Iron in PDB 1jin: P450ERYF/Ketoconazole

The structure of P450ERYF/Ketoconazole, PDB code: 1jin was solved by J.R.Cupp-Vickery, C.Garcia, A.Hofacre, K.Mcgee-Estrada, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.228, 79.738, 99.364, 90.00, 90.00, 90.00
R / Rfree (%)	18.4 / 23.5

The structure of P450ERYF/Ketoconazole also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Iron atom in the P450ERYF/Ketoconazole (pdb code 1jin). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the P450ERYF/Ketoconazole, PDB code: 1jin:

Iron binding site 1 out of 1 in the P450ERYF/Ketoconazole


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of P450ERYF/Ketoconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe410 b:19.4 occ:1.00 FE A:HEM410 0.0 19.4 1.0 ND A:HEM410 1.9 14.3 1.0 NC A:HEM410 1.9 16.8 1.0 NA A:HEM410 1.9 15.2 1.0 NB A:HEM410 2.0 16.9 1.0 N2 A:KTN801 2.0 25.1 1.0 SG A:CYS351 2.1 19.8 1.0 C1C A:HEM410 3.0 14.0 1.0 C4A A:HEM410 3.0 11.1 1.0 C1D A:HEM410 3.0 16.6 1.0 C4D A:HEM410 3.0 14.7 1.0 C4C A:HEM410 3.0 16.5 1.0 C1 A:KTN801 3.0 24.8 1.0 C4B A:HEM410 3.0 16.0 1.0 C1A A:HEM410 3.0 10.4 1.0 C2 A:KTN801 3.0 32.7 1.0 C1B A:HEM410 3.0 17.1 1.0 CHC A:HEM410 3.4 13.6 1.0 CB A:CYS351 3.4 18.7 1.0 CHB A:HEM410 3.4 14.4 1.0 CHD A:HEM410 3.4 16.4 1.0 CHA A:HEM410 3.4 11.9 1.0 CA A:CYS351 4.1 16.2 1.0 N1 A:KTN801 4.1 27.3 1.0 C3 A:KTN801 4.2 27.2 1.0 C2C A:HEM410 4.2 15.6 1.0 C2D A:HEM410 4.2 12.3 1.0 C3A A:HEM410 4.2 10.4 1.0 C3D A:HEM410 4.2 11.8 1.0 C3B A:HEM410 4.2 15.6 1.0 C2A A:HEM410 4.2 9.7 1.0 C2B A:HEM410 4.2 12.6 1.0 C3C A:HEM410 4.2 17.9 1.0 C A:CYS351 4.8 16.7 1.0 N A:GLY353 4.9 18.3 1.0 N A:MET352 5.0 16.5 1.0

J.R.Cupp-Vickery, C.Garcia, A.Hofacre, K.Mcgee-Estrada. Ketoconazole-Induced Conformational Changes in the Active Site of Cytochrome P450ERYF. J.Mol.Biol. V. 311 101 2001.
ISSN: ISSN 0022-2836
PubMed: 11469860
DOI: 10.1006/JMBI.2001.4803