Bromine in PDB 5sas: Endothiapepsin in Complex with Compound FU290-2

All present enzymatic activity of Endothiapepsin in Complex with Compound FU290-2:
3.4.23.22;

The structure of Endothiapepsin in Complex with Compound FU290-2, PDB code: 5sas was solved by J.Wollenhaupt, A.Metz, N.Messini, T.Barthel, G.Klebe, M.S.Weiss, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.72 / 1.17
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.3, 73.06, 52.64, 90, 109.45, 90
R / Rfree (%)	14 / 15.6

The structure of Endothiapepsin in Complex with Compound FU290-2 also contains other interesting chemical elements:

Chlorine

(Cl)

3 atoms

The binding sites of Bromine atom in the Endothiapepsin in Complex with Compound FU290-2 (pdb code 5sas). 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 Endothiapepsin in Complex with Compound FU290-2, PDB code: 5sas:

Bromine binding site 1 out of 1 in the Endothiapepsin in Complex with Compound FU290-2


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Endothiapepsin in Complex with Compound FU290-2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br407 b:25.9 occ:0.54 HG A:SER287 2.3 14.7 1.0 O A:HOH650 2.9 36.6 1.0 OG A:SER287 3.0 12.3 1.0 HD11 A:ILE283 3.2 23.0 1.0 O A:HOH666 3.6 17.2 1.0 HB2 A:SER287 3.7 14.8 1.0 HB2 A:SER289 3.7 17.3 0.5 HB3 A:SER289 3.8 16.6 0.5 CB A:SER287 3.9 12.3 1.0 HG A:SER289 4.0 18.4 0.5 HB2 A:SER289 4.0 16.6 0.5 CD1 A:ILE283 4.1 19.2 1.0 OG A:SER289 4.3 15.3 0.5 H A:SER289 4.3 14.6 0.5 H A:SER289 4.3 14.6 0.5 HA A:SER287 4.3 14.4 1.0 HG12 A:ILE283 4.4 19.8 1.0 HD13 A:ILE283 4.4 23.0 1.0 CB A:SER289 4.4 13.8 0.5 CB A:SER289 4.5 14.4 0.5 H A:SER288 4.5 14.2 1.0 HG13 A:ILE283 4.5 19.8 1.0 CG1 A:ILE283 4.6 16.5 1.0 HB3 A:SER287 4.7 14.8 1.0 CA A:SER287 4.7 12.0 1.0 O A:HOH711 4.8 39.4 1.0 HD12 A:ILE283 4.8 23.0 1.0 N A:SER289 5.0 12.1 1.0

A.Metz, J.Wollenhaupt, S.Glockner, N.Messini, S.Huber, T.Barthel, A.Merabed, H.-D.Gerber, A.Heine, G.Klebe, M.S.Weiss. FRAG4LEAD: Growing Crystallographic Fragment Hits By Catalog Using Fragment-Guided Template Docking Acta Crystallogr.,Sect.D 2021.
ISSN: ESSN 1399-0047
DOI: 10.1107/S2059798321008196