Iron in PDB 5b2x: Crystal Structure of P450BM3 Mutant with N-Perfluoroheptanoyl-L- Tryptophan

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

The structure of Crystal Structure of P450BM3 Mutant with N-Perfluoroheptanoyl-L- Tryptophan, PDB code: 5b2x 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)	19.17 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.402, 147.355, 64.301, 90.00, 100.10, 90.00
R / Rfree (%)	18 / 21.6

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

Fluorine

(F)

26 atoms

The binding sites of Iron atom in the Crystal Structure of P450BM3 Mutant with N-Perfluoroheptanoyl-L- Tryptophan (pdb code 5b2x). 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 Mutant with N-Perfluoroheptanoyl-L- Tryptophan, PDB code: 5b2x:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of P450BM3 Mutant with N-Perfluoroheptanoyl-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 Mutant with N-Perfluoroheptanoyl-L- Tryptophan within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:12.4 occ:1.00 FE A:HEM501 0.0 12.4 1.0 ND A:HEM501 1.9 12.1 1.0 NA A:HEM501 2.0 11.4 1.0 NC A:HEM501 2.1 12.4 1.0 NB A:HEM501 2.1 12.2 1.0 SG A:CYS400 2.3 12.0 1.0 S A:DMS503 2.4 22.1 1.0 C4D A:HEM501 2.9 11.8 1.0 C1D A:HEM501 3.0 12.0 1.0 O A:DMS503 3.0 24.3 1.0 C4A A:HEM501 3.0 11.5 1.0 C1A A:HEM501 3.0 11.6 1.0 C4B A:HEM501 3.0 12.7 1.0 C1B A:HEM501 3.0 12.1 1.0 C4C A:HEM501 3.1 12.8 1.0 C1C A:HEM501 3.1 13.1 1.0 CB A:CYS400 3.3 11.7 1.0 CHA A:HEM501 3.4 11.8 1.0 CHD A:HEM501 3.4 12.5 1.0 CHB A:HEM501 3.4 11.3 1.0 CHC A:HEM501 3.5 12.9 1.0 C2 A:DMS503 3.6 22.7 1.0 C1 A:DMS503 3.6 22.1 1.0 CA A:CYS400 4.1 11.6 1.0 C3A A:HEM501 4.2 10.9 1.0 C3D A:HEM501 4.2 12.1 1.0 C2D A:HEM501 4.2 12.2 1.0 C2A A:HEM501 4.2 11.2 1.0 C3C A:HEM501 4.3 13.6 1.0 C2B A:HEM501 4.3 12.0 1.0 C2C A:HEM501 4.3 13.2 1.0 C3B A:HEM501 4.3 12.5 1.0 N A:GLY402 4.8 12.1 1.0 C A:CYS400 4.8 11.6 1.0

Iron binding site 2 out of 2 in the Crystal Structure of P450BM3 Mutant with N-Perfluoroheptanoyl-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 Mutant with N-Perfluoroheptanoyl-L- Tryptophan within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:10.7 occ:1.00 FE B:HEM501 0.0 10.7 1.0 ND B:HEM501 1.9 10.3 1.0 NA B:HEM501 2.0 10.2 1.0 NC B:HEM501 2.1 10.6 1.0 NB B:HEM501 2.1 10.8 1.0 SG B:CYS400 2.3 11.2 1.0 S B:DMS502 2.4 17.9 1.0 C1D B:HEM501 2.9 10.4 1.0 C4D B:HEM501 2.9 10.3 1.0 C4C B:HEM501 3.0 10.8 1.0 C4B B:HEM501 3.0 11.0 1.0 C1A B:HEM501 3.0 10.5 1.0 C4A B:HEM501 3.0 10.5 1.0 O B:DMS502 3.1 19.1 1.0 C1C B:HEM501 3.1 10.9 1.0 C1B B:HEM501 3.1 11.2 1.0 CB B:CYS400 3.3 10.8 1.0 CHD B:HEM501 3.4 10.5 1.0 CHA B:HEM501 3.4 10.5 1.0 CHC B:HEM501 3.4 11.1 1.0 CHB B:HEM501 3.5 10.8 1.0 C1 B:DMS502 3.5 18.2 1.0 C2 B:DMS502 3.6 18.1 1.0 CA B:CYS400 4.0 10.5 1.0 C2D B:HEM501 4.2 10.2 1.0 C3D B:HEM501 4.2 10.2 1.0 C2A B:HEM501 4.2 10.2 1.0 C3A B:HEM501 4.2 10.3 1.0 C3C B:HEM501 4.3 11.3 1.0 C2C B:HEM501 4.3 11.2 1.0 C3B B:HEM501 4.3 11.7 1.0 C2B B:HEM501 4.3 11.5 1.0 C B:CYS400 4.8 10.8 1.0 N B:GLY402 4.8 11.7 1.0 CB B:ALA264 5.0 15.1 1.0

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