Iron in PDB 5xhj: Crystal Structure of P450BM3 with 5-Cyclohexylvaleroyl-L-Tryptophan

All present enzymatic activity of Crystal Structure of P450BM3 with 5-Cyclohexylvaleroyl-L-Tryptophan:
1.14.14.1; 1.6.2.4;

The structure of Crystal Structure of P450BM3 with 5-Cyclohexylvaleroyl-L-Tryptophan, PDB code: 5xhj was solved by K.Suzuki, O.Shoji, J.K.Stanfield, 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)	19.97 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.653, 146.779, 63.642, 90.00, 97.25, 90.00
R / Rfree (%)	17.8 / 20.6

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

Iron binding site 1 out of 2 in the Crystal Structure of P450BM3 with 5-Cyclohexylvaleroyl-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 5-Cyclohexylvaleroyl-L-Tryptophan within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:15.5 occ:1.00 FE A:HEM501 0.0 15.5 1.0 ND A:HEM501 1.9 15.6 1.0 NA A:HEM501 2.0 15.5 1.0 NC A:HEM501 2.1 15.6 1.0 NB A:HEM501 2.1 15.3 1.0 SG A:CYS400 2.4 15.9 1.0 C4D A:HEM501 2.9 15.7 1.0 C1D A:HEM501 3.0 15.3 1.0 C1A A:HEM501 3.0 15.8 1.0 C4B A:HEM501 3.0 15.4 1.0 C4A A:HEM501 3.1 15.7 1.0 C1B A:HEM501 3.1 15.5 1.0 C4C A:HEM501 3.1 15.4 1.0 C1C A:HEM501 3.1 15.8 1.0 CB A:CYS400 3.3 15.5 1.0 CHA A:HEM501 3.4 15.4 1.0 CHD A:HEM501 3.4 15.2 1.0 CHC A:HEM501 3.4 15.3 1.0 CHB A:HEM501 3.5 15.7 1.0 CA A:CYS400 4.0 15.5 1.0 C3D A:HEM501 4.2 15.7 1.0 C2D A:HEM501 4.2 15.8 1.0 C2A A:HEM501 4.2 15.7 1.0 C3A A:HEM501 4.3 15.2 1.0 C3C A:HEM501 4.3 15.6 1.0 C2C A:HEM501 4.3 16.1 1.0 C2B A:HEM501 4.3 15.2 1.0 C3B A:HEM501 4.3 15.3 1.0 CE2 A:PHE87 4.5 22.5 1.0 O A:ALA264 4.7 22.2 1.0 C A:CYS400 4.8 15.8 1.0 CB A:ALA264 4.9 24.2 1.0 N A:GLY402 4.9 17.0 1.0 N A:ILE401 5.0 15.8 1.0

Iron binding site 2 out of 2 in the Crystal Structure of P450BM3 with 5-Cyclohexylvaleroyl-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 5-Cyclohexylvaleroyl-L-Tryptophan within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:15.8 occ:1.00 FE B:HEM501 0.0 15.8 1.0 ND B:HEM501 1.9 16.4 1.0 NA B:HEM501 2.0 15.6 1.0 NC B:HEM501 2.1 16.5 1.0 NB B:HEM501 2.1 15.6 1.0 SG B:CYS400 2.3 15.6 1.0 O B:HOH787 2.4 27.9 1.0 C1D B:HEM501 2.9 16.3 1.0 C4D B:HEM501 2.9 16.0 1.0 C4A B:HEM501 3.0 15.6 1.0 C1A B:HEM501 3.0 15.8 1.0 C4B B:HEM501 3.1 15.7 1.0 C4C B:HEM501 3.1 16.4 1.0 C1B B:HEM501 3.1 15.7 1.0 C1C B:HEM501 3.1 16.4 1.0 CB B:CYS400 3.3 16.2 1.0 CHD B:HEM501 3.4 16.6 1.0 CHA B:HEM501 3.4 15.9 1.0 CHB B:HEM501 3.4 15.5 1.0 CHC B:HEM501 3.4 15.9 1.0 CA B:CYS400 4.0 16.2 1.0 C2D B:HEM501 4.2 17.1 1.0 C3D B:HEM501 4.2 16.7 1.0 C3A B:HEM501 4.2 15.4 1.0 C2A B:HEM501 4.2 15.9 1.0 C3C B:HEM501 4.3 17.1 1.0 C2C B:HEM501 4.3 17.0 1.0 C2B B:HEM501 4.3 15.2 1.0 C3B B:HEM501 4.3 15.9 1.0 CE2 B:PHE87 4.6 25.2 1.0 O B:ALA264 4.7 24.4 1.0 C B:CYS400 4.8 16.3 1.0 CB B:ALA264 4.9 25.4 1.0 N B:GLY402 5.0 17.5 1.0

K.Suzuki, J.K.Stanfield, O.Shoji, S.Yanagisawa, H.Sugimoto, Y.Shiro, Y.Watanabe. Control of Stereoselectivity of Benzylic Hydroxylation Catalysed By Wild-Type Cytochrome P450BM3 Using Decoy Molecules Catalysis Science and V. 7 3332 2017TECHNOLOGY.
ISSN: ISSN 2044-4753
DOI: 10.1039/C7CY01130J