Bromine in PDB 5rc4: Pandda Analysis Group Deposition -- Endothiapepsin Changed State Model For Fragment F2X-Entry Library F04A

All present enzymatic activity of Pandda Analysis Group Deposition -- Endothiapepsin Changed State Model For Fragment F2X-Entry Library F04A:
3.4.23.22;

The structure of Pandda Analysis Group Deposition -- Endothiapepsin Changed State Model For Fragment F2X-Entry Library F04A, PDB code: 5rc4 was solved by M.S.Weiss, J.Wollenhaupt, A.Metz, T.Barthel, G.M.A.Lima, A.Heine, U.Mueller, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.74 / 1.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.238, 72.821, 52.411, 90.00, 109.25, 90.00
R / Rfree (%)	15.9 / 16

The binding sites of Bromine atom in the Pandda Analysis Group Deposition -- Endothiapepsin Changed State Model For Fragment F2X-Entry Library F04A (pdb code 5rc4). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Pandda Analysis Group Deposition -- Endothiapepsin Changed State Model For Fragment F2X-Entry Library F04A, PDB code: 5rc4:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Pandda Analysis Group Deposition -- Endothiapepsin Changed State Model For Fragment F2X-Entry Library F04A


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Pandda Analysis Group Deposition -- Endothiapepsin Changed State Model For Fragment F2X-Entry Library F04A within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:17.3 occ:0.26 BR A:RB7401 0.0 17.3 0.3 BR A:RB7401 0.0 17.3 0.3 C6 A:RB7401 1.9 13.5 0.3 C6 A:RB7401 1.9 13.5 0.3 C5 A:RB7401 2.8 14.8 0.3 C5 A:RB7401 2.8 14.8 0.3 C1 A:RB7401 2.9 12.8 0.3 C1 A:RB7401 2.9 12.8 0.3 C A:RB7401 3.2 13.5 0.3 C A:RB7401 3.2 13.5 0.3 O A:HOH530 3.4 29.1 0.3 O A:HOH530 3.4 29.1 0.3 OD2 A:ASP119 3.6 20.4 0.3 OD2 A:ASP119 3.7 20.6 0.3 CB A:SER115 3.7 16.1 0.3 CB A:SER115 3.7 16.1 0.3 O A:SER115 3.7 12.6 0.3 CE1 A:PHE116 3.8 12.5 0.3 CE1 A:PHE116 3.8 12.5 0.3 O A:SER115 3.8 12.9 0.2 O A:HOH723 3.8 22.3 0.3 CD1 A:PHE116 3.9 11.8 0.3 CD1 A:PHE116 3.9 11.8 0.3 OD2 A:ASP81 3.9 22.3 0.2 O A:HOH723 3.9 38.6 0.2 CE1 A:PHE116 4.0 10.7 0.2 CE1 A:PHE116 4.0 10.5 0.3 CB A:SER115 4.0 15.4 0.3 OD2 A:ASP81 4.0 24.8 0.3 CB A:SER115 4.0 15.2 0.2 C4 A:RB7401 4.1 13.7 0.3 C4 A:RB7401 4.1 13.7 0.3 OG A:SER115 4.1 15.9 0.2 C2 A:RB7401 4.2 13.1 0.3 C2 A:RB7401 4.2 13.1 0.3 OG A:SER115 4.2 16.0 0.3 CD1 A:PHE116 4.2 10.0 0.3 CD1 A:PHE116 4.2 10.3 0.2 C A:SER115 4.2 13.3 0.3 OG A:SER83 4.3 13.8 0.3 O A:HOH530 4.3 20.1 0.3 OG A:SER83 4.3 13.8 0.3 C A:SER115 4.3 13.9 0.3 C A:SER115 4.3 13.9 0.3 C A:SER115 4.3 13.4 0.2 N A:PHE116 4.4 12.3 0.3 N A:PHE116 4.4 12.3 0.3 CZ A:PHE116 4.4 10.3 0.3 CZ A:PHE116 4.4 12.8 0.3 CZ A:PHE116 4.4 12.8 0.3 CZ A:PHE116 4.4 10.6 0.2 O A:SER115 4.5 12.9 0.3 O A:SER115 4.5 12.9 0.3 O A:HOH530 4.5 27.1 0.2 CG A:ASP119 4.6 18.1 0.3 CA A:SER115 4.6 14.6 0.3 CA A:SER115 4.6 14.6 0.3 CG A:PHE116 4.6 11.5 0.3 CG A:PHE116 4.6 11.5 0.3 CG A:ASP119 4.6 18.1 0.3 O A:HOH723 4.6 23.8 0.3 O A:HOH723 4.6 23.6 0.3 OD2 A:ASP81 4.6 15.3 0.3 OG A:SER115 4.6 19.1 0.3 OD2 A:ASP81 4.6 15.4 0.3 OG A:SER115 4.7 19.2 0.3 C3 A:RB7401 4.7 11.9 0.3 C3 A:RB7401 4.7 11.8 0.3 OG A:SER83 4.7 15.9 0.2 CA A:SER115 4.8 13.4 0.3 OG A:SER83 4.8 16.0 0.3 CA A:PHE116 4.8 12.1 0.3 CA A:PHE116 4.8 12.1 0.3 CA A:SER115 4.8 13.5 0.2 N A:PHE116 4.8 11.7 0.3 N A:PHE116 4.8 12.0 0.2 CG A:PHE116 4.9 10.3 0.3 CG A:PHE116 4.9 10.6 0.2 CB A:SER83 4.9 14.0 0.2 CB A:SER83 4.9 13.8 0.3 CB A:SER83 4.9 13.7 0.3 CB A:SER83 4.9 13.7 0.3 C1 A:DMS402 5.0 10.4 0.3

Bromine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Endothiapepsin Changed State Model For Fragment F2X-Entry Library F04A


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Pandda Analysis Group Deposition -- Endothiapepsin Changed State Model For Fragment F2X-Entry Library F04A within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:17.3 occ:0.26 BR A:RB7401 0.0 17.3 0.3 BR A:RB7401 0.0 17.3 0.3 C6 A:RB7401 1.9 13.5 0.3 C6 A:RB7401 1.9 13.5 0.3 C5 A:RB7401 2.8 14.8 0.3 C5 A:RB7401 2.8 14.8 0.3 C1 A:RB7401 2.9 12.8 0.3 C1 A:RB7401 2.9 12.8 0.3 C A:RB7401 3.2 13.5 0.3 C A:RB7401 3.2 13.5 0.3 O A:HOH530 3.4 29.1 0.3 O A:HOH530 3.4 29.1 0.3 OD2 A:ASP119 3.6 20.4 0.3 OD2 A:ASP119 3.7 20.6 0.3 CB A:SER115 3.7 16.1 0.3 CB A:SER115 3.7 16.1 0.3 O A:SER115 3.7 12.6 0.3 CE1 A:PHE116 3.8 12.5 0.3 CE1 A:PHE116 3.8 12.5 0.3 O A:SER115 3.8 12.9 0.2 O A:HOH723 3.8 22.3 0.3 CD1 A:PHE116 3.9 11.8 0.3 CD1 A:PHE116 3.9 11.8 0.3 O A:HOH723 3.9 38.6 0.2 OD2 A:ASP81 3.9 22.3 0.2 CE1 A:PHE116 4.0 10.7 0.2 CE1 A:PHE116 4.0 10.5 0.3 CB A:SER115 4.0 15.4 0.3 CB A:SER115 4.0 15.2 0.2 OD2 A:ASP81 4.0 24.8 0.3 C4 A:RB7401 4.1 13.7 0.3 C4 A:RB7401 4.1 13.7 0.3 OG A:SER115 4.1 15.9 0.2 C2 A:RB7401 4.2 13.1 0.3 C2 A:RB7401 4.2 13.1 0.3 OG A:SER115 4.2 16.0 0.3 CD1 A:PHE116 4.2 10.0 0.3 CD1 A:PHE116 4.2 10.3 0.2 C A:SER115 4.2 13.3 0.3 O A:HOH530 4.3 20.1 0.3 OG A:SER83 4.3 13.8 0.3 OG A:SER83 4.3 13.8 0.3 C A:SER115 4.3 13.9 0.3 C A:SER115 4.3 13.9 0.3 C A:SER115 4.3 13.4 0.2 N A:PHE116 4.4 12.3 0.3 N A:PHE116 4.4 12.3 0.3 CZ A:PHE116 4.4 10.3 0.3 CZ A:PHE116 4.4 12.8 0.3 CZ A:PHE116 4.4 10.6 0.2 CZ A:PHE116 4.4 12.8 0.3 O A:SER115 4.5 12.9 0.3 O A:SER115 4.5 12.9 0.3 O A:HOH530 4.5 27.1 0.2 CG A:ASP119 4.6 18.1 0.3 CA A:SER115 4.6 14.6 0.3 CA A:SER115 4.6 14.6 0.3 CG A:PHE116 4.6 11.5 0.3 CG A:PHE116 4.6 11.5 0.3 CG A:ASP119 4.6 18.1 0.3 O A:HOH723 4.6 23.8 0.3 O A:HOH723 4.6 23.6 0.3 OG A:SER115 4.6 19.1 0.3 OD2 A:ASP81 4.6 15.3 0.3 OD2 A:ASP81 4.7 15.4 0.3 OG A:SER115 4.7 19.2 0.3 C3 A:RB7401 4.7 11.9 0.3 C3 A:RB7401 4.7 11.8 0.3 OG A:SER83 4.7 15.9 0.2 CA A:SER115 4.8 13.4 0.3 CA A:PHE116 4.8 12.1 0.3 OG A:SER83 4.8 16.0 0.3 CA A:PHE116 4.8 12.1 0.3 CA A:SER115 4.8 13.5 0.2 N A:PHE116 4.8 11.7 0.3 N A:PHE116 4.8 12.0 0.2 CG A:PHE116 4.8 10.3 0.3 CG A:PHE116 4.8 10.6 0.2 CB A:SER83 4.9 14.0 0.2 CB A:SER83 4.9 13.8 0.3 CB A:SER83 4.9 13.7 0.3 CB A:SER83 4.9 13.7 0.3 C1 A:DMS402 5.0 10.4 0.3

J.Wollenhaupt, A.Metz, T.Barthel, G.M.A.Lima, A.Heine, U.Mueller, G.Klebe, M.S.Weiss. F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries For Crystallographic Fragment Screening. Structure 2020.
ISSN: ISSN 0969-2126
PubMed: 32413289
DOI: 10.1016/J.STR.2020.04.019