Iron in PDB 4wg2: P411BM3-Cis T438S I263F Regioselective C-H Amination Catalyst

All present enzymatic activity of P411BM3-Cis T438S I263F Regioselective C-H Amination Catalyst:
1.14.14.1; 1.6.2.4;

The structure of P411BM3-Cis T438S I263F Regioselective C-H Amination Catalyst, PDB code: 4wg2 was solved by T.K.Hyster, C.C.Farwell, A.R.Buller, J.A.Mcintosh, F.H.Arnold, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.00 / 2.66
Space group	P 42 21 2
Cell size a, b, c (Å), α, β, γ (°)	206.897, 206.897, 119.385, 90.00, 90.00, 90.00
R / Rfree (%)	19.7 / 23.5

The binding sites of Iron atom in the P411BM3-Cis T438S I263F Regioselective C-H Amination Catalyst (pdb code 4wg2). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 3 binding sites of Iron where determined in the P411BM3-Cis T438S I263F Regioselective C-H Amination Catalyst, PDB code: 4wg2:
Jump to Iron binding site number: 1; 2; 3;

Iron binding site 1 out of 3 in the P411BM3-Cis T438S I263F Regioselective C-H Amination Catalyst


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of P411BM3-Cis T438S I263F Regioselective C-H Amination Catalyst within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe603 b:34.3 occ:1.00 FE A:HEM603 0.0 34.3 1.0 ND A:HEM603 1.9 32.3 1.0 NA A:HEM603 2.0 34.0 1.0 OG A:SER400 2.0 38.2 1.0 NC A:HEM603 2.1 32.9 1.0 NB A:HEM603 2.1 33.5 1.0 C1D A:HEM603 2.9 32.9 1.0 C4D A:HEM603 2.9 32.0 1.0 C4C A:HEM603 3.0 34.3 1.0 CB A:SER400 3.0 37.6 1.0 C1A A:HEM603 3.0 33.1 1.0 C4B A:HEM603 3.0 34.0 1.0 C1B A:HEM603 3.1 34.1 1.0 C4A A:HEM603 3.1 33.3 1.0 C1C A:HEM603 3.1 33.1 1.0 CHD A:HEM603 3.3 34.5 1.0 CHA A:HEM603 3.4 31.9 1.0 CHC A:HEM603 3.4 33.2 1.0 CHB A:HEM603 3.5 32.5 1.0 CA A:SER400 3.9 37.6 1.0 C2D A:HEM603 4.1 31.8 1.0 C3D A:HEM603 4.1 31.9 1.0 C3C A:HEM603 4.2 34.0 1.0 C2A A:HEM603 4.2 34.1 1.0 C3A A:HEM603 4.2 35.0 1.0 C2C A:HEM603 4.2 35.3 1.0 C2B A:HEM603 4.3 34.4 1.0 C3B A:HEM603 4.3 34.5 1.0 N A:GLY402 4.4 37.9 1.0 CA A:GLY402 4.7 38.3 1.0 C A:SER400 4.7 37.6 1.0 N A:ILE401 4.9 37.5 1.0

Iron binding site 2 out of 3 in the P411BM3-Cis T438S I263F Regioselective C-H Amination Catalyst


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of P411BM3-Cis T438S I263F Regioselective C-H Amination Catalyst within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe500 b:44.8 occ:1.00 FE B:HEM500 0.0 44.8 1.0 ND B:HEM500 1.9 44.2 1.0 NA B:HEM500 2.0 43.4 1.0 OG B:SER400 2.1 48.8 1.0 NB B:HEM500 2.1 39.9 1.0 NC B:HEM500 2.1 43.1 1.0 C1D B:HEM500 2.9 43.8 1.0 C4D B:HEM500 2.9 44.9 1.0 C1A B:HEM500 3.0 44.0 1.0 C1B B:HEM500 3.0 42.5 1.0 C4C B:HEM500 3.0 46.1 1.0 C4A B:HEM500 3.0 44.2 1.0 C4B B:HEM500 3.0 41.7 1.0 C1C B:HEM500 3.1 40.7 1.0 CB B:SER400 3.1 45.9 1.0 CHA B:HEM500 3.4 43.8 1.0 CHD B:HEM500 3.4 46.8 1.0 CHB B:HEM500 3.4 45.4 1.0 CHC B:HEM500 3.5 40.9 1.0 CA B:SER400 4.0 45.1 1.0 C2D B:HEM500 4.1 43.3 1.0 C3D B:HEM500 4.2 43.2 1.0 C2A B:HEM500 4.2 46.0 1.0 C3A B:HEM500 4.2 46.4 1.0 C3C B:HEM500 4.2 45.0 1.0 C2B B:HEM500 4.2 40.6 1.0 C2C B:HEM500 4.3 42.8 1.0 C3B B:HEM500 4.3 40.3 1.0 N B:GLY402 4.6 41.3 1.0 CA B:GLY402 4.8 42.5 1.0 C B:SER400 4.9 43.5 1.0 CB B:ALA264 5.0 64.7 1.0

Iron binding site 3 out of 3 in the P411BM3-Cis T438S I263F Regioselective C-H Amination Catalyst


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of P411BM3-Cis T438S I263F Regioselective C-H Amination Catalyst within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe602 b:38.3 occ:1.00 FE C:HEM602 0.0 38.3 1.0 ND C:HEM602 1.9 35.9 1.0 NA C:HEM602 2.0 35.0 1.0 NC C:HEM602 2.1 34.2 1.0 NB C:HEM602 2.1 31.1 1.0 OG C:SER400 2.1 49.2 1.0 C4D C:HEM602 2.9 36.7 1.0 C1D C:HEM602 2.9 36.1 1.0 C1A C:HEM602 3.0 37.1 1.0 C4C C:HEM602 3.0 35.2 1.0 C4B C:HEM602 3.0 31.3 1.0 C1B C:HEM602 3.0 32.3 1.0 C4A C:HEM602 3.0 36.0 1.0 C1C C:HEM602 3.1 33.4 1.0 CB C:SER400 3.2 46.4 1.0 CHA C:HEM602 3.3 36.2 1.0 CHD C:HEM602 3.3 36.1 1.0 CHB C:HEM602 3.4 35.1 1.0 CHC C:HEM602 3.4 32.5 1.0 CA C:SER400 3.9 46.5 1.0 C2D C:HEM602 4.1 37.2 1.0 C3D C:HEM602 4.1 38.9 1.0 C2A C:HEM602 4.2 39.3 1.0 C3A C:HEM602 4.2 39.5 1.0 C3C C:HEM602 4.2 34.3 1.0 C2C C:HEM602 4.2 33.2 1.0 C2B C:HEM602 4.2 30.5 1.0 C3B C:HEM602 4.3 31.0 1.0 N C:GLY402 4.7 44.7 1.0 C C:SER400 4.8 46.3 1.0 O C:ALA264 4.9 67.2 1.0 CA C:GLY402 5.0 45.1 1.0 N C:ILE401 5.0 45.3 1.0 CB C:ALA264 5.0 65.9 1.0

T.K.Hyster, C.C.Farwell, A.R.Buller, J.A.Mcintosh, F.H.Arnold. Enzyme-Controlled Nitrogen-Atom Transfer Enables Regiodivergent C-H Amination. J.Am.Chem.Soc. V. 136 15505 2014.
ISSN: ESSN 1520-5126
PubMed: 25325618
DOI: 10.1021/JA509308V