Fluorine in PDB 6hs2: ETHR2 in Complex with Compound 31 (BDM76150)

The structure of ETHR2 in Complex with Compound 31 (BDM76150), PDB code: 6hs2 was solved by R.Wintjens, A.Wohlkonig, A.Tanina, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.85 / 1.87
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.480, 73.570, 91.100, 90.00, 90.00, 90.00
R / Rfree (%)	22 / 24.9

The binding sites of Fluorine atom in the ETHR2 in Complex with Compound 31 (BDM76150) (pdb code 6hs2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the ETHR2 in Complex with Compound 31 (BDM76150), PDB code: 6hs2:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the ETHR2 in Complex with Compound 31 (BDM76150)


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 Compound 31 (BDM76150) within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:55.2 occ:1.00 F1 B:GNZ301 0.0 55.2 1.0 C14 B:GNZ301 1.3 53.6 1.0 F2 B:GNZ301 2.2 56.4 1.0 F3 B:GNZ301 2.2 59.2 1.0 C13 B:GNZ301 2.4 46.5 1.0 C15 B:GNZ301 2.9 41.2 1.0 C12 B:GNZ301 3.5 44.7 1.0 CG2 B:THR138 3.7 31.1 1.0 CD1 B:LEU167 3.8 37.1 1.0 OG1 B:THR138 3.9 32.5 1.0 C16 B:GNZ301 4.2 43.4 1.0 CD1 B:LEU141 4.3 40.1 1.0 CB B:THR138 4.3 31.5 1.0 CA B:THR138 4.7 33.0 1.0 C11 B:GNZ301 4.7 39.1 1.0 CB B:ALA96 4.9 35.5 1.0 CD1 B:LEU163 4.9 42.4 1.0 C10 B:GNZ301 5.0 39.4 1.0

Fluorine binding site 2 out of 3 in the ETHR2 in Complex with Compound 31 (BDM76150)


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 Compound 31 (BDM76150) within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:56.4 occ:1.00 F2 B:GNZ301 0.0 56.4 1.0 C14 B:GNZ301 1.3 53.6 1.0 F1 B:GNZ301 2.2 55.2 1.0 F3 B:GNZ301 2.2 59.2 1.0 C13 B:GNZ301 2.3 46.5 1.0 C12 B:GNZ301 2.6 44.7 1.0 CB B:ALA96 3.1 35.5 1.0 C15 B:GNZ301 3.6 41.2 1.0 C B:ALA96 3.6 34.6 1.0 N B:VAL97 3.6 36.2 1.0 CG2 B:VAL97 3.9 35.8 1.0 CD1 B:LEU167 3.9 37.1 1.0 O B:ALA96 4.0 33.8 1.0 C11 B:GNZ301 4.0 39.1 1.0 CA B:ALA96 4.0 36.4 1.0 CA B:VAL97 4.2 32.3 1.0 O B:ILE93 4.2 32.7 1.0 CD1 B:LEU141 4.4 40.1 1.0 C16 B:GNZ301 4.6 43.4 1.0 CB B:VAL97 4.7 37.7 1.0 CE B:MET77 4.8 43.2 1.0 C10 B:GNZ301 4.8 39.4 1.0 N B:ALA96 5.0 33.7 1.0

Fluorine binding site 3 out of 3 in the ETHR2 in Complex with Compound 31 (BDM76150)


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 Compound 31 (BDM76150) within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:59.2 occ:1.00 F3 B:GNZ301 0.0 59.2 1.0 C14 B:GNZ301 1.3 53.6 1.0 F1 B:GNZ301 2.2 55.2 1.0 F2 B:GNZ301 2.2 56.4 1.0 C13 B:GNZ301 2.2 46.5 1.0 C15 B:GNZ301 3.0 41.2 1.0 C12 B:GNZ301 3.2 44.7 1.0 SD B:MET137 3.3 64.4 1.0 CD1 B:LEU141 3.3 40.1 1.0 OG1 B:THR138 3.7 32.5 1.0 CB B:ALA96 3.8 35.5 1.0 CG B:MET137 4.2 56.9 1.0 C16 B:GNZ301 4.2 43.4 1.0 CE B:MET137 4.3 61.5 1.0 C11 B:GNZ301 4.4 39.1 1.0 CA B:THR138 4.4 33.0 1.0 CB B:THR138 4.5 31.5 1.0 CG2 B:THR138 4.6 31.1 1.0 CG B:LEU141 4.7 39.1 1.0 N B:THR138 4.7 34.3 1.0 C10 B:GNZ301 4.8 39.4 1.0 CE B:MET77 4.8 43.2 1.0

H.Prevet, M.Moune, A.Tanina, C.Kemmer, A.Herledan, R.Frita, A.Wohlkonig, M.Bourotte, B.Villemagne, F.Leroux, M.Gitzinger, A.R.Baulard, B.Deprez, R.Wintjens, N.Willand, M.Flipo. A Fragment-Based Approach Towards the Discovery of N-Substituted Tropinones As Inhibitors of Mycobacterium Tuberculosis Transcriptional Regulator ETHR2. Eur J Med Chem V. 167 426 2019.
ISSN: ISSN 1768-3254
PubMed: 30784877
DOI: 10.1016/J.EJMECH.2019.02.023