Iron in PDB 6jo1: Structure of the CYP102A1 Haem Domain with N-(S)-Ibuprofenoyl-L- Phenylalanine

All present enzymatic activity of Structure of the CYP102A1 Haem Domain with N-(S)-Ibuprofenoyl-L- Phenylalanine:
1.14.14.1; 1.6.2.4;

The structure of Structure of the CYP102A1 Haem Domain with N-(S)-Ibuprofenoyl-L- Phenylalanine, PDB code: 6jo1 was solved by J.K.Stanfield, C.Kasai, H.Sugimoto, Y.Shiro, Y.Watanabe, O.Shoji, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.55 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.898, 148.806, 64.691, 90.00, 98.12, 90.00
R / Rfree (%)	19.2 / 24.1

The binding sites of Iron atom in the Structure of the CYP102A1 Haem Domain with N-(S)-Ibuprofenoyl-L- Phenylalanine (pdb code 6jo1). 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-(S)-Ibuprofenoyl-L- Phenylalanine, PDB code: 6jo1:
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-(S)-Ibuprofenoyl-L- Phenylalanine


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-(S)-Ibuprofenoyl-L- Phenylalanine within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:29.6 occ:1.00 FE A:HEM501 0.0 29.6 1.0 ND A:HEM501 1.9 29.8 1.0 NA A:HEM501 2.0 30.1 1.0 NC A:HEM501 2.1 31.8 1.0 NB A:HEM501 2.1 31.1 1.0 SG A:CYS400 2.3 29.6 1.0 S A:DMS503 2.4 47.9 1.0 C1D A:HEM501 2.9 29.2 1.0 C4D A:HEM501 2.9 29.4 1.0 C1A A:HEM501 3.0 29.7 1.0 C4C A:HEM501 3.0 30.3 1.0 C4B A:HEM501 3.0 32.6 1.0 C4A A:HEM501 3.0 28.4 1.0 C1B A:HEM501 3.1 31.5 1.0 C1C A:HEM501 3.1 30.8 1.0 CHD A:HEM501 3.4 30.4 1.0 CB A:CYS400 3.4 32.4 1.0 CHA A:HEM501 3.4 30.7 1.0 O A:DMS503 3.4 62.5 1.0 CHB A:HEM501 3.4 29.6 1.0 CHC A:HEM501 3.4 33.0 1.0 C2 A:DMS503 3.6 49.5 1.0 C1 A:DMS503 3.6 55.6 1.0 CA A:CYS400 4.1 31.5 1.0 C2D A:HEM501 4.2 29.6 1.0 C3D A:HEM501 4.2 30.5 1.0 C2A A:HEM501 4.2 27.0 1.0 C3A A:HEM501 4.2 29.4 1.0 C3C A:HEM501 4.2 31.8 1.0 C3B A:HEM501 4.3 29.1 1.0 C2C A:HEM501 4.3 32.6 1.0 C2B A:HEM501 4.3 30.6 1.0 N A:GLY402 4.9 29.9 1.0 C A:CYS400 4.9 30.9 1.0 CB A:ALA264 5.0 51.9 1.0

Iron binding site 2 out of 2 in the Structure of the CYP102A1 Haem Domain with N-(S)-Ibuprofenoyl-L- Phenylalanine


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-(S)-Ibuprofenoyl-L- Phenylalanine within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:27.4 occ:1.00 FE B:HEM501 0.0 27.4 1.0 ND B:HEM501 1.9 25.7 1.0 NA B:HEM501 2.0 27.6 1.0 NC B:HEM501 2.1 28.1 1.0 NB B:HEM501 2.1 28.1 1.0 SG B:CYS400 2.3 27.7 1.0 S B:DMS503 2.4 45.3 1.0 C4D B:HEM501 3.0 28.9 1.0 C1D B:HEM501 3.0 28.2 1.0 C4B B:HEM501 3.0 30.5 1.0 C1A B:HEM501 3.0 28.0 1.0 C4C B:HEM501 3.0 30.2 1.0 C4A B:HEM501 3.1 28.6 1.0 C1B B:HEM501 3.1 30.1 1.0 C1C B:HEM501 3.1 28.9 1.0 O B:DMS503 3.2 63.0 1.0 CB B:CYS400 3.3 30.4 1.0 CHA B:HEM501 3.4 31.0 1.0 CHD B:HEM501 3.4 29.3 1.0 CHC B:HEM501 3.4 28.3 1.0 CHB B:HEM501 3.5 30.4 1.0 C1 B:DMS503 3.6 50.6 1.0 C2 B:DMS503 3.7 53.8 1.0 CA B:CYS400 4.0 29.9 1.0 C2D B:HEM501 4.2 28.1 1.0 C3A B:HEM501 4.2 28.2 1.0 C3D B:HEM501 4.2 29.5 1.0 C2A B:HEM501 4.2 29.1 1.0 C3C B:HEM501 4.3 31.8 1.0 C3B B:HEM501 4.3 30.2 1.0 C2C B:HEM501 4.3 32.2 1.0 C2B B:HEM501 4.3 28.4 1.0 C B:CYS400 4.9 29.0 1.0 N B:GLY402 4.9 30.2 1.0

O.Shoji, J.K.Stanfield. Structure of the CYP102A1 Haem Domain with N-(S)-Ibuprofenoyl-L-Phenylalanine at 2.10 Angstroms Resolution To Be Published.