Chlorine 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:

Iron

(Fe)

1 atom

The binding sites of Chlorine atom in the P450ERYF(A245S)/Ketoconazole (pdb code 1jip). 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(A245S)/Ketoconazole, PDB code: 1jip:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the P450ERYF(A245S)/Ketoconazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of P450ERYF(A245S)/Ketoconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl801 b:39.0 occ:1.00 CL1 A:KTN801 0.0 39.0 1.0 C11 A:KTN801 1.7 40.9 1.0 C12 A:KTN801 2.6 38.8 1.0 C10 A:KTN801 2.7 35.3 1.0 O A:ALA74 3.3 23.4 1.0 CG2 A:ILE174 3.6 36.2 1.0 C13 A:KTN801 3.8 37.4 1.0 NH2 A:ARG185 3.8 29.9 1.0 CD2 A:LEU391 3.9 40.9 1.0 CB A:ALA74 4.0 28.3 1.0 C9 A:KTN801 4.0 34.3 1.0 C A:ALA74 4.2 22.4 1.0 CA A:ALA74 4.4 26.1 1.0 C8 A:KTN801 4.5 31.1 1.0 CE1 A:PHE86 4.6 29.3 1.0 CD1 A:PHE86 4.7 27.9 1.0 CE2 A:TYR75 4.7 33.6 1.0 O A:ILE174 4.7 33.1 1.0 CZ A:PHE78 4.7 28.1 1.0 CD1 A:LEU391 4.7 32.2 1.0 CZ A:ARG185 4.8 23.8 1.0 CG A:LEU391 4.9 36.4 1.0 CD2 A:TYR75 4.9 30.8 1.0 CE2 A:PHE78 4.9 29.2 1.0

Chlorine binding site 2 out of 2 in the P450ERYF(A245S)/Ketoconazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of P450ERYF(A245S)/Ketoconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl801 b:34.6 occ:1.00 CL2 A:KTN801 0.0 34.6 1.0 C9 A:KTN801 1.7 34.3 1.0 C10 A:KTN801 2.7 35.3 1.0 C8 A:KTN801 2.7 31.1 1.0 C5 A:KTN801 3.2 36.3 1.0 C4 A:KTN801 3.5 30.2 1.0 O1 A:KTN801 3.5 32.6 1.0 CD2 A:LEU175 3.8 28.0 1.0 C13 A:KTN801 4.0 37.4 1.0 C11 A:KTN801 4.0 40.9 1.0 CD2 A:LEU240 4.2 34.8 1.0 CG A:LEU240 4.3 33.0 1.0 N1 A:KTN801 4.4 29.1 1.0 O2 A:KTN801 4.5 40.6 1.0 C3 A:KTN801 4.5 30.4 1.0 C12 A:KTN801 4.5 38.8 1.0 O A:LEU240 4.8 26.6 1.0 CB A:GLU244 4.9 25.9 1.0 CG A:LEU392 4.9 27.9 1.0 CB A:LEU240 5.0 23.0 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