Iron in PDB 5gwe: Cytochrome P450 Crej

The structure of Cytochrome P450 Crej, PDB code: 5gwe was solved by S.Dong, X.Liu, X.Wang, Y.Feng, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.56 / 2.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	125.540, 121.140, 125.610, 90.00, 90.96, 90.00
R / Rfree (%)	16.1 / 19.8

The binding sites of Iron atom in the Cytochrome P450 Crej (pdb code 5gwe). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Cytochrome P450 Crej, PDB code: 5gwe:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Cytochrome P450 Crej


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Cytochrome P450 Crej within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:15.9 occ:1.00 FE A:HEM501 0.0 15.9 1.0 NC A:HEM501 2.0 10.5 1.0 NA A:HEM501 2.0 12.9 1.0 NB A:HEM501 2.1 11.8 1.0 ND A:HEM501 2.1 15.3 1.0 SG A:CYS403 2.3 20.2 1.0 C4C A:HEM501 3.0 13.5 1.0 C4A A:HEM501 3.1 13.9 1.0 C1C A:HEM501 3.1 13.9 1.0 C1B A:HEM501 3.1 13.8 1.0 C1A A:HEM501 3.1 13.8 1.0 C4B A:HEM501 3.1 13.1 1.0 C1D A:HEM501 3.1 13.0 1.0 C4D A:HEM501 3.1 13.9 1.0 CB A:CYS403 3.3 19.0 1.0 CHD A:HEM501 3.4 12.7 1.0 CHB A:HEM501 3.4 13.2 1.0 CHA A:HEM501 3.5 13.4 1.0 CHC A:HEM501 3.5 13.4 1.0 O A:HOH639 3.6 21.5 1.0 CA A:CYS403 3.9 18.8 1.0 C3C A:HEM501 4.2 15.8 1.0 C2C A:HEM501 4.3 16.3 1.0 C3A A:HEM501 4.3 12.8 1.0 C3B A:HEM501 4.3 15.4 1.0 C2A A:HEM501 4.3 13.2 1.0 C2B A:HEM501 4.3 12.0 1.0 C2D A:HEM501 4.4 13.3 1.0 C3D A:HEM501 4.4 12.6 1.0 N A:LEU404 4.4 21.5 1.0 C A:CYS403 4.5 19.8 1.0 N A:GLY405 4.6 20.9 1.0 C12 A:GWM502 4.7 18.5 1.0 O A:ALA292 4.9 20.6 1.0 C06 A:GWM502 5.0 15.8 1.0

Iron binding site 2 out of 4 in the Cytochrome P450 Crej


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Cytochrome P450 Crej within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:26.3 occ:1.00 FE B:HEM501 0.0 26.3 1.0 NA B:HEM501 2.0 18.9 1.0 NC B:HEM501 2.0 25.7 1.0 NB B:HEM501 2.1 22.0 1.0 ND B:HEM501 2.1 26.5 1.0 SG B:CYS403 2.3 27.1 1.0 C4C B:HEM501 3.0 29.3 1.0 C4A B:HEM501 3.0 19.9 1.0 C1B B:HEM501 3.1 18.4 1.0 C1A B:HEM501 3.1 22.2 1.0 C1C B:HEM501 3.1 24.9 1.0 C4B B:HEM501 3.1 22.1 1.0 C1D B:HEM501 3.1 25.9 1.0 C4D B:HEM501 3.2 25.6 1.0 CB B:CYS403 3.3 22.0 1.0 CHB B:HEM501 3.4 17.9 1.0 CHD B:HEM501 3.4 28.9 1.0 O B:HOH648 3.5 37.7 1.0 CHA B:HEM501 3.5 23.9 1.0 CHC B:HEM501 3.5 24.2 1.0 CA B:CYS403 3.9 26.3 1.0 C3C B:HEM501 4.2 31.1 1.0 C3A B:HEM501 4.2 17.4 1.0 C2A B:HEM501 4.2 20.1 1.0 C2C B:HEM501 4.3 26.1 1.0 C2B B:HEM501 4.3 18.4 1.0 C3B B:HEM501 4.3 19.3 1.0 C2D B:HEM501 4.4 24.3 1.0 C3D B:HEM501 4.4 24.0 1.0 N B:LEU404 4.4 35.5 1.0 C B:CYS403 4.5 32.0 1.0 N B:GLY405 4.6 34.5 1.0 C12 B:GWM502 4.9 31.0 1.0 C06 B:GWM502 4.9 30.2 1.0 CB B:ALA292 5.0 33.7 1.0

Iron binding site 3 out of 4 in the Cytochrome P450 Crej


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Cytochrome P450 Crej within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe501 b:15.3 occ:1.00 FE C:HEM501 0.0 15.3 1.0 NC C:HEM501 2.0 16.3 1.0 NA C:HEM501 2.1 15.8 1.0 NB C:HEM501 2.1 14.1 1.0 ND C:HEM501 2.1 16.2 1.0 SG C:CYS403 2.3 19.6 1.0 C4A C:HEM501 3.1 15.8 1.0 C4C C:HEM501 3.1 16.3 1.0 C4B C:HEM501 3.1 14.2 1.0 C1B C:HEM501 3.1 12.8 1.0 C1C C:HEM501 3.1 17.4 1.0 C1A C:HEM501 3.1 16.3 1.0 C1D C:HEM501 3.1 14.6 1.0 C4D C:HEM501 3.2 14.6 1.0 CB C:CYS403 3.3 15.9 1.0 CHB C:HEM501 3.4 11.5 1.0 CHD C:HEM501 3.4 15.5 1.0 CHC C:HEM501 3.5 14.7 1.0 CHA C:HEM501 3.5 15.6 1.0 O C:HOH657 3.6 20.6 1.0 CA C:CYS403 3.9 19.5 1.0 C3C C:HEM501 4.3 16.7 1.0 C3B C:HEM501 4.3 13.9 1.0 C3A C:HEM501 4.3 14.2 1.0 C2C C:HEM501 4.3 18.2 1.0 C2B C:HEM501 4.3 14.3 1.0 C2A C:HEM501 4.3 15.8 1.0 C2D C:HEM501 4.4 14.6 1.0 C3D C:HEM501 4.4 12.7 1.0 N C:LEU404 4.4 21.5 1.0 C C:CYS403 4.5 20.5 1.0 N C:GLY405 4.6 19.0 1.0 C12 C:GWM502 4.7 15.0 1.0 C02 C:GWM502 4.9 16.2 1.0 O C:ALA292 4.9 23.1 1.0

Iron binding site 4 out of 4 in the Cytochrome P450 Crej


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Cytochrome P450 Crej within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe501 b:20.8 occ:1.00 FE D:HEM501 0.0 20.8 1.0 NB D:HEM501 2.0 14.2 1.0 NA D:HEM501 2.0 19.2 1.0 NC D:HEM501 2.1 18.5 1.0 ND D:HEM501 2.1 20.0 1.0 SG D:CYS403 2.3 25.9 1.0 C4B D:HEM501 3.0 17.2 1.0 C1B D:HEM501 3.0 16.3 1.0 C1A D:HEM501 3.1 22.0 1.0 C4A D:HEM501 3.1 18.4 1.0 C4D D:HEM501 3.1 18.8 1.0 C1C D:HEM501 3.1 17.7 1.0 C4C D:HEM501 3.1 21.7 1.0 C1D D:HEM501 3.2 19.9 1.0 CB D:CYS403 3.3 25.2 1.0 CHC D:HEM501 3.4 15.5 1.0 CHA D:HEM501 3.4 22.3 1.0 CHB D:HEM501 3.4 15.6 1.0 O D:HOH731 3.5 30.5 1.0 CHD D:HEM501 3.6 19.4 1.0 CA D:CYS403 3.9 29.1 1.0 C3B D:HEM501 4.2 16.6 1.0 C2B D:HEM501 4.2 14.6 1.0 C3A D:HEM501 4.3 18.6 1.0 C2A D:HEM501 4.3 23.2 1.0 C2C D:HEM501 4.3 19.3 1.0 C3D D:HEM501 4.3 20.2 1.0 C3C D:HEM501 4.4 22.0 1.0 C2D D:HEM501 4.4 19.4 1.0 N D:LEU404 4.4 30.4 1.0 C D:CYS403 4.5 30.1 1.0 N D:GLY405 4.6 31.3 1.0 C12 D:GWM502 4.7 19.2 1.0 C02 D:GWM502 4.9 21.0 1.0 CB D:ALA292 5.0 19.8 1.0

L.Du, S.Dong, X.Zhang, C.Jiang, J.Chen, L.Yao, X.Wang, X.Wan, X.Liu, X.Wang, S.Huang, Q.Cui, Y.Feng, S.J.Liu, S.Li. Selective Oxidation of Aliphatic C-H Bonds in Alkylphenols By A Chemomimetic Biocatalytic System Proc. Natl. Acad. Sci. V. 114 E5129 2017U.S.A..
ISSN: ESSN 1091-6490
PubMed: 28607077
DOI: 10.1073/PNAS.1702317114