Iron in PDB 7e46: Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L- Phenylalanine in Complex with (S)-(-)-1-Phenylethylamine

All present enzymatic activity of Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L- Phenylalanine in Complex with (S)-(-)-1-Phenylethylamine:
1.14.14.1; 1.6.2.4;

The structure of Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L- Phenylalanine in Complex with (S)-(-)-1-Phenylethylamine, PDB code: 7e46 was solved by J.K.Stanfield, H.Sugimoto, O.Shoji, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.61 / 1.91
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.855, 128.428, 148.81, 90, 90, 90
R / Rfree (%)	23.3 / 27.1

The binding sites of Iron atom in the Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L- Phenylalanine in Complex with (S)-(-)-1-Phenylethylamine (pdb code 7e46). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L- Phenylalanine in Complex with (S)-(-)-1-Phenylethylamine, PDB code: 7e46:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L- Phenylalanine in Complex with (S)-(-)-1-Phenylethylamine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L- Phenylalanine in Complex with (S)-(-)-1-Phenylethylamine within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe500 b:14.6 occ:1.00 FE A:HEM500 0.0 14.6 1.0 ND A:HEM500 2.0 15.4 1.0 NA A:HEM500 2.0 15.3 1.0 NB A:HEM500 2.1 16.8 1.0 NC A:HEM500 2.1 16.5 1.0 N A:98B502 2.1 17.9 1.0 SG A:CYS400 2.2 11.9 1.0 C1D A:HEM500 3.0 14.9 1.0 C4D A:HEM500 3.0 15.7 1.0 C1A A:HEM500 3.0 15.4 1.0 C4C A:HEM500 3.0 17.2 1.0 C4A A:HEM500 3.0 14.9 1.0 C1B A:HEM500 3.0 17.0 1.0 C4B A:HEM500 3.1 15.3 1.0 C1C A:HEM500 3.1 17.0 1.0 CB A:CYS400 3.2 11.9 1.0 CHB A:HEM500 3.4 16.6 1.0 CHD A:HEM500 3.4 16.7 1.0 CHA A:HEM500 3.4 15.5 1.0 C A:98B502 3.5 19.5 1.0 CHC A:HEM500 3.5 16.8 1.0 CA A:CYS400 4.0 14.3 1.0 C7 A:98B502 4.2 18.7 1.0 C3A A:HEM500 4.2 15.1 1.0 C2A A:HEM500 4.2 15.2 1.0 C3C A:HEM500 4.2 19.7 1.0 C2D A:HEM500 4.3 16.1 1.0 C3D A:HEM500 4.3 17.4 1.0 C2C A:HEM500 4.3 18.7 1.0 C3B A:HEM500 4.3 15.9 1.0 C2B A:HEM500 4.3 16.4 1.0 C1 A:98B502 4.5 21.2 1.0 C2 A:98B502 4.7 23.5 1.0 N A:GLY402 4.8 16.4 1.0 C A:CYS400 4.8 13.3 1.0 N A:ILE401 5.0 15.9 1.0

Iron binding site 2 out of 2 in the Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L- Phenylalanine in Complex with (S)-(-)-1-Phenylethylamine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L- Phenylalanine in Complex with (S)-(-)-1-Phenylethylamine within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe500 b:16.1 occ:1.00 FE B:HEM500 0.0 16.1 1.0 ND B:HEM500 1.9 15.6 1.0 NA B:HEM500 2.0 14.8 1.0 NC B:HEM500 2.1 16.9 1.0 NB B:HEM500 2.1 15.8 1.0 N B:98B502 2.2 21.2 1.0 SG B:CYS400 2.2 14.1 1.0 C4D B:HEM500 3.0 14.7 1.0 C1D B:HEM500 3.0 15.6 1.0 C1A B:HEM500 3.0 15.8 1.0 C1B B:HEM500 3.1 16.8 1.0 C4C B:HEM500 3.1 17.2 1.0 C4A B:HEM500 3.1 15.6 1.0 C4B B:HEM500 3.1 15.7 1.0 C1C B:HEM500 3.1 17.7 1.0 CB B:CYS400 3.2 13.9 1.0 CHA B:HEM500 3.4 14.9 1.0 CHD B:HEM500 3.4 16.1 1.0 C B:98B502 3.5 24.1 1.0 CHB B:HEM500 3.5 15.3 1.0 CHC B:HEM500 3.5 15.8 1.0 CA B:CYS400 4.0 14.8 1.0 C7 B:98B502 4.1 23.9 1.0 C3D B:HEM500 4.2 15.2 1.0 C2D B:HEM500 4.2 15.4 1.0 C3A B:HEM500 4.3 15.3 1.0 C2A B:HEM500 4.3 15.2 1.0 C3C B:HEM500 4.3 19.1 1.0 C2B B:HEM500 4.3 17.6 1.0 C2C B:HEM500 4.3 18.7 1.0 C3B B:HEM500 4.3 17.0 1.0 C1 B:98B502 4.5 23.1 1.0 C6 B:98B502 4.7 25.1 1.0 C B:CYS400 4.8 15.7 1.0 N B:GLY402 4.9 18.4 1.0

O.Shoji, J.K.Stanfield. Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L-Phenylalanine in Complex with (S)-(-)-1-Phenylethylamine at 1.91 Angstrom Resolution To Be Published.