Iron in PDB 4h24: Cytochrome P450BM3-Cis Cyclopropanation Catalyst

All present enzymatic activity of Cytochrome P450BM3-Cis Cyclopropanation Catalyst:
1.14.14.1;

The structure of Cytochrome P450BM3-Cis Cyclopropanation Catalyst, PDB code: 4h24 was solved by P.S.Coelho, Z.J.Wang, M.E.Ener, S.A.Baril, A.Kannan, F.H.Arnold, E.M.Brustad, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.58 / 2.50
Space group	I 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	187.792, 62.745, 210.278, 90.00, 115.75, 90.00
R / Rfree (%)	18.4 / 24.7

The binding sites of Iron atom in the Cytochrome P450BM3-Cis Cyclopropanation Catalyst (pdb code 4h24). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Cytochrome P450BM3-Cis Cyclopropanation Catalyst, PDB code: 4h24:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Cytochrome P450BM3-Cis Cyclopropanation Catalyst


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Cytochrome P450BM3-Cis Cyclopropanation Catalyst within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe500 b:26.8 occ:1.00 FE A:HEM500 0.0 26.8 1.0 NC A:HEM500 2.0 25.0 1.0 NB A:HEM500 2.0 24.9 1.0 ND A:HEM500 2.0 20.6 1.0 NA A:HEM500 2.1 26.0 1.0 SG A:CYS400 2.3 31.1 1.0 O A:HOH649 2.8 32.9 1.0 C4C A:HEM500 3.0 26.7 1.0 C4B A:HEM500 3.0 30.4 1.0 C1C A:HEM500 3.0 27.6 1.0 C1D A:HEM500 3.0 22.7 1.0 C1B A:HEM500 3.1 25.8 1.0 C1A A:HEM500 3.1 25.5 1.0 C4D A:HEM500 3.1 23.1 1.0 C4A A:HEM500 3.1 26.1 1.0 CB A:CYS400 3.3 27.2 1.0 CHD A:HEM500 3.4 25.6 1.0 CHC A:HEM500 3.4 30.3 1.0 CHA A:HEM500 3.5 22.9 1.0 CHB A:HEM500 3.5 26.5 1.0 CA A:CYS400 4.0 27.8 1.0 C3C A:HEM500 4.2 27.0 1.0 C3B A:HEM500 4.2 30.5 1.0 O A:HOH602 4.3 26.4 1.0 C2C A:HEM500 4.3 28.2 1.0 C2D A:HEM500 4.3 21.8 1.0 C2A A:HEM500 4.3 27.7 1.0 C2B A:HEM500 4.3 28.0 1.0 C3A A:HEM500 4.3 25.9 1.0 C3D A:HEM500 4.3 22.2 1.0 O A:ALA264 4.5 42.4 1.0 C A:CYS400 4.8 28.6 1.0 CB A:ALA264 4.9 38.7 1.0

Iron binding site 2 out of 4 in the Cytochrome P450BM3-Cis Cyclopropanation Catalyst


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Cytochrome P450BM3-Cis Cyclopropanation Catalyst within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe500 b:32.8 occ:1.00 FE B:HEM500 0.0 32.8 1.0 NA B:HEM500 2.0 35.2 1.0 NB B:HEM500 2.0 33.0 1.0 ND B:HEM500 2.1 29.8 1.0 NC B:HEM500 2.1 32.3 1.0 SG B:CYS400 2.2 36.9 1.0 O B:HOH605 3.0 28.1 1.0 C4A B:HEM500 3.0 35.6 1.0 C1B B:HEM500 3.0 32.5 1.0 C1D B:HEM500 3.0 29.6 1.0 C1A B:HEM500 3.0 35.2 1.0 C4C B:HEM500 3.0 32.1 1.0 C4B B:HEM500 3.1 35.3 1.0 C4D B:HEM500 3.1 31.0 1.0 C1C B:HEM500 3.2 33.9 1.0 CHB B:HEM500 3.4 34.4 1.0 CHD B:HEM500 3.4 31.1 1.0 CB B:CYS400 3.4 33.3 1.0 CHA B:HEM500 3.4 33.9 1.0 CHC B:HEM500 3.5 32.9 1.0 CA B:CYS400 4.0 34.0 1.0 C3A B:HEM500 4.2 34.9 1.0 C2B B:HEM500 4.2 36.2 1.0 C3B B:HEM500 4.3 35.7 1.0 C2A B:HEM500 4.3 35.4 1.0 C2D B:HEM500 4.3 30.7 1.0 C3C B:HEM500 4.3 31.3 1.0 C3D B:HEM500 4.3 31.2 1.0 C2C B:HEM500 4.4 35.0 1.0 O B:HOH628 4.6 38.5 1.0 N B:GLY402 4.8 32.2 1.0 C B:CYS400 4.9 33.7 1.0 N B:ILE401 5.0 32.6 1.0

Iron binding site 3 out of 4 in the Cytochrome P450BM3-Cis Cyclopropanation Catalyst


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Cytochrome P450BM3-Cis Cyclopropanation Catalyst within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe500 b:38.5 occ:1.00 FE C:HEM500 0.0 38.5 1.0 NA C:HEM500 2.1 39.8 1.0 NB C:HEM500 2.1 39.0 1.0 NC C:HEM500 2.1 36.6 1.0 ND C:HEM500 2.1 37.4 1.0 SG C:CYS400 2.3 41.6 1.0 O C:HOH631 2.4 38.8 1.0 C4C C:HEM500 3.0 36.5 1.0 C1B C:HEM500 3.0 40.9 1.0 C4A C:HEM500 3.0 41.4 1.0 C1D C:HEM500 3.1 37.2 1.0 C4B C:HEM500 3.1 37.5 1.0 C1A C:HEM500 3.1 38.9 1.0 C4D C:HEM500 3.1 38.4 1.0 C1C C:HEM500 3.1 37.1 1.0 CHD C:HEM500 3.4 35.9 1.0 CHB C:HEM500 3.4 41.1 1.0 CB C:CYS400 3.5 39.5 1.0 CHA C:HEM500 3.5 36.4 1.0 CHC C:HEM500 3.5 37.1 1.0 CA C:CYS400 4.1 40.3 1.0 C3C C:HEM500 4.3 35.2 1.0 C3B C:HEM500 4.3 40.0 1.0 C2B C:HEM500 4.3 40.7 1.0 C3A C:HEM500 4.3 41.2 1.0 C2A C:HEM500 4.3 39.7 1.0 C2C C:HEM500 4.3 33.7 1.0 C2D C:HEM500 4.3 35.5 1.0 C3D C:HEM500 4.4 37.3 1.0 O C:HOH604 4.4 29.2 1.0 C C:CYS400 4.8 40.8 1.0 O C:ALA264 4.8 47.4 1.0 N C:ILE401 4.9 40.9 1.0 N C:GLY402 5.0 41.2 1.0

Iron binding site 4 out of 4 in the Cytochrome P450BM3-Cis Cyclopropanation Catalyst


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Cytochrome P450BM3-Cis Cyclopropanation Catalyst within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe500 b:36.0 occ:1.00 FE D:HEM500 0.0 36.0 1.0 NC D:HEM500 2.0 35.8 1.0 NB D:HEM500 2.0 33.4 1.0 ND D:HEM500 2.0 34.9 1.0 NA D:HEM500 2.1 33.5 1.0 SG D:CYS400 2.3 34.7 1.0 C4C D:HEM500 3.0 36.1 1.0 C4B D:HEM500 3.0 36.2 1.0 C1A D:HEM500 3.1 33.8 1.0 C1D D:HEM500 3.1 34.9 1.0 C4D D:HEM500 3.1 32.4 1.0 C1C D:HEM500 3.1 37.4 1.0 C1B D:HEM500 3.1 33.4 1.0 C4A D:HEM500 3.1 33.0 1.0 CB D:CYS400 3.2 34.4 1.0 O D:HOH604 3.2 30.9 1.0 CHD D:HEM500 3.4 36.5 1.0 CHA D:HEM500 3.4 32.7 1.0 CHC D:HEM500 3.4 37.5 1.0 CHB D:HEM500 3.5 34.0 1.0 CA D:CYS400 3.9 34.7 1.0 C3C D:HEM500 4.3 36.2 1.0 C3B D:HEM500 4.3 34.1 1.0 C3D D:HEM500 4.3 32.0 1.0 C2A D:HEM500 4.3 31.9 1.0 C2C D:HEM500 4.3 37.3 1.0 C3A D:HEM500 4.3 31.2 1.0 C2D D:HEM500 4.3 33.5 1.0 C2B D:HEM500 4.3 35.6 1.0 O D:HOH627 4.6 39.1 1.0 C D:CYS400 4.8 34.8 1.0 O D:ALA264 4.8 51.1 1.0 N D:ILE401 4.9 34.7 1.0 N D:GLY402 4.9 36.0 1.0 CB D:ALA264 5.0 47.1 1.0

P.S.Coelho, Z.J.Wang, M.E.Ener, S.A.Baril, A.Kannan, F.H.Arnold, E.M.Brustad. A Serine-Substituted P450 Catalyzes Highly Efficient Carbene Transfer to Olefins in Vivo. Nat.Chem.Biol. V. 9 485 2013.
ISSN: ISSN 1552-4450
PubMed: 23792734
DOI: 10.1038/NCHEMBIO.1278