Chlorine in PDB 6hrw: ETHR2 in Complex with Compound 1 (BDM14272)

The structure of ETHR2 in Complex with Compound 1 (BDM14272), PDB code: 6hrw 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)	27.76 / 2.45
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.810, 74.570, 88.780, 90.00, 90.00, 90.00
R / Rfree (%)	21.6 / 27.9

The binding sites of Chlorine atom in the ETHR2 in Complex with Compound 1 (BDM14272) (pdb code 6hrw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the ETHR2 in Complex with Compound 1 (BDM14272), PDB code: 6hrw:

Chlorine binding site 1 out of 1 in the ETHR2 in Complex with Compound 1 (BDM14272)


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 1 (BDM14272) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:67.8 occ:1.00 CL1 A:GNK301 0.0 67.8 1.0 C14 A:GNK301 1.8 57.8 1.0 C13 A:GNK301 2.7 57.5 1.0 C15 A:GNK301 2.8 53.5 1.0 CB A:ALA96 3.9 34.4 1.0 C12 A:GNK301 4.0 57.2 1.0 C16 A:GNK301 4.1 56.6 1.0 OG1 A:THR138 4.1 33.7 1.0 CD1 A:LEU167 4.1 32.5 1.0 CD2 A:LEU141 4.3 35.9 1.0 C10 A:GNK301 4.6 54.9 1.0 CE A:MET77 4.6 61.4 1.0 C A:ALA96 4.6 31.4 1.0 O A:ALA96 4.8 36.2 1.0 CA A:ALA96 4.8 35.9 1.0 SD A:MET137 4.8 59.0 1.0 CB A:THR138 4.9 32.4 1.0 N A:VAL97 4.9 31.8 1.0 CG2 A:THR138 4.9 32.2 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