Fluorine in PDB 5n7o: ETHR2 in Complex with Smart-420 Compound

The structure of ETHR2 in Complex with Smart-420 Compound, PDB code: 5n7o was solved by A.Wohlkonig, R.Wintjens, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	57.67 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.400, 74.290, 91.500, 90.00, 90.00, 90.00
R / Rfree (%)	21.5 / 24.8

The binding sites of Fluorine atom in the ETHR2 in Complex with Smart-420 Compound (pdb code 5n7o). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the ETHR2 in Complex with Smart-420 Compound, PDB code: 5n7o:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the ETHR2 in Complex with Smart-420 Compound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of ETHR2 in Complex with Smart-420 Compound within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:59.0 occ:1.00 F2 A:69Y301 0.0 59.0 1.0 C14 A:69Y301 1.3 46.6 1.0 F1 A:69Y301 2.2 49.2 1.0 F A:69Y301 2.2 41.4 1.0 C13 A:69Y301 2.2 42.0 1.0 CZ A:PHE126 3.2 31.6 1.0 CE1 A:PHE126 3.4 29.5 1.0 CG2 A:ILE113 3.5 23.3 1.0 CB A:ALA130 3.6 32.7 1.0 C12 A:69Y301 3.6 40.1 1.0 CE2 A:PHE126 4.2 32.3 1.0 CA A:ALA130 4.2 31.9 1.0 CD1 A:PHE126 4.5 25.4 1.0 OE2 A:GLU70 4.5 39.6 1.0 C11 A:69Y301 4.7 39.9 1.0 O1 A:69Y301 4.7 37.9 1.0 CD A:GLU70 4.8 36.2 1.0 N A:ALA130 4.9 29.9 1.0 O A:ILE113 4.9 21.1 1.0

Fluorine binding site 2 out of 6 in the ETHR2 in Complex with Smart-420 Compound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of ETHR2 in Complex with Smart-420 Compound within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:49.2 occ:1.00 F1 A:69Y301 0.0 49.2 1.0 C14 A:69Y301 1.3 46.6 1.0 F A:69Y301 2.2 41.4 1.0 F2 A:69Y301 2.2 59.0 1.0 C13 A:69Y301 2.4 42.0 1.0 C12 A:69Y301 2.9 40.1 1.0 OD2 A:ASP168 3.1 24.3 1.0 OD1 A:ASP168 3.2 26.0 1.0 CG A:ASP168 3.2 25.0 1.0 CB A:ALA130 3.4 32.7 1.0 CZ A:PHE126 3.8 31.6 1.0 CB A:ASP168 4.3 22.4 1.0 CE2 A:PHE126 4.3 32.3 1.0 C11 A:69Y301 4.3 39.9 1.0 CA A:ALA130 4.5 31.9 1.0 CE1 A:PHE126 4.7 29.5 1.0 O1 A:69Y301 4.9 37.9 1.0 CH2 B:TRP123 5.0 48.9 1.0

Fluorine binding site 3 out of 6 in the ETHR2 in Complex with Smart-420 Compound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of ETHR2 in Complex with Smart-420 Compound within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:41.4 occ:1.00 F A:69Y301 0.0 41.4 1.0 C14 A:69Y301 1.3 46.6 1.0 F1 A:69Y301 2.2 49.2 1.0 F2 A:69Y301 2.2 59.0 1.0 C13 A:69Y301 2.3 42.0 1.0 C12 A:69Y301 3.0 40.1 1.0 CD2 A:LEU114 3.7 23.9 1.0 CG2 A:ILE113 3.8 23.3 1.0 CH2 A:TRP100 3.8 21.7 1.0 OD1 A:ASP168 3.9 26.0 1.0 CZ2 A:TRP100 4.0 20.0 1.0 CZ A:PHE126 4.1 31.6 1.0 C11 A:69Y301 4.2 39.9 1.0 CG A:ASP168 4.3 25.0 1.0 O1 A:69Y301 4.7 37.9 1.0 CE1 A:PHE126 4.7 29.5 1.0 OD2 A:ASP168 4.7 24.3 1.0 CB A:ASP168 5.0 22.4 1.0 CZ3 B:TRP123 5.0 46.9 1.0 CZ3 A:TRP100 5.0 21.8 1.0 CG A:LEU114 5.0 24.2 1.0 CH2 B:TRP123 5.0 48.9 1.0

Fluorine binding site 4 out of 6 in the ETHR2 in Complex with Smart-420 Compound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of ETHR2 in Complex with Smart-420 Compound within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:60.9 occ:1.00 F2 B:69Y301 0.0 60.9 1.0 C14 B:69Y301 1.3 58.1 1.0 F1 B:69Y301 2.2 67.1 1.0 C13 B:69Y301 2.3 45.7 1.0 F B:69Y301 2.3 64.6 1.0 OE2 B:GLU70 3.2 50.2 1.0 CD B:GLU70 3.4 51.6 1.0 CG2 B:ILE113 3.5 34.7 1.0 C12 B:69Y301 3.6 39.9 1.0 CG B:GLU70 3.8 45.8 1.0 OE1 B:GLU70 3.8 51.9 1.0 CA B:ALA130 3.9 40.2 1.0 CB B:ALA130 3.9 52.3 1.0 CZ B:PHE126 4.0 36.5 1.0 N B:ALA130 4.1 34.8 1.0 CE1 B:PHE126 4.2 35.2 1.0 O1 B:69Y301 4.5 34.6 1.0 C11 B:69Y301 4.6 40.9 1.0 CE2 B:PHE126 4.6 34.4 1.0 CG1 B:VAL129 4.8 44.1 1.0 C B:VAL129 4.9 35.4 1.0 O B:PHE126 4.9 27.0 1.0 CD1 B:PHE126 5.0 36.9 1.0 CB B:ILE113 5.0 34.2 1.0

Fluorine binding site 5 out of 6 in the ETHR2 in Complex with Smart-420 Compound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of ETHR2 in Complex with Smart-420 Compound within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:67.1 occ:1.00 F1 B:69Y301 0.0 67.1 1.0 C14 B:69Y301 1.3 58.1 1.0 F B:69Y301 2.1 64.6 1.0 F2 B:69Y301 2.2 60.9 1.0 C13 B:69Y301 2.3 45.7 1.0 C12 B:69Y301 2.7 39.9 1.0 CB B:ALA130 2.8 52.3 1.0 OD2 B:ASP168 3.1 26.3 1.0 OD1 B:ASP168 3.4 29.1 1.0 CG B:ASP168 3.4 27.1 1.0 CZ B:PHE126 3.5 36.5 1.0 CA B:ALA130 3.5 40.2 1.0 CE2 B:PHE126 3.6 34.4 1.0 C11 B:69Y301 4.1 40.9 1.0 N B:ALA130 4.3 34.8 1.0 CE1 B:PHE126 4.4 35.2 1.0 O1 B:69Y301 4.6 34.6 1.0 CB B:ASP168 4.6 26.3 1.0 CD2 B:PHE126 4.6 36.5 1.0 C B:ALA130 4.7 39.5 1.0 OG B:SER134 4.8 44.7 1.0 O B:PHE126 4.8 27.0 1.0 CG2 B:ILE113 4.9 34.7 1.0 OE2 B:GLU70 4.9 50.2 1.0 O B:ALA130 5.0 39.6 1.0

Fluorine binding site 6 out of 6 in the ETHR2 in Complex with Smart-420 Compound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of ETHR2 in Complex with Smart-420 Compound within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:64.6 occ:1.00 F B:69Y301 0.0 64.6 1.0 C14 B:69Y301 1.3 58.1 1.0 F1 B:69Y301 2.1 67.1 1.0 C13 B:69Y301 2.3 45.7 1.0 F2 B:69Y301 2.3 60.9 1.0 C12 B:69Y301 2.9 39.9 1.0 CG2 B:ILE113 3.2 34.7 1.0 CZ B:PHE126 3.5 36.5 1.0 CH2 B:TRP100 3.6 28.4 1.0 OD1 B:ASP168 3.9 29.1 1.0 CZ2 B:TRP100 4.0 28.1 1.0 OE2 B:GLU70 4.0 50.2 1.0 C11 B:69Y301 4.1 40.9 1.0 CE1 B:PHE126 4.2 35.2 1.0 CG B:ASP168 4.3 27.1 1.0 CE2 B:PHE126 4.3 34.4 1.0 O1 B:69Y301 4.5 34.6 1.0 CD2 B:LEU114 4.6 34.7 1.0 OD2 B:ASP168 4.6 26.3 1.0 CZ3 B:TRP100 4.6 33.5 1.0 CB B:ILE113 4.6 34.2 1.0 CD B:GLU70 4.7 51.6 1.0 CB B:ALA130 4.9 52.3 1.0

A.Wohlkonig, H.Remaut, M.Moune, A.Tanina, F.Meyer, M.Desroses, J.Steyaert, N.Willand, A.R.Baulard, R.Wintjens. Structural Analysis of the Interaction Between Spiroisoxazoline Smart-420 and the Mycobacterium Tuberculosis Repressor ETHR2. Biochem. Biophys. Res. V. 487 403 2017COMMUN..
ISSN: ESSN 1090-2104
PubMed: 28416386
DOI: 10.1016/J.BBRC.2017.04.074