Chlorine in PDB 2jjp: Structure of Cytochrome P450 Eryk in Complex with Inhibitor Ketoconazole (Kc)

The structure of Structure of Cytochrome P450 Eryk in Complex with Inhibitor Ketoconazole (Kc), PDB code: 2jjp was solved by C.Savino, G.Sciara, A.E.Miele, S.G.Kendrew, B.Vallone, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	56.70 / 2.1
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	53.243, 68.038, 57.687, 90.00, 100.71, 90.00
R / Rfree (%)	19.5 / 26.2

The structure of Structure of Cytochrome P450 Eryk in Complex with Inhibitor Ketoconazole (Kc) also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Chlorine atom in the Structure of Cytochrome P450 Eryk in Complex with Inhibitor Ketoconazole (Kc) (pdb code 2jjp). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Cytochrome P450 Eryk in Complex with Inhibitor Ketoconazole (Kc), PDB code: 2jjp:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Cytochrome P450 Eryk in Complex with Inhibitor Ketoconazole (Kc)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Cytochrome P450 Eryk in Complex with Inhibitor Ketoconazole (Kc) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl413 b:55.3 occ:1.00 CL1 A:KLN413 0.0 55.3 1.0 C11 A:KLN413 1.8 52.5 1.0 C12 A:KLN413 2.7 52.7 1.0 C10 A:KLN413 2.8 52.2 1.0 CB A:ALA237 3.3 28.5 1.0 ND1 A:HIS88 3.4 33.2 1.0 CMD A:HEM412 3.8 20.1 1.0 C13 A:KLN413 4.0 51.5 1.0 CG2 A:ILE87 4.0 32.5 1.0 C2D A:HEM412 4.0 19.2 1.0 CG A:HIS88 4.0 33.7 1.0 C9 A:KLN413 4.0 52.1 1.0 CE1 A:HIS88 4.2 29.8 1.0 CB A:HIS88 4.2 32.1 1.0 C3D A:HEM412 4.3 19.0 1.0 CAD A:HEM412 4.5 17.3 1.0 C8 A:KLN413 4.5 49.8 1.0 N A:HIS88 4.5 32.4 1.0 CA A:ALA237 4.6 28.9 1.0 C1D A:HEM412 4.8 17.7 1.0 CE A:MET86 4.8 46.9 1.0 N A:ILE87 4.9 33.3 1.0 CE1 A:PHE234 4.9 28.4 1.0 C A:ALA237 5.0 28.4 1.0 CD1 A:PHE234 5.0 30.1 1.0

Chlorine binding site 2 out of 2 in the Structure of Cytochrome P450 Eryk in Complex with Inhibitor Ketoconazole (Kc)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Cytochrome P450 Eryk in Complex with Inhibitor Ketoconazole (Kc) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl413 b:54.8 occ:1.00 CL2 A:KLN413 0.0 54.8 1.0 C9 A:KLN413 1.8 52.1 1.0 C8 A:KLN413 2.7 49.8 1.0 C10 A:KLN413 2.8 52.2 1.0 O1 A:KLN413 2.9 47.9 1.0 C5 A:KLN413 3.1 48.0 1.0 C4 A:KLN413 3.3 40.0 1.0 O A:HOH2229 3.5 46.0 1.0 CD2 A:LEU240 3.6 25.9 0.5 CD1 A:LEU240 3.8 24.0 0.5 C3 A:KLN413 3.8 30.8 1.0 N1 A:KLN413 3.9 31.8 1.0 C6 A:KLN413 4.0 46.8 1.0 C13 A:KLN413 4.0 51.5 1.0 C11 A:KLN413 4.0 52.5 1.0 O A:HOH2066 4.3 48.0 1.0 CG A:LEU240 4.3 25.9 0.5 O2 A:KLN413 4.4 45.1 1.0 C12 A:KLN413 4.5 52.7 1.0 NE2 A:HIS88 4.7 31.3 1.0 O A:HOH2024 4.9 37.7 1.0 C7 A:KLN413 4.9 47.3 1.0 CE1 A:HIS88 4.9 29.8 1.0

L.C.Montemiglio, S.Gianni, B.Vallone, C.Savino. Azole Drugs Trap Cytochrome P450 Eryk in Alternative Conformational States. Biochemistry V. 49 9199 2010.
ISSN: ISSN 0006-2960
PubMed: 20845962
DOI: 10.1021/BI101062V