Chlorine in PDB 5li8: Crystal Structure of Mycobacterium Tuberculosis CYP126A1 in Complex with Ketoconazole

The structure of Crystal Structure of Mycobacterium Tuberculosis CYP126A1 in Complex with Ketoconazole, PDB code: 5li8 was solved by C.Levy, A.W.Munro, D.Leys, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.86 / 1.83
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	118.230, 59.660, 69.840, 90.00, 93.21, 90.00
R / Rfree (%)	15.5 / 19.6

The structure of Crystal Structure of Mycobacterium Tuberculosis CYP126A1 in Complex with Ketoconazole also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Mycobacterium Tuberculosis CYP126A1 in Complex with Ketoconazole (pdb code 5li8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Mycobacterium Tuberculosis CYP126A1 in Complex with Ketoconazole, PDB code: 5li8:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Mycobacterium Tuberculosis CYP126A1 in Complex with Ketoconazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Mycobacterium Tuberculosis CYP126A1 in Complex with Ketoconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:25.5 occ:1.00 CL1 A:KKK502 0.0 25.5 1.0 C11 A:KKK502 1.8 18.9 1.0 C10 A:KKK502 2.7 17.6 1.0 C12 A:KKK502 2.7 15.7 1.0 CG2 A:VAL94 3.6 18.8 1.0 CE1 A:PHE246 3.6 18.0 1.0 CD1 A:PHE246 3.6 17.5 1.0 C9 A:KKK502 4.0 13.2 1.0 C13 A:KKK502 4.0 13.4 1.0 CMD A:HEM501 4.1 9.2 1.0 OD1 A:ASN96 4.2 15.7 1.0 CB A:LEU250 4.5 13.2 1.0 CD1 A:LEU250 4.6 14.9 1.0 C8 A:KKK502 4.6 11.6 1.0 C2D A:HEM501 4.6 7.1 1.0 CG A:PHE246 4.9 13.9 1.0 CZ A:PHE246 4.9 17.0 1.0 CB A:LEU95 4.9 12.5 1.0 CG A:LEU250 5.0 14.8 1.0 CA A:LEU250 5.0 14.2 1.0 O A:PHE246 5.0 10.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Mycobacterium Tuberculosis CYP126A1 in Complex with Ketoconazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Mycobacterium Tuberculosis CYP126A1 in Complex with Ketoconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:21.0 occ:1.00 CL2 A:KKK502 0.0 21.0 1.0 C9 A:KKK502 1.8 13.2 1.0 C10 A:KKK502 2.7 17.6 1.0 C8 A:KKK502 2.8 11.6 1.0 O2 A:KKK502 2.9 16.0 1.0 C5 A:KKK502 3.2 11.5 1.0 C7 A:KKK502 3.5 15.1 1.0 CB A:ALA253 3.6 13.7 1.0 C4 A:KKK502 3.6 13.5 1.0 C11 A:KKK502 4.0 18.9 1.0 O A:HOH876 4.0 29.0 1.0 C13 A:KKK502 4.1 13.4 1.0 O A:HOH1023 4.1 38.6 1.0 CB A:LEU249 4.3 12.2 1.0 C3 A:KKK502 4.3 13.6 1.0 O A:LEU249 4.3 11.9 1.0 N1 A:KKK502 4.3 11.0 1.0 C12 A:KKK502 4.5 15.7 1.0 CD2 A:LEU249 4.5 20.1 1.0 O1 A:KKK502 4.6 14.7 1.0 O A:HOH954 4.6 28.9 1.0 C6 A:KKK502 4.7 15.1 1.0 C A:LEU249 4.7 12.9 1.0 CG A:LEU249 4.8 15.0 1.0 CD1 A:LEU249 4.9 15.3 1.0 CA A:LEU249 4.9 12.7 1.0 O3 A:KKK502 5.0 14.4 1.0

J.T.Chenge, L.V.Duyet, S.Swami, K.J.Mclean, M.E.Kavanagh, A.G.Coyne, S.E.Rigby, M.R.Cheesman, H.M.Girvan, C.W.Levy, B.Rupp, J.P.Von Kries, C.Abell, D.Leys, A.W.Munro. Structural Characterization and Ligand/Inhibitor Identification Provide Functional Insights Into the Mycobacterium Tuberculosis Cytochrome P450 CYP126A1. J. Biol. Chem. V. 292 1310 2017.
ISSN: ESSN 1083-351X
PubMed: 27932461
DOI: 10.1074/JBC.M116.748822