Iron in PDB 7cx8: Structure of the CYP102A1 Haem Domain with N-(5-Cyclohexyl)Valeroyl-L- Phenylalanine in Complex with (R)-1-Tetralylamine

All present enzymatic activity of Structure of the CYP102A1 Haem Domain with N-(5-Cyclohexyl)Valeroyl-L- Phenylalanine in Complex with (R)-1-Tetralylamine:
1.14.14.1; 1.6.2.4;

The structure of Structure of the CYP102A1 Haem Domain with N-(5-Cyclohexyl)Valeroyl-L- Phenylalanine in Complex with (R)-1-Tetralylamine, PDB code: 7cx8 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)	48.56 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.793, 128.58, 147.853, 90, 90, 90
R / Rfree (%)	18.6 / 21.7

The binding sites of Iron atom in the Structure of the CYP102A1 Haem Domain with N-(5-Cyclohexyl)Valeroyl-L- Phenylalanine in Complex with (R)-1-Tetralylamine (pdb code 7cx8). 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-(5-Cyclohexyl)Valeroyl-L- Phenylalanine in Complex with (R)-1-Tetralylamine, PDB code: 7cx8:
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-(5-Cyclohexyl)Valeroyl-L- Phenylalanine in Complex with (R)-1-Tetralylamine


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-(5-Cyclohexyl)Valeroyl-L- Phenylalanine in Complex with (R)-1-Tetralylamine within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:14.3 occ:1.00 FE A:HEM501 0.0 14.3 1.0 ND A:HEM501 1.9 13.9 1.0 NA A:HEM501 2.0 13.8 1.0 N32 A:1Y5503 2.0 15.9 1.0 NB A:HEM501 2.1 13.6 1.0 NC A:HEM501 2.1 13.8 1.0 SG A:CYS400 2.3 14.3 1.0 C1D A:HEM501 3.0 13.3 1.0 C4D A:HEM501 3.0 13.3 1.0 C4B A:HEM501 3.0 13.9 1.0 C1B A:HEM501 3.0 14.1 1.0 C4A A:HEM501 3.0 13.5 1.0 C1A A:HEM501 3.0 13.0 1.0 C4C A:HEM501 3.0 13.7 1.0 C1C A:HEM501 3.1 14.1 1.0 C33 A:1Y5503 3.2 16.3 1.0 CB A:CYS400 3.3 13.3 1.0 CHB A:HEM501 3.4 14.1 1.0 CHC A:HEM501 3.4 14.6 1.0 CHD A:HEM501 3.4 13.9 1.0 CHA A:HEM501 3.4 13.2 1.0 C34 A:1Y5503 4.0 16.5 1.0 CA A:CYS400 4.0 13.1 1.0 C2D A:HEM501 4.2 13.9 1.0 C42 A:1Y5503 4.2 15.5 1.0 C3D A:HEM501 4.2 13.4 1.0 C3A A:HEM501 4.2 13.3 1.0 C3C A:HEM501 4.3 15.7 1.0 C2B A:HEM501 4.3 14.7 1.0 C2A A:HEM501 4.3 13.1 1.0 C3B A:HEM501 4.3 14.9 1.0 C2C A:HEM501 4.3 15.4 1.0 C41 A:1Y5503 4.6 16.5 1.0 N A:GLY402 4.8 15.0 1.0 C A:CYS400 4.9 14.0 1.0 C35 A:1Y5503 4.9 18.6 1.0

Iron binding site 2 out of 2 in the Structure of the CYP102A1 Haem Domain with N-(5-Cyclohexyl)Valeroyl-L- Phenylalanine in Complex with (R)-1-Tetralylamine


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-(5-Cyclohexyl)Valeroyl-L- Phenylalanine in Complex with (R)-1-Tetralylamine within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:15.4 occ:1.00 FE B:HEM501 0.0 15.4 1.0 ND B:HEM501 1.9 14.9 1.0 NA B:HEM501 2.0 14.6 1.0 NB B:HEM501 2.0 14.2 1.0 NC B:HEM501 2.1 14.8 1.0 N32 B:1Y5503 2.1 17.9 1.0 SG B:CYS400 2.3 15.3 1.0 C1D B:HEM501 2.9 14.5 1.0 C4D B:HEM501 2.9 14.8 1.0 C4B B:HEM501 3.0 15.2 1.0 C1B B:HEM501 3.0 15.0 1.0 C1A B:HEM501 3.0 15.0 1.0 C4C B:HEM501 3.0 14.7 1.0 C4A B:HEM501 3.1 15.6 1.0 C1C B:HEM501 3.1 15.1 1.0 C33 B:1Y5503 3.2 18.1 1.0 CB B:CYS400 3.4 14.7 1.0 CHD B:HEM501 3.4 14.4 1.0 CHA B:HEM501 3.4 15.7 1.0 CHC B:HEM501 3.4 15.0 1.0 CHB B:HEM501 3.4 14.0 1.0 CA B:CYS400 4.0 15.2 1.0 C34 B:1Y5503 4.1 18.7 1.0 C2D B:HEM501 4.2 15.0 1.0 C3D B:HEM501 4.2 15.7 1.0 C42 B:1Y5503 4.3 17.9 1.0 C3B B:HEM501 4.3 15.1 1.0 C3A B:HEM501 4.3 14.5 1.0 C2A B:HEM501 4.3 15.6 1.0 C2B B:HEM501 4.3 15.0 1.0 C3C B:HEM501 4.3 15.1 1.0 C2C B:HEM501 4.3 15.9 1.0 C41 B:1Y5503 4.5 18.4 1.0 C B:CYS400 4.8 14.8 1.0 N B:GLY402 4.8 15.8 1.0 C35 B:1Y5503 5.0 19.8 1.0 N B:ILE401 5.0 16.4 1.0

O.Shoji, J.K.Stanfield. Structure of the CYP102A1 Haem Domain with N-(5-Cyclohexyl)Valeroyl-L-Phenylalanine in Complex with (R)-1-Tetralylamine at 1.70 Angstrom Resolution To Be Published.