Iron in PDB 8q2f: Cytochrome P450 BM3 Amox-A Heme Domain

All present enzymatic activity of Cytochrome P450 BM3 Amox-A Heme Domain:
1.14.14.1; 1.6.2.4;

The structure of Cytochrome P450 BM3 Amox-A Heme Domain, PDB code: 8q2f was solved by C.Klaus, J.L.Kowal, S.C.Hammer, H.H.Niemann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	123.34 / 3.43
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	167.44, 167.44, 364.743, 90, 90, 90
R / Rfree (%)	17.5 / 22.6

The binding sites of Iron atom in the Cytochrome P450 BM3 Amox-A Heme Domain (pdb code 8q2f). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 6 binding sites of Iron where determined in the Cytochrome P450 BM3 Amox-A Heme Domain, PDB code: 8q2f:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6;

Iron binding site 1 out of 6 in the Cytochrome P450 BM3 Amox-A Heme Domain


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Cytochrome P450 BM3 Amox-A Heme Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:67.8 occ:1.00 FE A:HEM501 0.0 67.8 1.0 ND A:HEM501 2.0 58.3 1.0 NB A:HEM501 2.0 68.4 1.0 NA A:HEM501 2.1 68.6 1.0 NC A:HEM501 2.1 79.6 1.0 SG A:CYS400 2.3 64.5 1.0 C1D A:HEM501 3.0 60.3 1.0 C4D A:HEM501 3.0 64.7 1.0 C4C A:HEM501 3.1 68.3 1.0 C4B A:HEM501 3.1 62.3 1.0 C1C A:HEM501 3.1 86.5 1.0 C1B A:HEM501 3.1 69.6 1.0 C4A A:HEM501 3.1 65.9 1.0 C1A A:HEM501 3.1 62.2 1.0 CB A:CYS400 3.3 68.6 1.0 CHD A:HEM501 3.4 63.6 1.0 CHA A:HEM501 3.4 61.2 1.0 CHC A:HEM501 3.4 75.5 1.0 CHB A:HEM501 3.4 69.8 1.0 CA A:CYS400 4.1 69.0 1.0 C2D A:HEM501 4.2 62.2 1.0 C3D A:HEM501 4.3 61.5 1.0 C3C A:HEM501 4.3 67.0 1.0 C2C A:HEM501 4.3 75.2 1.0 C3B A:HEM501 4.3 62.6 1.0 C2B A:HEM501 4.3 71.2 1.0 C3A A:HEM501 4.3 51.1 1.0 C2A A:HEM501 4.3 57.7 1.0 C A:CYS400 4.9 68.0 1.0

Iron binding site 2 out of 6 in the Cytochrome P450 BM3 Amox-A Heme Domain


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Cytochrome P450 BM3 Amox-A Heme Domain within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:78.5 occ:1.00 FE B:HEM501 0.0 78.5 1.0 ND B:HEM501 2.0 73.1 1.0 NA B:HEM501 2.0 89.5 1.0 NC B:HEM501 2.1 88.9 1.0 NB B:HEM501 2.1 79.4 1.0 SG B:CYS400 2.3 78.2 1.0 C1C B:HEM501 3.0 89.3 1.0 C4D B:HEM501 3.0 77.8 1.0 C1D B:HEM501 3.1 82.0 1.0 C4C B:HEM501 3.1 84.6 1.0 C1A B:HEM501 3.1 76.8 1.0 C4A B:HEM501 3.1 90.9 1.0 C4B B:HEM501 3.1 77.5 1.0 C1B B:HEM501 3.1 76.0 1.0 CB B:CYS400 3.3 92.1 1.0 CHA B:HEM501 3.4 75.7 1.0 CHD B:HEM501 3.4 78.9 1.0 CHC B:HEM501 3.4 88.9 1.0 CHB B:HEM501 3.5 79.8 1.0 CA B:CYS400 4.1 87.3 1.0 C2C B:HEM501 4.2 73.3 1.0 C3C B:HEM501 4.2 73.6 1.0 C3D B:HEM501 4.3 87.6 1.0 C2D B:HEM501 4.3 71.7 1.0 C2A B:HEM501 4.3 79.1 1.0 C3A B:HEM501 4.3 77.6 1.0 C3B B:HEM501 4.3 64.0 1.0 C2B B:HEM501 4.3 68.7 1.0 C B:CYS400 5.0 88.0 1.0 OG1 B:THR268 5.0 81.0 1.0

Iron binding site 3 out of 6 in the Cytochrome P450 BM3 Amox-A Heme Domain


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Cytochrome P450 BM3 Amox-A Heme Domain within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe501 b:80.4 occ:1.00 FE C:HEM501 0.0 80.4 1.0 ND C:HEM501 2.0 90.6 1.0 NA C:HEM501 2.0 88.6 1.0 NB C:HEM501 2.0 83.5 1.0 NC C:HEM501 2.0 85.1 1.0 SG C:CYS400 2.3 81.9 1.0 C1C C:HEM501 3.0 92.7 1.0 C1D C:HEM501 3.0 97.8 1.0 C4B C:HEM501 3.1 87.3 1.0 C4C C:HEM501 3.1 80.1 1.0 C1A C:HEM501 3.1 81.0 1.0 C4D C:HEM501 3.1 92.0 1.0 C4A C:HEM501 3.1 88.0 1.0 C1B C:HEM501 3.1 83.4 1.0 CB C:CYS400 3.3 90.6 1.0 CHC C:HEM501 3.4 100.9 1.0 CHD C:HEM501 3.4 89.4 1.0 CHA C:HEM501 3.4 84.9 1.0 CHB C:HEM501 3.4 87.3 1.0 CA C:CYS400 4.0 95.1 1.0 C2C C:HEM501 4.2 80.0 1.0 C3C C:HEM501 4.2 78.2 1.0 C2D C:HEM501 4.3 89.3 1.0 C3D C:HEM501 4.3 92.0 1.0 C2A C:HEM501 4.3 76.3 1.0 C3A C:HEM501 4.3 72.9 1.0 C3B C:HEM501 4.3 75.1 1.0 C2B C:HEM501 4.3 81.6 1.0 C C:CYS400 4.9 90.1 1.0

Iron binding site 4 out of 6 in the Cytochrome P450 BM3 Amox-A Heme Domain


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Cytochrome P450 BM3 Amox-A Heme Domain within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe501 b:89.7 occ:1.00 FE D:HEM501 0.0 89.7 1.0 ND D:HEM501 2.0 97.2 1.0 NA D:HEM501 2.1 93.5 1.0 NC D:HEM501 2.1 97.7 1.0 NB D:HEM501 2.1 101.8 1.0 SG D:CYS400 2.3 87.7 1.0 C1D D:HEM501 3.0 95.4 1.0 C4D D:HEM501 3.0 96.2 1.0 C1C D:HEM501 3.1 98.4 1.0 C4C D:HEM501 3.1 98.3 1.0 C4B D:HEM501 3.1 99.4 1.0 C1A D:HEM501 3.1 90.9 1.0 C4A D:HEM501 3.1 92.2 1.0 C1B D:HEM501 3.1 92.9 1.0 CB D:CYS400 3.2 90.4 1.0 CHD D:HEM501 3.4 89.4 1.0 CHC D:HEM501 3.4 102.3 1.0 CHA D:HEM501 3.4 84.2 1.0 CHB D:HEM501 3.5 96.7 1.0 CA D:CYS400 4.0 90.6 1.0 C2C D:HEM501 4.2 93.6 1.0 C3C D:HEM501 4.3 102.6 1.0 C3D D:HEM501 4.3 101.6 1.0 C2D D:HEM501 4.3 95.3 1.0 C3B D:HEM501 4.3 78.3 1.0 C2A D:HEM501 4.3 91.3 1.0 C3A D:HEM501 4.3 83.7 1.0 C2B D:HEM501 4.3 78.8 1.0 C D:CYS400 4.9 92.0 1.0

Iron binding site 5 out of 6 in the Cytochrome P450 BM3 Amox-A Heme Domain


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Cytochrome P450 BM3 Amox-A Heme Domain within 5.0Å range: probe atom residue distance (Å) B Occ E:Fe501 b:70.9 occ:1.00 FE E:HEM501 0.0 70.9 1.0 ND E:HEM501 2.0 63.3 1.0 NC E:HEM501 2.1 69.5 1.0 NB E:HEM501 2.1 77.0 1.0 NA E:HEM501 2.1 63.4 1.0 SG E:CYS400 2.3 70.9 1.0 C1D E:HEM501 3.0 63.1 1.0 C4D E:HEM501 3.0 74.7 1.0 C1C E:HEM501 3.1 79.8 1.0 C4C E:HEM501 3.1 63.6 1.0 C4B E:HEM501 3.1 66.8 1.0 C4A E:HEM501 3.1 63.2 1.0 C1B E:HEM501 3.1 70.2 1.0 C1A E:HEM501 3.1 62.5 1.0 CB E:CYS400 3.2 71.7 1.0 CHD E:HEM501 3.4 62.2 1.0 CHC E:HEM501 3.4 73.4 1.0 CHA E:HEM501 3.4 62.0 1.0 CHB E:HEM501 3.4 64.8 1.0 CA E:CYS400 4.0 73.0 1.0 C3C E:HEM501 4.2 57.5 1.0 C2C E:HEM501 4.2 69.7 1.0 C3D E:HEM501 4.3 75.4 1.0 C2D E:HEM501 4.3 62.5 1.0 C3A E:HEM501 4.3 63.2 1.0 C3B E:HEM501 4.3 61.8 1.0 C2B E:HEM501 4.3 62.3 1.0 C2A E:HEM501 4.3 70.0 1.0 C E:CYS400 4.8 75.1 1.0

Iron binding site 6 out of 6 in the Cytochrome P450 BM3 Amox-A Heme Domain


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Cytochrome P450 BM3 Amox-A Heme Domain within 5.0Å range: probe atom residue distance (Å) B Occ F:Fe501 b:111.3 occ:1.00 FE F:HEM501 0.0 111.3 1.0 ND F:HEM501 2.0 100.4 1.0 NA F:HEM501 2.0 113.5 1.0 NB F:HEM501 2.1 118.1 1.0 NC F:HEM501 2.1 116.2 1.0 SG F:CYS400 2.3 104.3 1.0 C4D F:HEM501 3.0 105.3 1.0 C1A F:HEM501 3.0 112.5 1.0 C1D F:HEM501 3.0 102.3 1.0 C4A F:HEM501 3.0 117.0 1.0 C1B F:HEM501 3.1 106.2 1.0 C4C F:HEM501 3.1 106.2 1.0 C4B F:HEM501 3.1 111.3 1.0 C1C F:HEM501 3.1 103.6 1.0 CHA F:HEM501 3.4 114.4 1.0 CHD F:HEM501 3.4 99.6 1.0 CHB F:HEM501 3.4 110.3 1.0 CB F:CYS400 3.4 108.7 1.0 CHC F:HEM501 3.5 106.9 1.0 CA F:CYS400 4.2 99.5 1.0 C3D F:HEM501 4.2 102.2 1.0 C2D F:HEM501 4.2 100.3 1.0 C3A F:HEM501 4.3 108.7 1.0 C2A F:HEM501 4.3 105.3 1.0 C2C F:HEM501 4.3 90.1 1.0 C3C F:HEM501 4.3 91.8 1.0 C2B F:HEM501 4.3 92.3 1.0 C3B F:HEM501 4.3 92.7 1.0 OG1 F:THR268 5.0 95.6 1.0

C.Klaus, J.Soler, G.Kubik, Y.Gumulya, Y.Hui, E.J.Watkins-Dulaney, Ml.Heitland, M.Sommer, A.Klein, J.L.Kowal, H.H.Niemann, F.H.Arnold, Garcia-Borras.M., S.C.Hammer. Directed Evolution Enables Dynamic Control of Transient Intermediates For Anti-Markovnikov Wacker-Tsuji-Type Oxidation of Unactivated Alkenes Chemrxiv 2024.
ISSN: ISSN 2573-2293
DOI: 10.26434/CHEMRXIV-2024-J0229-V2