Iron in PDB 1jip: P450ERYF(A245S)/Ketoconazole

The structure of P450ERYF(A245S)/Ketoconazole, PDB code: 1jip 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 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.230, 80.490, 99.720, 90.00, 90.00, 90.00
R / Rfree (%)	21 / 24.7

The structure of P450ERYF(A245S)/Ketoconazole also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Iron atom in the P450ERYF(A245S)/Ketoconazole (pdb code 1jip). 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(A245S)/Ketoconazole, PDB code: 1jip:

Iron binding site 1 out of 1 in the P450ERYF(A245S)/Ketoconazole


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of P450ERYF(A245S)/Ketoconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe410 b:19.8 occ:1.00 FE A:HEM410 0.0 19.8 1.0 NC A:HEM410 2.0 18.1 1.0 ND A:HEM410 2.0 19.9 1.0 NB A:HEM410 2.0 19.7 1.0 NA A:HEM410 2.0 17.1 1.0 SG A:CYS351 2.2 17.6 1.0 N2 A:KTN801 2.2 24.9 1.0 C2 A:KTN801 2.8 27.7 1.0 C4C A:HEM410 3.0 19.1 1.0 C1D A:HEM410 3.0 22.6 1.0 C1C A:HEM410 3.0 15.2 1.0 C1A A:HEM410 3.1 18.3 1.0 C4A A:HEM410 3.1 15.6 1.0 C4B A:HEM410 3.1 18.6 1.0 C1B A:HEM410 3.1 17.4 1.0 C4D A:HEM410 3.1 19.3 1.0 CB A:CYS351 3.3 15.7 1.0 CHD A:HEM410 3.4 15.2 1.0 CHC A:HEM410 3.4 16.1 1.0 CHB A:HEM410 3.4 19.9 1.0 CHA A:HEM410 3.4 15.9 1.0 C1 A:KTN801 3.5 23.7 1.0 C3 A:KTN801 4.1 30.4 1.0 CA A:CYS351 4.2 16.1 1.0 C2C A:HEM410 4.3 18.6 1.0 C3C A:HEM410 4.3 16.7 1.0 C3A A:HEM410 4.3 14.9 1.0 C2A A:HEM410 4.3 17.9 1.0 C3B A:HEM410 4.3 18.4 1.0 C2B A:HEM410 4.3 20.8 1.0 C2D A:HEM410 4.3 18.5 1.0 C3D A:HEM410 4.3 22.1 1.0 N1 A:KTN801 4.4 29.1 1.0 N A:GLY353 4.9 19.2 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