Chlorine 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:

Iron

(Fe)

1 atom

The binding sites of Chlorine atom in the P450ERYF/Ketoconazole (pdb code 1jin). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the P450ERYF/Ketoconazole, PDB code: 1jin:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the P450ERYF/Ketoconazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of P450ERYF/Ketoconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl801 b:27.1 occ:1.00 CL1 A:KTN801 0.0 27.1 1.0 C11 A:KTN801 1.7 29.7 1.0 C12 A:KTN801 2.7 25.6 1.0 C10 A:KTN801 2.7 30.3 1.0 CD2 A:LEU391 3.4 23.9 1.0 CB A:ALA74 3.9 21.7 1.0 CD1 A:LEU391 4.0 26.1 1.0 C13 A:KTN801 4.0 30.2 1.0 C9 A:KTN801 4.0 32.2 1.0 CG A:LEU391 4.0 25.3 1.0 O A:ALA74 4.2 21.5 1.0 NH2 A:ARG185 4.5 19.1 1.0 CG2 A:ILE174 4.5 28.6 1.0 C8 A:KTN801 4.6 31.8 1.0 CA A:ALA74 4.7 23.3 1.0 C A:ALA74 4.8 22.8 1.0 O A:HOH808 5.0 26.5 1.0

Chlorine binding site 2 out of 2 in the P450ERYF/Ketoconazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of P450ERYF/Ketoconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl801 b:24.9 occ:1.00 CL2 A:KTN801 0.0 24.9 1.0 C9 A:KTN801 1.8 32.2 1.0 C10 A:KTN801 2.7 30.3 1.0 C8 A:KTN801 2.8 31.8 1.0 C4 A:KTN801 3.0 31.9 1.0 O2 A:KTN801 3.1 35.1 1.0 C5 A:KTN801 3.3 33.3 1.0 CG A:LEU240 3.8 28.4 1.0 N1 A:KTN801 3.9 27.3 1.0 C11 A:KTN801 4.0 29.7 1.0 O A:LEU240 4.0 18.1 1.0 CD2 A:LEU240 4.0 32.1 1.0 C A:LEU240 4.0 17.5 1.0 C13 A:KTN801 4.1 30.2 1.0 CB A:LEU240 4.1 21.6 1.0 CD1 A:LEU392 4.1 23.1 1.0 C3 A:KTN801 4.2 27.2 1.0 N A:ALA241 4.2 18.3 1.0 C7 A:KTN801 4.3 43.4 1.0 CA A:ALA241 4.3 20.7 1.0 C12 A:KTN801 4.5 25.6 1.0 O1 A:KTN801 4.6 36.7 1.0 CA A:LEU240 4.7 18.3 1.0 CD2 A:LEU175 4.7 26.6 1.0 CB A:GLU244 4.8 20.4 1.0 CG A:LEU392 5.0 20.8 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