Iron in PDB 6k3q: Crystal Structure of P450BM3 with N-(3-Cyclohexylpropanoyl)-L-Prolyl- L-Phenylalanine

All present enzymatic activity of Crystal Structure of P450BM3 with N-(3-Cyclohexylpropanoyl)-L-Prolyl- L-Phenylalanine:
1.14.14.1; 1.6.2.4;

The structure of Crystal Structure of P450BM3 with N-(3-Cyclohexylpropanoyl)-L-Prolyl- L-Phenylalanine, PDB code: 6k3q was solved by O.Shoji, K.Yonemura, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.31 / 2.06
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.952, 148.479, 64.478, 90.00, 99.31, 90.00
R / Rfree (%)	21 / 26.5

The binding sites of Iron atom in the Crystal Structure of P450BM3 with N-(3-Cyclohexylpropanoyl)-L-Prolyl- L-Phenylalanine (pdb code 6k3q). 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-(3-Cyclohexylpropanoyl)-L-Prolyl- L-Phenylalanine, PDB code: 6k3q:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of P450BM3 with N-(3-Cyclohexylpropanoyl)-L-Prolyl- L-Phenylalanine


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-(3-Cyclohexylpropanoyl)-L-Prolyl- L-Phenylalanine within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:22.6 occ:1.00 FE A:HEM501 0.0 22.6 1.0 ND A:HEM501 1.9 19.5 1.0 NA A:HEM501 2.0 20.9 1.0 NC A:HEM501 2.1 23.9 1.0 NB A:HEM501 2.1 19.6 1.0 SG A:CYS400 2.3 20.1 1.0 S A:DMS502 2.5 31.3 1.0 C4D A:HEM501 2.9 22.2 1.0 C1D A:HEM501 3.0 22.8 1.0 O A:DMS502 3.0 48.9 1.0 C1A A:HEM501 3.0 22.8 1.0 C4B A:HEM501 3.0 22.8 1.0 C4C A:HEM501 3.0 26.0 1.0 C4A A:HEM501 3.1 23.1 1.0 C1B A:HEM501 3.1 22.6 1.0 C1C A:HEM501 3.1 24.7 1.0 CB A:CYS400 3.2 26.5 1.0 CHA A:HEM501 3.4 20.8 1.0 CHC A:HEM501 3.4 23.0 1.0 CHD A:HEM501 3.5 24.2 1.0 CHB A:HEM501 3.5 22.5 1.0 C2 A:DMS502 3.6 34.5 1.0 C1 A:DMS502 3.9 34.9 1.0 CA A:CYS400 4.0 25.4 1.0 C3C A:HEM501 4.2 26.7 1.0 C2A A:HEM501 4.2 21.9 1.0 C3A A:HEM501 4.2 22.5 1.0 C3D A:HEM501 4.3 24.0 1.0 C2C A:HEM501 4.3 27.1 1.0 C2D A:HEM501 4.3 22.8 1.0 C3B A:HEM501 4.3 24.4 1.0 C2B A:HEM501 4.3 23.1 1.0 C A:CYS400 4.8 27.3 1.0 CB A:ALA264 5.0 35.7 1.0 N A:ILE401 5.0 29.6 1.0 N A:GLY402 5.0 27.4 1.0

Iron binding site 2 out of 2 in the Crystal Structure of P450BM3 with N-(3-Cyclohexylpropanoyl)-L-Prolyl- L-Phenylalanine


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-(3-Cyclohexylpropanoyl)-L-Prolyl- L-Phenylalanine within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:23.8 occ:1.00 FE B:HEM501 0.0 23.8 1.0 ND B:HEM501 1.9 24.4 1.0 NA B:HEM501 2.0 25.1 1.0 NC B:HEM501 2.1 25.8 1.0 NB B:HEM501 2.1 24.1 1.0 SG B:CYS400 2.3 22.5 1.0 S B:DMS502 2.5 34.3 1.0 C1D B:HEM501 2.9 24.0 1.0 C4D B:HEM501 3.0 26.1 1.0 C4C B:HEM501 3.0 26.5 1.0 C1A B:HEM501 3.0 26.4 1.0 C4B B:HEM501 3.0 26.1 1.0 C4A B:HEM501 3.1 25.3 1.0 C1B B:HEM501 3.1 26.2 1.0 C1C B:HEM501 3.1 27.0 1.0 O B:DMS502 3.1 48.3 1.0 CB B:CYS400 3.2 22.9 1.0 CHD B:HEM501 3.4 24.7 1.0 CHC B:HEM501 3.5 24.8 1.0 CHA B:HEM501 3.5 24.3 1.0 CHB B:HEM501 3.5 27.0 1.0 C2 B:DMS502 3.7 44.0 1.0 C1 B:DMS502 3.8 40.2 1.0 CA B:CYS400 4.0 24.1 1.0 C2D B:HEM501 4.2 23.4 1.0 C3C B:HEM501 4.2 28.6 1.0 C2A B:HEM501 4.2 25.0 1.0 C3D B:HEM501 4.3 25.5 1.0 C3A B:HEM501 4.3 25.1 1.0 C2C B:HEM501 4.3 27.2 1.0 C3B B:HEM501 4.3 24.7 1.0 C2B B:HEM501 4.3 24.7 1.0 C B:CYS400 4.7 25.0 1.0 CB B:ALA264 4.8 34.8 1.0 N B:ILE401 4.9 28.0 1.0 N B:GLY402 4.9 29.4 1.0

O.Shoji, K.Yonemura. Crystal Structure of P450BM3 with N-(3-Cyclohexylpropanoyl)-L-Prolyl-L-Phenylalanine To Be Published.