Fluorine 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:

Iron	(Fe)	2 atoms
Chlorine	(Cl)	6 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 14;

Binding sites:

The binding sites of Fluorine 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 Fluorine atom.
In total 14 binding sites of Fluorine where determined in the Crystal Structure of Econazole-Bound CYP130 From Mycobacterium Tuberculosis, PDB code: 2uvn:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 14 in the Crystal Structure of Econazole-Bound CYP130 From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F1410 b:45.7 occ:1.00 O A:GLU43 3.3 69.0 1.0 NH2 A:ARG312 3.5 57.6 1.0 CD2 A:TYR44 3.8 64.2 1.0 CE2 A:TYR44 3.9 64.2 1.0 CD1 A:TYR75 4.2 56.8 1.0 CG A:TYR75 4.3 57.1 1.0 C A:GLU43 4.3 69.8 1.0 CZ A:ARG312 4.5 57.9 1.0 CE1 A:TYR75 4.6 56.1 1.0 CD B:PRO95 4.6 59.9 1.0 CB A:TYR75 4.7 58.1 1.0 CD2 A:TYR75 4.7 58.7 1.0 NH1 A:ARG312 4.8 60.8 1.0 CB A:GLU43 4.8 75.8 1.0 CG2 B:VAL96 5.0 62.4 1.0 CA A:TYR44 5.0 64.8 1.0 CZ A:TYR75 5.0 57.2 1.0

Fluorine binding site 2 out of 14 in the Crystal Structure of Econazole-Bound CYP130 From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F1411 b:50.0 occ:1.00 NH1 A:ARG374 3.4 63.1 1.0 NH2 A:ARG374 3.5 62.8 1.0 CZ A:ARG374 3.9 62.7 1.0 CG1 A:VAL125 4.6 66.7 1.0

Fluorine binding site 3 out of 14 in the Crystal Structure of Econazole-Bound CYP130 From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F1412 b:49.8 occ:1.00 N A:ALA14 3.3 63.9 1.0 CA A:THR13 3.5 65.3 1.0 CB A:THR13 3.6 66.0 1.0 CA A:GLY389 3.7 60.8 1.0 C A:THR13 3.9 64.5 1.0 N A:GLY390 3.9 61.4 1.0 CG2 A:THR13 4.1 65.5 1.0 C A:GLY389 4.3 61.6 1.0 CB A:ALA14 4.4 61.7 1.0 CA A:ALA14 4.4 62.9 1.0 OG1 A:THR13 4.8 65.9 1.0 O A:ALA12 4.8 64.6 1.0 N A:THR13 4.8 65.7 1.0 OE1 A:GLU15 4.8 76.8 1.0 N A:GLY389 4.9 59.9 1.0

Fluorine binding site 4 out of 14 in the Crystal Structure of Econazole-Bound CYP130 From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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 A:F1416 b:68.0 occ:1.00 OXT A:ARG407 3.5 0.6 1.0 NH1 A:ARG132 4.2 79.3 1.0 NH2 A:ARG132 4.2 79.7 1.0 C A:ARG407 4.4 0.8 1.0 CZ A:ARG132 4.7 79.2 1.0 O A:ARG407 4.9 0.3 1.0 CD A:ARG407 5.0 0.5 1.0

Fluorine binding site 5 out of 14 in the Crystal Structure of Econazole-Bound CYP130 From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F1407 b:35.6 occ:1.00 OH B:TYR44 3.0 53.7 1.0 NH2 B:ARG41 3.0 60.7 1.0 CE2 B:TYR44 3.7 55.1 1.0 CZ B:TYR44 3.8 54.8 1.0 OE1 B:GLU79 3.9 83.6 1.0 OE2 B:GLU79 4.0 84.8 1.0 CZ B:ARG41 4.1 58.8 1.0 CD B:GLU79 4.2 83.5 1.0 CA B:GLY76 4.3 58.7 1.0 CA A:VAL96 4.3 55.9 1.0 CG A:PRO95 4.3 55.1 1.0 N A:VAL96 4.4 56.0 1.0 CG2 A:VAL96 4.4 55.8 1.0 C A:PRO95 4.7 56.1 1.0 CB A:PRO95 4.7 55.9 1.0 NH1 B:ARG41 4.8 60.1 1.0 NE B:ARG41 4.8 57.1 1.0 CB A:VAL96 4.9 56.0 1.0 O A:PRO95 4.9 56.8 1.0

Fluorine binding site 6 out of 14 in the Crystal Structure of Econazole-Bound CYP130 From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F1408 b:49.8 occ:1.00 OG B:SER383 2.7 82.7 1.0 N B:SER383 3.4 82.8 1.0 CB B:SER383 3.5 83.0 1.0 N B:GLU382 3.6 83.8 1.0 C B:ALA381 4.0 85.1 1.0 CB B:GLU382 4.0 82.8 1.0 CA B:SER383 4.1 82.3 1.0 CA B:ALA381 4.2 85.2 1.0 CA B:GLU382 4.2 82.7 1.0 C B:GLU382 4.3 82.5 1.0 O B:ALA381 4.7 85.7 1.0 O B:VAL380 4.8 86.5 1.0 CB B:ALA381 4.8 85.4 1.0

Fluorine binding site 7 out of 14 in the Crystal Structure of Econazole-Bound CYP130 From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of Econazole-Bound CYP130 From Mycobacterium Tuberculosis within 5.0Å range: probe atom residue distance (Å) B Occ B:F1409 b:44.3 occ:1.00 N B:ARG342 3.4 62.1 1.0 CD2 B:TYR328 3.5 55.1 1.0 CE2 B:TYR328 3.7 55.8 1.0 CA B:PRO341 3.8 59.5 1.0 C B:PRO341 4.1 60.4 1.0 CB B:ARG342 4.3 66.0 1.0 CA B:ARG342 4.4 64.1 1.0 O B:CYS340 4.5 56.8 1.0 O B:ARG342 4.5 65.4 1.0 O B:GLN327 4.6 52.0 1.0 CB B:PRO341 4.6 59.1 1.0 CG B:TYR328 4.7 55.7 1.0 N B:PRO341 4.7 59.1 1.0 C B:ARG342 4.9 63.9 1.0 C B:CYS340 5.0 57.6 1.0

Fluorine binding site 8 out of 14 in the Crystal Structure of Econazole-Bound CYP130 From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of Econazole-Bound CYP130 From Mycobacterium Tuberculosis within 5.0Å range: probe atom residue distance (Å) B Occ B:F1410 b:53.7 occ:1.00 NH1 B:ARG25 3.1 71.9 1.0 NH2 B:ARG25 3.3 71.2 1.0 CZ B:ARG25 3.5 72.0 1.0 CA B:PRO22 4.0 64.1 1.0 CG B:PRO22 4.0 62.8 1.0 N B:PRO22 4.2 64.4 1.0 CB B:PRO22 4.3 63.6 1.0 C B:TRP21 4.5 64.7 1.0 CD B:PRO22 4.5 64.1 1.0 O B:TRP21 4.6 63.9 1.0 NE B:ARG25 4.8 71.0 1.0 CB B:TRP21 4.8 66.5 1.0 CB B:ARG25 4.9 59.4 1.0

Fluorine binding site 9 out of 14 in the Crystal Structure of Econazole-Bound CYP130 From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure of Econazole-Bound CYP130 From Mycobacterium Tuberculosis within 5.0Å range: probe atom residue distance (Å) B Occ B:F1411 b:37.7 occ:1.00 NH2 B:ARG51 3.5 58.0 1.0 NH1 B:ARG51 3.7 59.7 1.0 CZ B:ARG51 4.1 59.4 1.0

Fluorine binding site 10 out of 14 in the Crystal Structure of Econazole-Bound CYP130 From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Crystal Structure of Econazole-Bound CYP130 From Mycobacterium Tuberculosis within 5.0Å range: probe atom residue distance (Å) B Occ B:F1412 b:47.0 occ:1.00 NH1 B:ARG121 2.9 77.3 1.0 CD B:ARG121 3.1 68.7 1.0 CZ B:ARG121 3.5 74.9 1.0 NE B:ARG121 3.6 73.3 1.0 CG2 B:VAL366 3.7 50.7 1.0 CA B:VAL366 3.9 53.8 1.0 OE2 B:GLU370 4.0 64.1 1.0 OE2 B:GLU117 4.0 56.6 1.0 CG B:ARG121 4.1 64.8 1.0 CB B:VAL366 4.1 52.1 1.0 CG1 B:VAL366 4.2 50.3 1.0 NH1 B:ARG365 4.2 55.0 1.0 CB B:ARG121 4.6 63.4 1.0 NH2 B:ARG121 4.6 75.0 1.0 N B:VAL366 4.7 55.3 1.0 O B:VAL366 4.9 54.7 1.0 C B:VAL366 4.9 54.6 1.0 CB B:THR369 4.9 59.8 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