Iron in PDB 3wsp: Crystal Structure of P450BM3 with N-Perfluorononanoyl-L-Tryptophan

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

The structure of Crystal Structure of P450BM3 with N-Perfluorononanoyl-L-Tryptophan, PDB code: 3wsp 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)	19.96 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.875, 145.392, 63.029, 90.00, 97.06, 90.00
R / Rfree (%)	17.4 / 21.2

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

Fluorine

(F)

34 atoms

The binding sites of Iron atom in the Crystal Structure of P450BM3 with N-Perfluorononanoyl-L-Tryptophan (pdb code 3wsp). 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-Perfluorononanoyl-L-Tryptophan, PDB code: 3wsp:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of P450BM3 with N-Perfluorononanoyl-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-Perfluorononanoyl-L-Tryptophan within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:12.7 occ:1.00 FE A:HEM501 0.0 12.7 1.0 ND A:HEM501 2.0 11.5 1.0 NA A:HEM501 2.0 12.2 1.0 NC A:HEM501 2.1 13.5 1.0 NB A:HEM501 2.1 12.1 1.0 SG A:CYS400 2.3 14.1 1.0 S A:DMS503 2.6 29.0 1.0 C1D A:HEM501 3.0 12.0 1.0 C4D A:HEM501 3.0 12.3 1.0 C1A A:HEM501 3.0 11.8 1.0 C4B A:HEM501 3.0 13.0 1.0 C4A A:HEM501 3.0 12.5 1.0 C4C A:HEM501 3.0 14.2 1.0 C1B A:HEM501 3.1 12.2 1.0 C1C A:HEM501 3.1 14.6 1.0 O A:DMS503 3.3 30.1 1.0 CB A:CYS400 3.4 12.5 1.0 CHA A:HEM501 3.4 12.4 1.0 CHD A:HEM501 3.4 12.5 1.0 CHC A:HEM501 3.4 13.4 1.0 CHB A:HEM501 3.4 11.8 1.0 C1 A:DMS503 3.6 27.9 1.0 C2 A:DMS503 3.8 30.1 1.0 CA A:CYS400 4.0 11.3 1.0 C2A A:HEM501 4.2 11.8 1.0 C3A A:HEM501 4.2 11.9 1.0 C2D A:HEM501 4.2 11.7 1.0 C3D A:HEM501 4.2 11.7 1.0 C3C A:HEM501 4.3 15.3 1.0 C2C A:HEM501 4.3 16.2 1.0 C3B A:HEM501 4.3 12.7 1.0 C2B A:HEM501 4.3 12.3 1.0 O A:ALA264 4.7 25.3 0.6 C A:CYS400 4.8 12.2 1.0 N A:GLY402 4.8 13.1 1.0 CB A:ALA264 4.9 22.2 0.6 N A:ILE401 5.0 11.7 1.0

Iron binding site 2 out of 2 in the Crystal Structure of P450BM3 with N-Perfluorononanoyl-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-Perfluorononanoyl-L-Tryptophan within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:11.4 occ:1.00 FE B:HEM501 0.0 11.4 1.0 ND B:HEM501 1.9 10.0 1.0 NA B:HEM501 2.0 10.4 1.0 NC B:HEM501 2.0 11.7 1.0 NB B:HEM501 2.1 10.6 1.0 SG B:CYS400 2.3 12.8 1.0 S B:DMS503 2.4 25.0 1.0 C1D B:HEM501 3.0 10.7 1.0 C4D B:HEM501 3.0 10.5 1.0 C4C B:HEM501 3.0 12.3 1.0 C4B B:HEM501 3.0 11.3 1.0 C1A B:HEM501 3.1 10.7 1.0 C4A B:HEM501 3.1 11.0 1.0 C1B B:HEM501 3.1 11.2 1.0 C1C B:HEM501 3.1 12.2 1.0 O B:DMS503 3.3 27.0 1.0 CB B:CYS400 3.3 11.4 1.0 CHD B:HEM501 3.4 10.6 1.0 CHC B:HEM501 3.4 11.8 1.0 CHA B:HEM501 3.4 10.4 1.0 CHB B:HEM501 3.5 10.5 1.0 C1 B:DMS503 3.5 23.9 1.0 C2 B:DMS503 3.6 25.5 1.0 CA B:CYS400 4.0 11.7 1.0 C3C B:HEM501 4.2 14.3 1.0 C2D B:HEM501 4.2 10.5 1.0 C3A B:HEM501 4.2 10.9 1.0 C3D B:HEM501 4.2 10.3 1.0 C2A B:HEM501 4.2 10.9 1.0 C2C B:HEM501 4.2 13.5 1.0 C3B B:HEM501 4.3 11.7 1.0 C2B B:HEM501 4.3 11.0 1.0 N B:GLY402 4.8 12.5 1.0 C B:CYS400 4.8 11.7 1.0 N B:ILE401 5.0 12.3 1.0

Z.Cong, O.Shoji, C.Kasai, N.Kawakami, H.Sugimoto, Y.Shiro, Y.Watanabe. Activation of Wild-Type Cytochrome P450BM3 By the Next Generation of Decoy Molecules: Enhanced Hydroxylation of Gaseous Alkanes and Crystallographic Evidence. Acs Catalysis.
ISSN: ESSN 2155-5435
DOI: 10.1021/CS501592F