Iron in PDB 7ao7: Structure of CYP153A From Polaromonas Sp. in Complex with Octan-1-Ol

The structure of Structure of CYP153A From Polaromonas Sp. in Complex with Octan-1-Ol, PDB code: 7ao7 was solved by E.Zukic, B.Rowlinson, M.Sharma, S.Hoffmann, B.Hauer, G.Grogan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.17 / 2.55
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	72.503, 116.194, 288.309, 90, 90, 90
R / Rfree (%)	20.5 / 25.4

The binding sites of Iron atom in the Structure of CYP153A From Polaromonas Sp. in Complex with Octan-1-Ol (pdb code 7ao7). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 6 binding sites of Iron where determined in the Structure of CYP153A From Polaromonas Sp. in Complex with Octan-1-Ol, PDB code: 7ao7:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6;

Iron binding site 1 out of 6 in the Structure of CYP153A From Polaromonas Sp. in Complex with Octan-1-Ol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of CYP153A From Polaromonas Sp. in Complex with Octan-1-Ol within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:38.5 occ:1.00 FE A:HEM501 0.0 38.5 1.0 ND A:HEM501 1.9 33.4 1.0 NA A:HEM501 2.0 27.0 1.0 NC A:HEM501 2.0 31.7 1.0 NB A:HEM501 2.0 33.9 1.0 SG A:CYS365 2.2 40.4 1.0 OAB A:OC9502 2.8 59.7 1.0 C1D A:HEM501 2.9 37.1 1.0 C4D A:HEM501 2.9 32.6 1.0 C1A A:HEM501 2.9 29.6 1.0 C4B A:HEM501 3.0 32.8 1.0 C1C A:HEM501 3.0 35.0 1.0 C1B A:HEM501 3.0 37.3 1.0 C4A A:HEM501 3.0 27.9 1.0 C4C A:HEM501 3.1 34.5 1.0 CB A:CYS365 3.3 43.4 1.0 CHA A:HEM501 3.3 29.3 1.0 CHC A:HEM501 3.4 33.9 1.0 CHD A:HEM501 3.4 37.5 1.0 CHB A:HEM501 3.4 31.4 1.0 CAD A:OC9502 3.9 60.0 1.0 CA A:CYS365 4.0 42.5 1.0 C2D A:HEM501 4.2 36.5 1.0 C2C A:HEM501 4.2 33.5 1.0 C2A A:HEM501 4.2 31.6 1.0 C3A A:HEM501 4.2 28.9 1.0 C3D A:HEM501 4.2 33.8 1.0 C3C A:HEM501 4.3 32.0 1.0 C2B A:HEM501 4.3 36.4 1.0 C3B A:HEM501 4.3 36.5 1.0 C A:CYS365 4.8 42.7 1.0 O A:GLY254 4.8 49.1 1.0 N A:GLY367 4.9 58.9 1.0 CA A:GLY254 4.9 54.5 1.0 N A:VAL366 4.9 48.2 1.0

Iron binding site 2 out of 6 in the Structure of CYP153A From Polaromonas Sp. in Complex with Octan-1-Ol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of CYP153A From Polaromonas Sp. in Complex with Octan-1-Ol within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:31.3 occ:1.00 FE B:HEM501 0.0 31.3 1.0 ND B:HEM501 1.9 26.8 1.0 OAB B:OC9502 1.9 46.3 1.0 NA B:HEM501 2.0 27.0 1.0 NC B:HEM501 2.0 25.6 1.0 NB B:HEM501 2.1 27.6 1.0 SG B:CYS365 2.2 31.2 1.0 C1D B:HEM501 2.9 28.9 1.0 C4D B:HEM501 2.9 25.6 1.0 C1A B:HEM501 3.0 26.5 1.0 C4B B:HEM501 3.0 25.8 1.0 C4C B:HEM501 3.0 27.1 1.0 CAD B:OC9502 3.0 49.5 1.0 C1C B:HEM501 3.0 27.1 1.0 C1B B:HEM501 3.0 27.2 1.0 C4A B:HEM501 3.0 24.9 1.0 CHA B:HEM501 3.4 25.7 1.0 CHD B:HEM501 3.4 27.4 1.0 CHC B:HEM501 3.4 25.4 1.0 CB B:CYS365 3.4 32.9 1.0 CHB B:HEM501 3.4 27.5 1.0 CAF B:OC9502 4.0 47.7 1.0 C2D B:HEM501 4.1 27.1 1.0 C3D B:HEM501 4.1 27.3 1.0 CA B:CYS365 4.2 33.1 1.0 C2C B:HEM501 4.2 27.4 1.0 C3A B:HEM501 4.2 24.4 1.0 C2A B:HEM501 4.2 26.0 1.0 C3C B:HEM501 4.2 28.0 1.0 C2B B:HEM501 4.3 26.0 1.0 C3B B:HEM501 4.3 25.2 1.0 O B:GLY254 4.7 69.9 1.0 N B:GLY367 4.8 34.9 1.0 C B:CYS365 4.9 33.9 1.0 N B:VAL366 5.0 36.7 1.0

Iron binding site 3 out of 6 in the Structure of CYP153A From Polaromonas Sp. in Complex with Octan-1-Ol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Structure of CYP153A From Polaromonas Sp. in Complex with Octan-1-Ol within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe501 b:29.8 occ:1.00 FE C:HEM501 0.0 29.8 1.0 ND C:HEM501 1.9 30.0 1.0 NA C:HEM501 2.0 26.3 1.0 NB C:HEM501 2.1 29.8 1.0 NC C:HEM501 2.1 28.6 1.0 SG C:CYS365 2.3 33.8 1.0 OAB C:OC9502 2.7 46.9 1.0 C4D C:HEM501 2.9 28.9 1.0 C1D C:HEM501 2.9 26.8 1.0 C1A C:HEM501 3.0 27.4 1.0 C4A C:HEM501 3.0 25.7 1.0 C4B C:HEM501 3.0 32.0 1.0 C1B C:HEM501 3.1 28.7 1.0 C4C C:HEM501 3.1 27.8 1.0 C1C C:HEM501 3.1 29.8 1.0 CB C:CYS365 3.3 34.5 1.0 CHA C:HEM501 3.3 28.2 1.0 CHD C:HEM501 3.4 27.3 1.0 CHB C:HEM501 3.4 28.7 1.0 CHC C:HEM501 3.5 29.8 1.0 CAD C:OC9502 3.5 35.6 1.0 CA C:CYS365 3.9 31.3 1.0 C2D C:HEM501 4.2 25.1 1.0 C2A C:HEM501 4.2 29.1 1.0 C3A C:HEM501 4.2 26.8 1.0 C3D C:HEM501 4.2 25.7 1.0 C2C C:HEM501 4.2 28.4 1.0 C3C C:HEM501 4.3 28.7 1.0 C2B C:HEM501 4.3 28.0 1.0 C3B C:HEM501 4.3 31.1 1.0 C C:CYS365 4.7 30.9 1.0 N C:VAL366 4.7 31.4 1.0 N C:GLY367 4.7 32.3 1.0 CAF C:OC9502 4.9 35.3 1.0 O C:GLY254 4.9 41.6 1.0 CA C:GLY254 5.0 37.0 1.0

Iron binding site 4 out of 6 in the Structure of CYP153A From Polaromonas Sp. in Complex with Octan-1-Ol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Structure of CYP153A From Polaromonas Sp. in Complex with Octan-1-Ol within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe501 b:25.6 occ:1.00 FE D:HEM501 0.0 25.6 1.0 ND D:HEM501 1.9 24.4 1.0 OAB D:OC9502 2.0 47.6 1.0 NA D:HEM501 2.0 22.9 1.0 NB D:HEM501 2.1 22.4 1.0 NC D:HEM501 2.1 22.2 1.0 SG D:CYS365 2.3 25.8 1.0 C4D D:HEM501 2.9 25.1 1.0 C1D D:HEM501 2.9 22.7 1.0 C1A D:HEM501 3.0 23.1 1.0 C4B D:HEM501 3.0 21.4 1.0 C1B D:HEM501 3.0 23.0 1.0 C1C D:HEM501 3.0 23.8 1.0 C4A D:HEM501 3.0 24.7 1.0 C4C D:HEM501 3.1 24.5 1.0 CAD D:OC9502 3.1 46.3 1.0 CHA D:HEM501 3.4 23.4 1.0 CHC D:HEM501 3.4 21.9 1.0 CHD D:HEM501 3.4 26.5 1.0 CHB D:HEM501 3.4 25.3 1.0 CB D:CYS365 3.4 26.7 1.0 CAF D:OC9502 4.1 42.4 1.0 C2D D:HEM501 4.1 23.0 1.0 C3D D:HEM501 4.2 24.3 1.0 CA D:CYS365 4.2 27.0 1.0 C2A D:HEM501 4.2 23.8 1.0 C2B D:HEM501 4.2 21.9 1.0 C3A D:HEM501 4.2 23.6 1.0 C2C D:HEM501 4.2 26.0 1.0 C3B D:HEM501 4.3 21.2 1.0 C3C D:HEM501 4.3 25.3 1.0 O D:GLY254 4.6 44.8 1.0 N D:GLY367 4.9 27.0 1.0 C D:CYS365 4.9 27.2 1.0 N D:VAL366 5.0 29.6 1.0

Iron binding site 5 out of 6 in the Structure of CYP153A From Polaromonas Sp. in Complex with Octan-1-Ol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Structure of CYP153A From Polaromonas Sp. in Complex with Octan-1-Ol within 5.0Å range: probe atom residue distance (Å) B Occ E:Fe501 b:23.9 occ:1.00 FE E:HEM501 0.0 23.9 1.0 ND E:HEM501 1.9 24.7 1.0 NA E:HEM501 2.0 21.9 1.0 NB E:HEM501 2.1 22.2 1.0 NC E:HEM501 2.1 23.9 1.0 SG E:CYS365 2.3 23.7 1.0 OAB E:OC9502 2.4 35.2 1.0 C4D E:HEM501 2.9 23.4 1.0 C1D E:HEM501 2.9 25.3 1.0 C1A E:HEM501 3.0 24.9 1.0 C1B E:HEM501 3.0 24.6 1.0 C4B E:HEM501 3.0 22.1 1.0 C4A E:HEM501 3.1 23.2 1.0 C1C E:HEM501 3.1 23.9 1.0 C4C E:HEM501 3.1 23.8 1.0 CB E:CYS365 3.3 24.8 1.0 CHA E:HEM501 3.3 25.0 1.0 CHD E:HEM501 3.4 25.0 1.0 CHC E:HEM501 3.4 21.5 1.0 CHB E:HEM501 3.4 25.0 1.0 CAD E:OC9502 3.5 30.8 1.0 CA E:CYS365 3.9 24.7 1.0 C2D E:HEM501 4.2 24.6 1.0 C3D E:HEM501 4.2 24.4 1.0 C2A E:HEM501 4.2 23.8 1.0 C3A E:HEM501 4.3 23.2 1.0 C2C E:HEM501 4.3 23.3 1.0 C3C E:HEM501 4.3 23.7 1.0 C2B E:HEM501 4.3 25.2 1.0 C3B E:HEM501 4.3 24.6 1.0 C E:CYS365 4.7 25.0 1.0 CAF E:OC9502 4.8 29.3 1.0 N E:GLY367 4.8 26.5 1.0 N E:VAL366 4.8 23.2 1.0 O E:GLY254 4.9 26.2 1.0

Iron binding site 6 out of 6 in the Structure of CYP153A From Polaromonas Sp. in Complex with Octan-1-Ol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Structure of CYP153A From Polaromonas Sp. in Complex with Octan-1-Ol within 5.0Å range: probe atom residue distance (Å) B Occ F:Fe501 b:32.1 occ:1.00 FE F:HEM501 0.0 32.1 1.0 ND F:HEM501 1.9 27.2 1.0 NA F:HEM501 2.0 27.2 1.0 NB F:HEM501 2.0 28.3 1.0 NC F:HEM501 2.1 25.8 1.0 SG F:CYS365 2.3 40.0 1.0 C4D F:HEM501 2.8 28.8 1.0 C1D F:HEM501 2.9 26.9 1.0 C1A F:HEM501 2.9 27.2 1.0 C4B F:HEM501 3.0 30.7 1.0 C4A F:HEM501 3.0 28.1 1.0 C1B F:HEM501 3.0 30.8 1.0 C4C F:HEM501 3.0 24.0 1.0 C1C F:HEM501 3.1 26.6 1.0 CHA F:HEM501 3.3 25.2 1.0 CHD F:HEM501 3.3 27.1 1.0 CHB F:HEM501 3.4 29.8 1.0 CHC F:HEM501 3.5 28.3 1.0 CB F:CYS365 3.5 37.5 1.0 C3D F:HEM501 4.1 32.5 1.0 C2D F:HEM501 4.1 26.3 1.0 CA F:CYS365 4.2 38.3 1.0 C2A F:HEM501 4.2 32.1 1.0 C3A F:HEM501 4.2 29.1 1.0 C3C F:HEM501 4.2 25.8 1.0 C2B F:HEM501 4.3 28.3 1.0 C2C F:HEM501 4.3 26.4 1.0 C3B F:HEM501 4.3 27.9 1.0 O F:GLY254 4.5 52.0 1.0 N F:GLY367 4.8 34.3 1.0 C F:CYS365 4.9 37.0 1.0 C F:GLY254 4.9 43.8 1.0 N F:VAL366 5.0 36.8 1.0

L.R.Rapp, S.M.Marques, E.Zukic, B.Rowlinson, M.Sharma, G.Grogan, J.Damborsky, B.Hauer. Substrate Anchoring and Flexibility Reduction in CYP153AM.Aq Leads to Highly Improved Efficiency Toward Octanoic Acid Acs Catalysis V. 11 3182 2021.
ISSN: ESSN 2155-5435
DOI: 10.1021/ACSCATAL.0C05193