Chlorine 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:

Bromine

(Br)

1 atom

The binding sites of Chlorine atom in the Endothiapepsin in Complex with Compound FU290-2 (pdb code 5sas). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Endothiapepsin in Complex with Compound FU290-2, PDB code: 5sas:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Endothiapepsin in Complex with Compound FU290-2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Endothiapepsin in Complex with Compound FU290-2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:38.3 occ:0.88 CL A:ZSS404 0.0 38.3 0.9 C6 A:ZSS404 1.7 34.8 0.9 C5 A:ZSS404 2.7 33.4 0.9 C7 A:ZSS404 2.7 33.7 0.9 H8 A:ZSS404 2.8 40.0 0.9 H9 A:ZSS404 2.8 40.5 0.9 HG12 A:ILE300 2.9 29.2 0.4 HG12 A:ILE300 2.9 30.2 0.6 O A:GLY80 3.2 46.5 1.0 HG23 A:ILE300 3.4 29.9 0.6 HG23 A:ILE300 3.5 30.0 0.4 HD13 A:ILE300 3.6 30.4 0.6 HD13 A:ILE300 3.6 29.1 0.4 C A:GLY80 3.7 45.2 1.0 CG1 A:ILE300 3.8 24.4 0.4 CG1 A:ILE300 3.8 25.1 0.6 HA3 A:GLY80 3.8 53.2 1.0 HG21 A:ILE300 3.9 29.9 0.6 HA A:ASP81 3.9 54.1 1.0 C4 A:ZSS404 4.0 32.5 0.9 C8 A:ZSS404 4.0 31.8 0.9 CG2 A:ILE300 4.0 24.9 0.6 CD1 A:ILE300 4.1 24.2 0.4 CD1 A:ILE300 4.1 25.4 0.6 HD11 A:ILE300 4.1 29.1 0.4 CG2 A:ILE300 4.2 25.0 0.4 HG21 A:ILE300 4.2 30.0 0.4 HD11 A:ILE300 4.2 30.4 0.6 HA A:ILE300 4.2 29.9 0.4 HA A:ILE300 4.2 29.5 0.6 N A:ASP81 4.3 45.2 1.0 CA A:GLY80 4.3 44.3 1.0 HG13 A:ILE300 4.4 29.2 0.4 CB A:ILE300 4.4 24.8 0.6 HG13 A:ILE300 4.4 30.2 0.6 CB A:ILE300 4.5 24.7 0.4 C3 A:ZSS404 4.5 30.5 0.9 CA A:ASP81 4.6 45.1 1.0 HD11 A:ILE304 4.8 19.4 1.0 H A:ASP81 4.8 54.2 1.0 H7 A:ZSS404 4.8 39.1 0.9 H10 A:ZSS404 4.8 38.2 0.9 HA2 A:GLY80 4.9 53.2 1.0 CA A:ILE300 4.9 24.9 0.4 CA A:ILE300 4.9 24.6 0.6 HB3 A:ASP81 4.9 55.6 1.0 HG22 A:ILE300 4.9 29.9 0.6 HD12 A:ILE300 5.0 30.4 0.6 HD12 A:ILE300 5.0 29.1 0.4

Chlorine binding site 2 out of 3 in the Endothiapepsin in Complex with Compound FU290-2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Endothiapepsin in Complex with Compound FU290-2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:65.0 occ:0.62 CL A:ZSS405 0.0 65.0 0.6 H8 A:ZSS406 1.4 38.0 0.4 C6 A:ZSS405 1.7 65.5 0.6 C5 A:ZSS406 2.1 31.7 0.4 CL A:ZSS406 2.2 31.2 0.4 C6 A:ZSS406 2.4 31.7 0.4 C5 A:ZSS405 2.7 65.7 0.6 C7 A:ZSS405 2.7 65.9 0.6 H8 A:ZSS405 2.8 78.9 0.6 H9 A:ZSS405 2.8 79.0 0.6 HB2 A:SER115 3.0 38.2 1.0 O A:SER115 3.1 26.9 1.0 HA A:PHE116 3.3 26.0 1.0 C A:SER115 3.4 26.3 1.0 C4 A:ZSS406 3.4 31.7 0.4 OG A:SER115 3.5 35.0 1.0 HG A:SER115 3.5 42.0 1.0 CB A:SER115 3.6 31.9 1.0 HD1 A:PHE116 3.7 26.3 1.0 CD1 A:PHE116 3.7 21.9 1.0 N A:PHE116 3.7 23.0 1.0 C7 A:ZSS406 3.8 32.2 0.4 H7 A:ZSS406 3.8 38.1 0.4 CE1 A:PHE116 3.9 22.4 1.0 CA A:PHE116 4.0 21.7 1.0 C4 A:ZSS405 4.0 66.0 0.6 C8 A:ZSS405 4.0 66.1 0.6 HE1 A:PHE116 4.0 26.8 1.0 CA A:SER115 4.1 28.6 1.0 CG A:PHE116 4.1 21.3 1.0 H A:PHE116 4.2 27.6 1.0 HB2 A:ASP119 4.3 30.9 1.0 H9 A:ZSS406 4.4 38.7 0.4 HB3 A:SER115 4.4 38.2 1.0 HB3 A:ASP119 4.4 30.9 1.0 CZ A:PHE116 4.5 22.1 1.0 O A:HOH622 4.5 44.1 1.0 C3 A:ZSS406 4.5 31.6 0.4 C3 A:ZSS405 4.5 66.4 0.6 HG A:SER83 4.5 40.0 1.0 HA A:SER115 4.6 34.4 1.0 C8 A:ZSS406 4.6 32.3 0.4 CB A:PHE116 4.7 21.6 1.0 CD2 A:PHE116 4.7 21.7 1.0 HB3 A:SER83 4.7 38.4 1.0 HB2 A:SER83 4.8 38.4 1.0 H7 A:ZSS405 4.8 79.2 0.6 CB A:ASP119 4.8 25.8 1.0 H10 A:ZSS405 4.8 79.3 0.6 CE2 A:PHE116 4.9 21.8 1.0 HZ A:PHE116 5.0 26.5 1.0 HD12 A:ILE122 5.0 18.7 1.0

Chlorine binding site 3 out of 3 in the Endothiapepsin in Complex with Compound FU290-2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Endothiapepsin in Complex with Compound FU290-2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:31.2 occ:0.39 CL A:ZSS406 0.0 31.2 0.4 H9 A:ZSS405 1.3 79.0 0.6 C6 A:ZSS406 1.7 31.7 0.4 C7 A:ZSS405 2.1 65.9 0.6 CL A:ZSS405 2.2 65.0 0.6 C6 A:ZSS405 2.4 65.5 0.6 C7 A:ZSS406 2.7 32.2 0.4 C5 A:ZSS406 2.7 31.7 0.4 H9 A:ZSS406 2.8 38.7 0.4 H8 A:ZSS406 2.8 38.0 0.4 HD12 A:ILE122 2.9 18.7 1.0 HD1 A:PHE116 3.2 26.3 1.0 C8 A:ZSS405 3.4 66.1 0.6 HB3 A:ASP119 3.4 30.9 1.0 OD2 A:ASP119 3.5 32.6 1.0 HA A:PHE116 3.6 26.0 1.0 HE1 A:PHE116 3.6 26.8 1.0 CD1 A:PHE116 3.7 21.9 1.0 CD1 A:ILE122 3.7 15.6 1.0 HD13 A:ILE122 3.7 18.7 1.0 HB2 A:ASP119 3.7 30.9 1.0 C5 A:ZSS405 3.8 65.7 0.6 HB A:ILE122 3.8 15.5 1.0 H10 A:ZSS405 3.8 79.3 0.6 CE1 A:PHE116 3.9 22.4 1.0 O A:HOH656 3.9 19.2 1.0 CB A:ASP119 3.9 25.8 1.0 C8 A:ZSS406 4.0 32.3 0.4 C4 A:ZSS406 4.0 31.7 0.4 HG21 A:ILE122 4.0 17.4 1.0 O A:SER115 4.1 26.9 1.0 CG A:ASP119 4.2 29.4 1.0 HD11 A:ILE122 4.3 18.7 1.0 H8 A:ZSS405 4.4 78.9 0.6 CB A:ILE122 4.5 12.9 1.0 C3 A:ZSS405 4.5 66.4 0.6 C3 A:ZSS406 4.5 31.6 0.4 CA A:PHE116 4.5 21.7 1.0 CG2 A:ILE122 4.6 14.5 1.0 CG1 A:ILE122 4.6 14.8 1.0 C4 A:ZSS405 4.6 66.0 0.6 HG22 A:ILE122 4.6 17.4 1.0 CG A:PHE116 4.7 21.3 1.0 C A:SER115 4.8 26.3 1.0 H10 A:ZSS406 4.8 38.7 0.4 H7 A:ZSS406 4.8 38.1 0.4 HG13 A:ILE122 4.9 17.8 1.0 N A:PHE116 4.9 23.0 1.0 HB2 A:SER115 5.0 38.2 1.0 CZ A:PHE116 5.0 22.1 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