Chlorine in PDB 2uvn: Crystal Structure of Econazole-Bound CYP130 From Mycobacterium Tuberculosis

The structure of Crystal Structure of Econazole-Bound CYP130 From Mycobacterium Tuberculosis, PDB code: 2uvn was solved by L.M.Podust, P.R.Ortiz De Montellano, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.67 / 3.00
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	130.676, 130.676, 229.357, 90.00, 90.00, 120.00
R / Rfree (%)	20 / 23.4

The structure of Crystal Structure of Econazole-Bound CYP130 From Mycobacterium Tuberculosis also contains other interesting chemical elements:

Fluorine	(F)	14 atoms
Iron	(Fe)	2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Econazole-Bound CYP130 From Mycobacterium Tuberculosis (pdb code 2uvn). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of Econazole-Bound CYP130 From Mycobacterium Tuberculosis, PDB code: 2uvn:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Crystal Structure of Econazole-Bound CYP130 From Mycobacterium Tuberculosis


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 Econazole-Bound CYP130 From Mycobacterium Tuberculosis within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1409 b:24.9 occ:1.00 CL4 A:ECN1409 0.0 24.9 1.0 C14 A:ECN1409 1.7 32.0 1.0 C15 A:ECN1409 2.8 33.7 1.0 C5 A:ECN1409 2.8 36.0 1.0 C20 A:ECN1409 3.1 41.1 1.0 OG1 A:THR242 3.5 59.3 1.0 CA A:GLY243 3.6 57.8 1.0 N A:GLY243 3.6 57.5 1.0 CD A:PRO88 3.7 63.8 1.0 CG2 A:THR239 3.8 53.1 1.0 O A:THR239 3.8 56.9 1.0 C7 A:ECN1409 3.8 49.0 1.0 C19 A:ECN1409 3.9 42.7 1.0 C21 A:ECN1409 4.1 35.6 1.0 C16 A:ECN1409 4.1 32.7 1.0 CA A:PRO87 4.1 61.3 1.0 CB A:PRO87 4.2 60.9 1.0 N1 A:ECN1409 4.3 46.7 1.0 O20 A:ECN1409 4.3 44.3 1.0 CA A:THR239 4.6 55.5 1.0 C17 A:ECN1409 4.6 35.2 1.0 CB A:THR242 4.6 56.9 1.0 C A:THR239 4.6 55.8 1.0 CG A:PRO87 4.7 60.0 1.0 C A:THR242 4.8 56.4 1.0 N A:PRO88 4.8 62.5 1.0 CB A:THR239 4.8 54.9 1.0 CG A:PRO88 4.8 63.8 1.0 C A:GLY243 4.9 58.4 1.0

Chlorine binding site 2 out of 6 in the Crystal Structure of Econazole-Bound CYP130 From Mycobacterium Tuberculosis


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 Econazole-Bound CYP130 From Mycobacterium Tuberculosis within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1409 b:29.2 occ:1.00 CL2 A:ECN1409 0.0 29.2 1.0 C11 A:ECN1409 1.7 33.3 1.0 C9 A:ECN1409 2.6 35.5 1.0 C13 A:ECN1409 2.8 38.0 1.0 CD1 A:PHE236 3.4 51.1 1.0 SD A:MET91 3.5 92.3 1.0 CE1 A:PHE236 3.7 51.3 1.0 SD A:MET89 3.8 80.5 1.0 CE A:MET91 3.8 91.3 1.0 C10 A:ECN1409 4.0 38.5 1.0 C2 A:ECN1409 4.1 35.6 1.0 CG A:MET91 4.3 84.8 1.0 CG2 A:THR239 4.3 53.1 1.0 CZ A:PHE100 4.4 63.8 1.0 CAD A:HEM1408 4.5 48.4 1.0 C1 A:ECN1409 4.6 38.1 1.0 CG A:MET89 4.6 75.9 1.0 CB A:THR239 4.6 54.9 1.0 CMD A:HEM1408 4.7 46.2 1.0 CG A:PHE236 4.7 50.7 1.0 CE2 A:PHE100 4.7 63.6 1.0 CB A:MET89 4.8 73.1 1.0 OG1 A:THR239 5.0 53.8 1.0 C3D A:HEM1408 5.0 48.8 1.0

Chlorine binding site 3 out of 6 in the Crystal Structure of Econazole-Bound CYP130 From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Econazole-Bound CYP130 From Mycobacterium Tuberculosis within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1409 b:26.0 occ:1.00 CL8 A:ECN1409 0.0 26.0 1.0 C16 A:ECN1409 1.7 32.7 1.0 C17 A:ECN1409 2.7 35.2 1.0 C15 A:ECN1409 2.8 33.7 1.0 OD1 A:ASP85 3.4 66.5 1.0 N A:THR86 3.5 66.2 1.0 C A:ASP85 3.5 69.3 1.0 CA A:THR86 3.7 64.2 1.0 O A:ASP85 3.7 69.2 1.0 CD2 A:TYR392 3.8 51.6 1.0 C A:THR86 3.8 62.6 1.0 C21 A:ECN1409 4.0 35.6 1.0 CG A:ASP85 4.1 66.2 1.0 C14 A:ECN1409 4.1 32.0 1.0 N A:PRO87 4.1 61.6 1.0 CA A:ASP85 4.2 71.9 1.0 CB A:TYR392 4.2 52.5 1.0 CD A:PRO87 4.3 60.3 1.0 O A:THR86 4.3 62.2 1.0 CG A:TYR392 4.4 52.6 1.0 C5 A:ECN1409 4.6 36.0 1.0 CG A:PRO87 4.7 60.0 1.0 CB A:ASP85 4.7 68.6 1.0 CE2 A:TYR392 4.7 52.1 1.0 OD2 A:ASP85 4.8 64.6 1.0 CG2 A:THR72 4.9 46.9 1.0 CA A:PRO87 5.0 61.3 1.0

Chlorine binding site 4 out of 6 in the Crystal Structure of Econazole-Bound CYP130 From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Econazole-Bound CYP130 From Mycobacterium Tuberculosis within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1406 b:49.0 occ:1.00 CL4 B:ECN1406 0.0 49.0 1.0 C14 B:ECN1406 1.7 53.6 1.0 C15 B:ECN1406 2.7 54.2 1.0 C5 B:ECN1406 2.8 53.5 1.0 C20 B:ECN1406 3.1 54.7 1.0 CA B:GLY243 3.5 59.2 1.0 C7 B:ECN1406 3.8 62.5 1.0 CD B:PRO88 3.8 69.7 1.0 N B:GLY243 3.9 57.9 1.0 C19 B:ECN1406 3.9 57.1 1.0 CA B:PRO87 3.9 67.3 1.0 CB B:PRO87 3.9 67.3 1.0 C16 B:ECN1406 4.1 50.8 1.0 C21 B:ECN1406 4.1 52.2 1.0 CG2 B:THR239 4.1 64.7 1.0 O B:THR239 4.2 62.1 1.0 N1 B:ECN1406 4.2 60.8 1.0 O20 B:ECN1406 4.4 54.3 1.0 OG1 B:THR242 4.4 60.2 1.0 C17 B:ECN1406 4.6 51.5 1.0 N B:PRO87 4.7 67.4 1.0 CA B:THR239 4.7 63.6 1.0 C B:THR239 4.9 62.7 1.0 N B:PRO88 4.9 69.2 1.0 C B:GLY243 4.9 60.2 1.0 C B:PRO87 4.9 67.7 1.0 C B:THR242 5.0 57.6 1.0 O B:HOH2024 5.0 44.0 1.0 CG B:PRO88 5.0 69.8 1.0

Chlorine binding site 5 out of 6 in the Crystal Structure of Econazole-Bound CYP130 From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Econazole-Bound CYP130 From Mycobacterium Tuberculosis within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1406 b:43.1 occ:1.00 CL2 B:ECN1406 0.0 43.1 1.0 C11 B:ECN1406 1.7 48.2 1.0 C9 B:ECN1406 2.7 51.7 1.0 C13 B:ECN1406 2.8 50.9 1.0 CE B:MET89 3.3 69.5 1.0 CD1 B:PHE236 3.5 60.9 1.0 CE B:MET91 3.5 90.4 1.0 SD B:MET91 3.6 90.5 1.0 CE1 B:PHE236 3.6 62.5 1.0 CG B:MET91 3.9 85.4 1.0 C10 B:ECN1406 4.0 53.1 1.0 C2 B:ECN1406 4.1 50.7 1.0 CG2 B:THR239 4.3 64.7 1.0 SD B:MET89 4.4 72.8 1.0 C1 B:ECN1406 4.6 51.7 1.0 CMD B:HEM1405 4.6 60.5 1.0 CAD B:HEM1405 4.6 57.3 1.0 CB B:THR239 4.7 64.9 1.0 CG B:PHE236 4.8 59.4 1.0 OG1 B:THR239 4.8 66.3 1.0 CZ B:PHE236 4.9 62.2 1.0 CE2 B:PHE100 5.0 62.1 1.0

Chlorine binding site 6 out of 6 in the Crystal Structure of Econazole-Bound CYP130 From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Econazole-Bound CYP130 From Mycobacterium Tuberculosis within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1406 b:46.5 occ:1.00 CL8 B:ECN1406 0.0 46.5 1.0 C16 B:ECN1406 1.7 50.8 1.0 C17 B:ECN1406 2.7 51.5 1.0 C15 B:ECN1406 2.7 54.2 1.0 OD1 B:ASP85 3.0 75.8 1.0 N B:THR86 3.4 69.2 1.0 C B:ASP85 3.6 71.0 1.0 CA B:THR86 3.6 67.6 1.0 O B:ASP85 3.8 71.0 1.0 CG B:ASP85 3.8 73.8 1.0 C B:THR86 4.0 67.7 1.0 C21 B:ECN1406 4.0 52.2 1.0 C14 B:ECN1406 4.1 53.6 1.0 N B:PRO87 4.2 67.4 1.0 CD2 B:TYR392 4.2 58.9 1.0 CA B:ASP85 4.3 73.1 1.0 CD B:PRO87 4.3 67.3 1.0 O B:HOH2024 4.4 44.0 1.0 OD2 B:ASP85 4.4 74.9 1.0 CB B:TYR392 4.4 56.4 1.0 O B:THR86 4.5 67.4 1.0 C5 B:ECN1406 4.6 53.5 1.0 CB B:ASP85 4.7 73.4 1.0 CG B:TYR392 4.8 58.6 1.0 CG2 B:VAL393 5.0 52.8 1.0

H.Ouellet, L.M.Podust, P.R.Ortiz De Montellano. Mycobacterium Tuberculosis CYP130: Crystal Structure, Biophysical Characterization, and Interactions with Antifungal Azole Drugs J.Biol.Chem. V. 283 5069 2008.
ISSN: ISSN 0021-9258
PubMed: 18089574
DOI: 10.1074/JBC.M708734200