Chlorine in PDB 6hs0: ETHR2 in Complex with Compound 5 (BDM71847)

The structure of ETHR2 in Complex with Compound 5 (BDM71847), PDB code: 6hs0 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)	107.99 / 1.45
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	110.090, 40.560, 108.740, 90.00, 96.75, 90.00
R / Rfree (%)	19.7 / 21.7

The binding sites of Chlorine atom in the ETHR2 in Complex with Compound 5 (BDM71847) (pdb code 6hs0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the ETHR2 in Complex with Compound 5 (BDM71847), PDB code: 6hs0:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the ETHR2 in Complex with Compound 5 (BDM71847)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of ETHR2 in Complex with Compound 5 (BDM71847) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:35.7 occ:1.00 CL1 A:GNW301 0.0 35.7 1.0 C10 A:GNW301 1.7 26.4 1.0 C9 A:GNW301 2.7 23.4 1.0 C11 A:GNW301 2.7 27.2 1.0 CD1 A:LEU141 3.8 22.7 1.0 C8 A:GNW301 3.9 25.7 1.0 CG2 A:THR138 4.0 19.0 1.0 C6 A:GNW301 4.0 25.5 1.0 CB A:LEU141 4.2 17.4 1.0 CA A:THR138 4.2 16.7 1.0 O A:THR138 4.4 15.0 1.0 CG2 A:ILE93 4.4 19.0 1.0 C7 A:GNW301 4.4 24.5 1.0 CB A:THR138 4.5 17.6 1.0 OG1 A:THR138 4.6 18.6 1.0 CG A:LEU141 4.7 20.0 1.0 CG1 A:ILE93 4.7 17.5 1.0 CD1 A:LEU167 4.7 19.3 1.0 CD1 A:LEU163 4.7 21.8 1.0 C A:THR138 4.8 15.4 1.0 CG1 A:ILE142 5.0 16.2 1.0

Chlorine binding site 2 out of 2 in the ETHR2 in Complex with Compound 5 (BDM71847)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of ETHR2 in Complex with Compound 5 (BDM71847) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:29.9 occ:1.00 CL1 B:GNW301 0.0 29.9 1.0 C10 B:GNW301 1.7 21.5 1.0 C9 B:GNW301 2.7 19.2 1.0 C11 B:GNW301 2.7 19.9 1.0 CD1 B:LEU141 3.7 17.9 1.0 CG2 B:THR138 3.8 13.2 1.0 C8 B:GNW301 3.9 17.7 1.0 C6 B:GNW301 4.0 19.8 1.0 CB B:LEU141 4.3 14.4 1.0 CA B:THR138 4.3 13.6 1.0 C7 B:GNW301 4.5 19.4 1.0 CD1 B:LEU163 4.5 17.2 1.0 CG2 B:ILE93 4.5 13.8 1.0 CB B:THR138 4.5 13.9 1.0 O B:THR138 4.6 12.8 1.0 OG1 B:THR138 4.6 14.7 1.0 CD1 B:LEU167 4.6 15.0 1.0 CG B:LEU141 4.7 16.8 1.0 CG1 B:ILE93 4.7 12.6 1.0 C B:THR138 4.9 12.7 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