Iron in PDB 7d0t: Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L- Phenylalanine in Complex with (S)-1-Indanylamine

All present enzymatic activity of Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L- Phenylalanine in Complex with (S)-1-Indanylamine:
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-Indanylamine, PDB code: 7d0t 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)	48.45 / 1.74
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.575, 128.074, 147.889, 90, 90, 90
R / Rfree (%)	19.9 / 22.6

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-Indanylamine (pdb code 7d0t). 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-Indanylamine, PDB code: 7d0t:
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-Indanylamine


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-Indanylamine within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:15.3 occ:1.00 FE A:HEM501 0.0 15.3 1.0 ND A:HEM501 1.9 15.0 1.0 NA A:HEM501 2.0 15.5 1.0 NB A:HEM501 2.0 14.3 1.0 NC A:HEM501 2.1 14.7 1.0 N1 A:GQR503 2.2 18.7 1.0 SG A:CYS400 2.2 14.5 1.0 C4D A:HEM501 3.0 15.0 1.0 C1D A:HEM501 3.0 15.1 1.0 C1B A:HEM501 3.0 16.0 1.0 C4B A:HEM501 3.0 15.9 1.0 C1A A:HEM501 3.0 14.7 1.0 C4A A:HEM501 3.0 14.3 1.0 C4C A:HEM501 3.1 14.7 1.0 C1C A:HEM501 3.1 14.9 1.0 C9 A:GQR503 3.2 18.4 1.0 CB A:CYS400 3.4 13.9 1.0 CHD A:HEM501 3.4 14.8 1.0 CHA A:HEM501 3.4 16.2 1.0 CHB A:HEM501 3.4 14.3 1.0 CHC A:HEM501 3.4 15.7 1.0 C8 A:GQR503 4.0 17.3 1.0 CA A:CYS400 4.0 14.4 1.0 C2D A:HEM501 4.2 15.2 1.0 C3D A:HEM501 4.2 15.0 1.0 C3A A:HEM501 4.2 14.1 1.0 C2A A:HEM501 4.2 15.2 1.0 C2B A:HEM501 4.3 15.1 1.0 C3B A:HEM501 4.3 16.6 1.0 C3C A:HEM501 4.3 16.4 1.0 C2C A:HEM501 4.3 15.8 1.0 C5 A:GQR503 4.4 19.2 1.0 N A:GLY402 4.7 15.7 1.0 C A:CYS400 4.8 13.7 1.0 C6 A:GQR503 4.9 19.4 1.0 N A:ILE401 4.9 14.0 1.0 CA A:GLY402 5.0 15.7 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-Indanylamine


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-Indanylamine within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe502 b:14.0 occ:1.00 FE B:HEM502 0.0 14.0 1.0 ND B:HEM502 2.0 13.4 1.0 NA B:HEM502 2.0 13.5 1.0 NB B:HEM502 2.0 13.6 1.0 N1 B:GQR504 2.1 16.7 1.0 NC B:HEM502 2.1 13.9 1.0 SG B:CYS400 2.3 13.2 1.0 C1D B:HEM502 3.0 14.7 1.0 C4B B:HEM502 3.0 14.0 1.0 C1B B:HEM502 3.0 14.1 1.0 C4D B:HEM502 3.0 13.3 1.0 C4C B:HEM502 3.0 14.3 1.0 C1A B:HEM502 3.0 13.1 1.0 C4A B:HEM502 3.1 13.3 1.0 C1C B:HEM502 3.1 13.4 1.0 C9 B:GQR504 3.2 17.7 1.0 CB B:CYS400 3.4 13.0 1.0 CHD B:HEM502 3.4 13.7 1.0 CHB B:HEM502 3.4 13.7 1.0 CHC B:HEM502 3.4 14.1 1.0 CHA B:HEM502 3.5 13.4 1.0 C8 B:GQR504 4.0 17.9 1.0 CA B:CYS400 4.0 13.3 1.0 C3B B:HEM502 4.2 15.2 1.0 C2B B:HEM502 4.2 13.7 1.0 C2D B:HEM502 4.3 14.1 1.0 C3C B:HEM502 4.3 15.6 1.0 C3A B:HEM502 4.3 13.7 1.0 C2A B:HEM502 4.3 13.1 1.0 C3D B:HEM502 4.3 14.1 1.0 C2C B:HEM502 4.3 14.4 1.0 C5 B:GQR504 4.4 17.3 1.0 N B:GLY402 4.8 13.7 1.0 C B:CYS400 4.8 13.1 1.0 C6 B:GQR504 5.0 18.7 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-Indanylamine at 1.74 Angstrom Resolution To Be Published.