Iron in PDB 9iy1: P450 Bs Beta Mutant F46A

All present enzymatic activity of P450 Bs Beta Mutant F46A:
1.11.2.4;

The structure of P450 Bs Beta Mutant F46A, PDB code: 9iy1 was solved by P.Q.Gong, X.Gao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.49 / 2.29
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	172.42, 190.114, 226.571, 90, 90, 90
R / Rfree (%)	19.8 / 24

The binding sites of Iron atom in the P450 Bs Beta Mutant F46A (pdb code 9iy1). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 6 binding sites of Iron where determined in the P450 Bs Beta Mutant F46A, PDB code: 9iy1:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6;

Iron binding site 1 out of 6 in the P450 Bs Beta Mutant F46A


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of P450 Bs Beta Mutant F46A within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:25.7 occ:1.00 FE A:HEM501 0.0 25.7 1.0 ND A:HEM501 2.0 29.1 1.0 NA A:HEM501 2.0 28.4 1.0 NC A:HEM501 2.1 24.8 1.0 NB A:HEM501 2.1 22.8 1.0 SG A:CYS363 2.3 27.5 1.0 C4D A:HEM501 3.0 29.3 1.0 C1D A:HEM501 3.0 25.4 1.0 C1A A:HEM501 3.0 29.4 1.0 C4C A:HEM501 3.0 23.6 1.0 C1C A:HEM501 3.1 22.8 1.0 C4B A:HEM501 3.1 24.9 1.0 C4A A:HEM501 3.1 25.8 1.0 C1B A:HEM501 3.1 27.1 1.0 CB A:CYS363 3.3 23.2 1.0 CHA A:HEM501 3.4 21.0 1.0 CHD A:HEM501 3.4 25.7 1.0 CHC A:HEM501 3.4 24.4 1.0 CHB A:HEM501 3.5 27.1 1.0 NE2 A:GLN352 4.2 26.4 1.0 CA A:CYS363 4.2 28.2 1.0 C3D A:HEM501 4.2 31.8 1.0 C2D A:HEM501 4.2 30.1 1.0 C2A A:HEM501 4.3 30.1 1.0 C3C A:HEM501 4.3 28.7 1.0 C2C A:HEM501 4.3 27.6 1.0 C3B A:HEM501 4.3 27.3 1.0 C3A A:HEM501 4.3 30.2 1.0 C2B A:HEM501 4.3 25.0 1.0 C3 A:PLM502 4.5 33.2 1.0 C2 A:PLM502 4.8 29.4 1.0 CB A:PRO243 4.9 26.6 1.0 O2 A:PLM502 5.0 37.9 1.0

Iron binding site 2 out of 6 in the P450 Bs Beta Mutant F46A


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of P450 Bs Beta Mutant F46A within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:23.0 occ:1.00 FE B:HEM501 0.0 23.0 1.0 ND B:HEM501 2.0 25.5 1.0 NA B:HEM501 2.0 30.3 1.0 NC B:HEM501 2.1 26.9 1.0 NB B:HEM501 2.1 26.3 1.0 SG B:CYS363 2.3 26.9 1.0 C1D B:HEM501 3.0 21.1 1.0 C4D B:HEM501 3.0 23.7 1.0 C4C B:HEM501 3.0 21.4 1.0 C1A B:HEM501 3.0 23.3 1.0 C4B B:HEM501 3.1 25.8 1.0 C1C B:HEM501 3.1 24.1 1.0 C4A B:HEM501 3.1 22.1 1.0 C1B B:HEM501 3.1 29.2 1.0 CB B:CYS363 3.2 21.9 1.0 CHD B:HEM501 3.4 16.0 1.0 CHA B:HEM501 3.4 21.8 1.0 CHC B:HEM501 3.4 23.5 1.0 CHB B:HEM501 3.5 22.4 1.0 O2 B:PLM502 3.5 48.9 1.0 CA B:CYS363 4.1 24.8 1.0 C3D B:HEM501 4.2 20.9 1.0 C2D B:HEM501 4.2 23.7 1.0 C3C B:HEM501 4.3 22.4 1.0 C2A B:HEM501 4.3 25.4 1.0 C3B B:HEM501 4.3 33.1 1.0 C2C B:HEM501 4.3 23.6 1.0 C3A B:HEM501 4.3 26.9 1.0 NE2 B:GLN352 4.3 24.2 1.0 C2B B:HEM501 4.3 31.8 1.0 C1 B:PLM502 4.8 37.3 1.0 CB B:PRO243 4.8 22.7 1.0 C B:CYS363 5.0 27.4 1.0

Iron binding site 3 out of 6 in the P450 Bs Beta Mutant F46A


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of P450 Bs Beta Mutant F46A within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe501 b:23.6 occ:1.00 FE C:HEM501 0.0 23.6 1.0 ND C:HEM501 2.0 26.3 1.0 NA C:HEM501 2.0 21.0 1.0 NC C:HEM501 2.1 19.1 1.0 NB C:HEM501 2.1 21.5 1.0 SG C:CYS363 2.3 24.6 1.0 C1D C:HEM501 3.0 21.7 1.0 C4D C:HEM501 3.0 23.9 1.0 C4C C:HEM501 3.0 20.4 1.0 C1A C:HEM501 3.0 23.2 1.0 C1C C:HEM501 3.1 24.3 1.0 C4A C:HEM501 3.1 20.2 1.0 C4B C:HEM501 3.1 20.6 1.0 C1B C:HEM501 3.1 22.2 1.0 CB C:CYS363 3.3 21.7 1.0 CHD C:HEM501 3.4 19.4 1.0 CHA C:HEM501 3.4 23.2 1.0 CHC C:HEM501 3.4 21.2 1.0 CHB C:HEM501 3.5 22.7 1.0 CA C:CYS363 4.2 24.4 1.0 C3D C:HEM501 4.2 25.1 1.0 C2D C:HEM501 4.2 27.5 1.0 C3C C:HEM501 4.3 22.1 1.0 C2A C:HEM501 4.3 25.0 1.0 C2C C:HEM501 4.3 22.0 1.0 C3B C:HEM501 4.3 21.3 1.0 C3A C:HEM501 4.3 23.9 1.0 NE2 C:GLN352 4.3 14.9 1.0 C2B C:HEM501 4.3 29.1 1.0 CB C:PRO243 4.8 18.9 1.0 O2 C:PLM502 4.9 27.9 1.0

Iron binding site 4 out of 6 in the P450 Bs Beta Mutant F46A


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of P450 Bs Beta Mutant F46A within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe501 b:24.6 occ:1.00 FE D:HEM501 0.0 24.6 1.0 ND D:HEM501 2.0 29.3 1.0 NA D:HEM501 2.0 23.1 1.0 NC D:HEM501 2.1 23.9 1.0 NB D:HEM501 2.1 23.0 1.0 SG D:CYS363 2.3 27.6 1.0 O D:HOH622 2.8 38.0 1.0 C1D D:HEM501 3.0 24.7 1.0 C4D D:HEM501 3.0 29.5 1.0 C4C D:HEM501 3.0 23.7 1.0 C1A D:HEM501 3.0 28.7 1.0 C4B D:HEM501 3.1 27.0 1.0 C1C D:HEM501 3.1 21.3 1.0 C4A D:HEM501 3.1 25.5 1.0 C1B D:HEM501 3.1 25.8 1.0 CB D:CYS363 3.2 26.9 1.0 CHD D:HEM501 3.4 25.0 1.0 CHA D:HEM501 3.4 28.9 1.0 CHC D:HEM501 3.4 22.3 1.0 CHB D:HEM501 3.5 26.1 1.0 CA D:CYS363 4.1 30.0 1.0 C3D D:HEM501 4.2 29.1 1.0 C2D D:HEM501 4.2 28.8 1.0 C3C D:HEM501 4.3 30.9 1.0 C2A D:HEM501 4.3 24.9 1.0 NE2 D:GLN352 4.3 23.1 1.0 C2C D:HEM501 4.3 25.7 1.0 C3B D:HEM501 4.3 23.1 1.0 C3A D:HEM501 4.3 32.1 1.0 C2B D:HEM501 4.3 30.0 1.0 C2 D:PLM502 4.6 30.2 1.0 CB D:PRO243 4.9 26.3 1.0 C D:CYS363 4.9 28.2 1.0

Iron binding site 5 out of 6 in the P450 Bs Beta Mutant F46A


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of P450 Bs Beta Mutant F46A within 5.0Å range: probe atom residue distance (Å) B Occ E:Fe501 b:24.5 occ:1.00 FE E:HEM501 0.0 24.5 1.0 ND E:HEM501 2.0 27.6 1.0 NA E:HEM501 2.0 25.5 1.0 NC E:HEM501 2.1 28.6 1.0 NB E:HEM501 2.1 21.5 1.0 SG E:CYS363 2.3 26.4 1.0 C4D E:HEM501 3.0 27.2 1.0 C1D E:HEM501 3.0 25.4 1.0 C4C E:HEM501 3.0 24.8 1.0 C1A E:HEM501 3.0 22.5 1.0 C1C E:HEM501 3.1 27.9 1.0 C4B E:HEM501 3.1 30.3 1.0 C4A E:HEM501 3.1 22.5 1.0 C1B E:HEM501 3.1 26.2 1.0 CB E:CYS363 3.3 23.5 1.0 CHD E:HEM501 3.4 22.0 1.0 CHA E:HEM501 3.4 23.1 1.0 CHC E:HEM501 3.4 26.3 1.0 CHB E:HEM501 3.5 19.2 1.0 CA E:CYS363 4.1 28.8 1.0 C3D E:HEM501 4.2 23.7 1.0 C2D E:HEM501 4.2 23.3 1.0 C3C E:HEM501 4.3 29.3 1.0 C2A E:HEM501 4.3 24.8 1.0 C2C E:HEM501 4.3 27.3 1.0 C3B E:HEM501 4.3 29.2 1.0 C3A E:HEM501 4.3 25.6 1.0 C2B E:HEM501 4.3 31.1 1.0 NE2 E:GLN352 4.4 27.2 1.0 CB E:PRO243 4.8 22.6 1.0 CD E:PRO364 4.9 25.3 1.0 C E:CYS363 5.0 27.1 1.0

Iron binding site 6 out of 6 in the P450 Bs Beta Mutant F46A


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of P450 Bs Beta Mutant F46A within 5.0Å range: probe atom residue distance (Å) B Occ F:Fe501 b:22.2 occ:1.00 FE F:HEM501 0.0 22.2 1.0 ND F:HEM501 2.0 21.7 1.0 NA F:HEM501 2.0 22.6 1.0 NC F:HEM501 2.1 22.3 1.0 NB F:HEM501 2.1 27.5 1.0 SG F:CYS363 2.3 22.0 1.0 O F:HOH604 2.7 31.7 1.0 C4D F:HEM501 3.0 19.1 1.0 C1D F:HEM501 3.0 21.0 1.0 C4C F:HEM501 3.0 25.0 1.0 C1A F:HEM501 3.0 23.1 1.0 C1C F:HEM501 3.1 25.9 1.0 C4B F:HEM501 3.1 22.2 1.0 C4A F:HEM501 3.1 22.8 1.0 C1B F:HEM501 3.1 27.5 1.0 CB F:CYS363 3.2 19.1 1.0 CHD F:HEM501 3.4 20.7 1.0 CHA F:HEM501 3.4 20.2 1.0 CHC F:HEM501 3.4 23.4 1.0 CHB F:HEM501 3.5 24.2 1.0 CA F:CYS363 4.1 19.0 1.0 C3D F:HEM501 4.2 25.3 1.0 C2D F:HEM501 4.2 22.2 1.0 C3C F:HEM501 4.3 23.8 1.0 C2A F:HEM501 4.3 31.1 1.0 C3B F:HEM501 4.3 32.8 1.0 C2C F:HEM501 4.3 25.6 1.0 C3A F:HEM501 4.3 25.7 1.0 C2B F:HEM501 4.3 33.5 1.0 NE2 F:GLN352 4.4 19.9 1.0 C2 F:PLM502 4.9 34.4 1.0 CB F:PRO243 4.9 21.9 1.0 C F:CYS363 4.9 22.7 1.0 CD F:PRO364 5.0 20.8 1.0

Y.Jiang, P.Gong, Z.Li, Z.Li, Y.Li, B.Wang, H.Huang, W.Peng, X.Gao, S.Li. Unexpected Activities of CYP152 Peroxygenases Towards Non-Carboxylic Substrates Reveal Novel Substrate Recognition Mechanism and Catalytic Versatility. Angew.Chem.Int.Ed.Engl. 06614 2025.
ISSN: ESSN 1521-3773
PubMed: 40252015
DOI: 10.1002/ANIE.202506614