 21.7 1.0 C1B D:HEM401 3.3 21.4 1.0 CHA D:HEM401 3.3 12.3 1.0 CB D:CYS347 3.4 45.3 1.0 CHC D:HEM401 3.4 14.3 1.0 CHD D:HEM401 3.5 19.8 1.0 CHB D:HEM401 3.6 18.2 1.0 CA D:CYS347 4.2 37.3 1.0 C2A D:HEM401 4.2 26.1 1.0 C2C D:HEM401 4.3 25.3 1.0 C3C D:HEM401 4.3 27.4 1.0 C3D D:HEM401 4.3 30.0 1.0 C3A D:HEM401 4.3 21.9 1.0 C2D D:HEM401 4.3 27.5 1.0 C3B D:HEM401 4.4 32.5 1.0 C2B D:HEM401 4.5 25.9 1.0 O D:ALA236 4.5 58.0 1.0 ND2 D:ASN240 4.5 63.9 1.0 CB D:ALA236 4.8 35.2 1.0 C D:CYS347 4.8 41.8 1.0 N D:LEU348 4.8 33.0 1.0 N D:GLY349 4.9 47.5 1.0

C.Brieke, M.Tarnawski, A.Greule, M.J.Cryle. Investigating Cytochrome P450 Specificity During Glycopeptide Antibiotic Biosynthesis Through A Homologue Hybridization Approach. J. Inorg. Biochem. V. 185 43 2018.
ISSN: ISSN 1873-3344
PubMed: 29751197
DOI: 10.1016/J.JINORGBIO.2018.05.001