Iron in PDB 5b2v: Crystal Structure of P450BM3 with N-Perfluorohexanoyl-L-Tryptophan

All present enzymatic activity of Crystal Structure of P450BM3 with N-Perfluorohexanoyl-L-Tryptophan:
1.14.14.1; 1.6.2.4;

The structure of Crystal Structure of P450BM3 with N-Perfluorohexanoyl-L-Tryptophan, PDB code: 5b2v was solved by Z.Cong, O.Shoji, C.Kasai, H.Sugimoto, Y.Shiro, Y.Watanabe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.91 / 2.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.881, 147.491, 64.247, 90.00, 98.23, 90.00
R / Rfree (%)	21.5 / 25.5

The structure of Crystal Structure of P450BM3 with N-Perfluorohexanoyl-L-Tryptophan also contains other interesting chemical elements:

Fluorine

(F)

22 atoms

The binding sites of Iron atom in the Crystal Structure of P450BM3 with N-Perfluorohexanoyl-L-Tryptophan (pdb code 5b2v). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of P450BM3 with N-Perfluorohexanoyl-L-Tryptophan, PDB code: 5b2v:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of P450BM3 with N-Perfluorohexanoyl-L-Tryptophan


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of P450BM3 with N-Perfluorohexanoyl-L-Tryptophan within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:35.0 occ:1.00 FE A:HEM501 0.0 35.0 1.0 ND A:HEM501 1.9 35.2 1.0 NA A:HEM501 2.0 34.5 1.0 NC A:HEM501 2.1 35.6 1.0 NB A:HEM501 2.1 35.2 1.0 SG A:CYS400 2.5 33.9 1.0 C1D A:HEM501 2.9 35.2 1.0 C4D A:HEM501 2.9 35.1 1.0 C4A A:HEM501 3.0 34.5 1.0 C1A A:HEM501 3.0 34.7 1.0 C4B A:HEM501 3.0 35.4 1.0 C1B A:HEM501 3.1 35.0 1.0 C4C A:HEM501 3.1 36.1 1.0 C1C A:HEM501 3.1 35.8 1.0 CHA A:HEM501 3.4 35.0 1.0 CHB A:HEM501 3.4 35.1 1.0 CHD A:HEM501 3.4 35.7 1.0 CHC A:HEM501 3.4 35.3 1.0 CB A:CYS400 3.5 34.4 1.0 O A:ALA264 4.1 58.3 1.0 CA A:CYS400 4.2 34.8 1.0 C2D A:HEM501 4.2 35.2 1.0 C3D A:HEM501 4.2 35.1 1.0 C3A A:HEM501 4.2 34.4 1.0 C2A A:HEM501 4.2 34.7 1.0 C2B A:HEM501 4.3 35.4 1.0 C2C A:HEM501 4.3 36.5 1.0 C3C A:HEM501 4.3 36.6 1.0 C3B A:HEM501 4.3 35.6 1.0 CB A:ALA264 4.6 55.1 1.0 C A:ALA264 4.8 56.2 1.0

Iron binding site 2 out of 2 in the Crystal Structure of P450BM3 with N-Perfluorohexanoyl-L-Tryptophan


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of P450BM3 with N-Perfluorohexanoyl-L-Tryptophan within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:31.1 occ:1.00 FE B:HEM501 0.0 31.1 1.0 ND B:HEM501 1.9 30.6 1.0 NA B:HEM501 2.0 30.2 1.0 NC B:HEM501 2.1 31.3 1.0 NB B:HEM501 2.1 30.4 1.0 SG B:CYS400 2.4 32.7 1.0 O B:HOH646 2.8 41.1 1.0 C1D B:HEM501 2.9 31.0 1.0 C4D B:HEM501 2.9 30.7 1.0 C4A B:HEM501 3.0 29.9 1.0 C1A B:HEM501 3.0 30.5 1.0 C4B B:HEM501 3.0 30.7 1.0 C1B B:HEM501 3.1 30.8 1.0 C4C B:HEM501 3.1 31.4 1.0 C1C B:HEM501 3.1 31.2 1.0 CHA B:HEM501 3.4 30.8 1.0 CHD B:HEM501 3.4 31.1 1.0 CHB B:HEM501 3.4 30.4 1.0 CB B:CYS400 3.4 32.5 1.0 CHC B:HEM501 3.5 30.6 1.0 CA B:CYS400 4.1 33.0 1.0 C2D B:HEM501 4.2 30.7 1.0 C3D B:HEM501 4.2 30.9 1.0 C3A B:HEM501 4.2 30.2 1.0 C2A B:HEM501 4.2 30.0 1.0 C2B B:HEM501 4.3 30.9 1.0 C2C B:HEM501 4.3 31.4 1.0 C3C B:HEM501 4.3 31.8 1.0 C3B B:HEM501 4.3 31.0 1.0 O B:ALA264 4.4 51.7 1.0 CB B:ALA264 4.6 50.7 1.0 C B:ALA264 4.8 50.5 1.0 C B:CYS400 5.0 33.1 1.0

Z.Cong, O.Shoji, C.Kasai, H.Sugimoto, Y.Shiro, Y.Watanabe. Crystal Structure of P450BM3 with Decoy Molecules To Be Published.