Bromine in PDB 8c70: Pyrrolidine Fragment 1 Bound to Endothiapepsin

All present enzymatic activity of Pyrrolidine Fragment 1 Bound to Endothiapepsin:
3.4.23.22;

The structure of Pyrrolidine Fragment 1 Bound to Endothiapepsin, PDB code: 8c70 was solved by J.N.Wiese, M.Buehrmann, M.P.Mueller, D.Rauh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.27 / 1.65
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.51, 74.06, 53.7, 90, 110.16, 90
R / Rfree (%)	16.2 / 18.8

The binding sites of Bromine atom in the Pyrrolidine Fragment 1 Bound to Endothiapepsin (pdb code 8c70). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Pyrrolidine Fragment 1 Bound to Endothiapepsin, PDB code: 8c70:

Bromine binding site 1 out of 1 in the Pyrrolidine Fragment 1 Bound to Endothiapepsin


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Pyrrolidine Fragment 1 Bound to Endothiapepsin within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:32.8 occ:0.81 BRAQ A:TVI401 0.0 32.8 0.8 CAP A:TVI401 1.9 18.8 0.8 CAO A:TVI401 2.8 21.2 0.8 CAR A:TVI401 2.8 21.2 0.8 O A:HOH954 4.1 41.1 1.0 NAN A:TVI401 4.1 22.9 0.8 CAL A:TVI401 4.1 20.8 0.8 CA A:ASP81 4.2 22.5 1.0 CD1 A:ILE300 4.4 40.1 1.0 CB A:ASP81 4.4 24.7 1.0 OH A:TYR226 4.5 22.7 1.0 CG1 A:ILE300 4.5 37.3 1.0 O A:HOH524 4.5 32.9 1.0 O A:GLY80 4.6 26.3 1.0 CAM A:TVI401 4.6 23.4 0.8 CZ A:TYR226 5.0 24.5 1.0

M.Buhrmann, S.Kallepu, J.D.Warmuth, J.N.Wiese, C.Ehrt, H.Vatheuer, W.Hiller, C.Seitz, L.Levy, P.Czodrowski, S.Sievers, M.P.Muller, D.Rauh. Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of An Sp 3 -Enriched Fragment Library. J.Med.Chem. V. 66 6297 2023.
ISSN: ISSN 0022-2623
PubMed: 37130057
DOI: 10.1021/ACS.JMEDCHEM.3C00187