Fluorine in PDB 7qlt: Endothiapepsin in Complex with Ligand TL00150 in 10% Dmso at 100K

All present enzymatic activity of Endothiapepsin in Complex with Ligand TL00150 in 10% Dmso at 100K:
3.4.23.22;

The structure of Endothiapepsin in Complex with Ligand TL00150 in 10% Dmso at 100K, PDB code: 7qlt was solved by C.Y.Huang, S.Aumonier, M.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.96 / 1.39
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.325, 73.468, 52.994, 90, 109.9, 90
R / Rfree (%)	18.2 / 20.3

The binding sites of Fluorine atom in the Endothiapepsin in Complex with Ligand TL00150 in 10% Dmso at 100K (pdb code 7qlt). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Endothiapepsin in Complex with Ligand TL00150 in 10% Dmso at 100K, PDB code: 7qlt:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Endothiapepsin in Complex with Ligand TL00150 in 10% Dmso at 100K


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Endothiapepsin in Complex with Ligand TL00150 in 10% Dmso at 100K within 5.0Å range: probe atom residue distance (Å) B Occ A:F2806 b:31.9 occ:0.82 F08 A:U1H2806 0.0 31.9 0.8 C07 A:U1H2806 1.4 28.2 0.8 F09 A:U1H2806 2.2 30.0 0.8 F10 A:U1H2806 2.2 30.4 0.8 C06 A:U1H2806 2.4 18.9 0.8 O A:HOH3306 3.1 41.9 1.0 C11 A:U1H2806 3.1 23.0 0.8 C05 A:U1H2806 3.3 19.1 0.8 OD2 A:ASP119 3.5 36.1 1.0 O A:HOH3084 3.8 42.3 1.0 C2 A:DMS2802 4.0 24.8 0.8 C1 A:DMS2802 4.1 17.6 0.8 OG A:SER115 4.2 31.5 0.4 C12 A:U1H2806 4.4 22.1 0.8 O A:HOH2987 4.5 36.0 1.0 C04 A:U1H2806 4.5 17.3 0.8 OD2 A:ASP81 4.5 26.0 1.0 CB A:SER115 4.6 25.8 0.6 CG A:ASP119 4.6 35.5 1.0 CB A:SER115 4.6 25.8 0.4 S A:DMS2802 4.7 18.6 0.8 O A:SER115 4.7 20.2 1.0 C03 A:U1H2806 4.9 18.6 0.8 OG A:SER83 4.9 20.4 0.5

Fluorine binding site 2 out of 3 in the Endothiapepsin in Complex with Ligand TL00150 in 10% Dmso at 100K


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Endothiapepsin in Complex with Ligand TL00150 in 10% Dmso at 100K within 5.0Å range: probe atom residue distance (Å) B Occ A:F2806 b:30.0 occ:0.82 F09 A:U1H2806 0.0 30.0 0.8 C07 A:U1H2806 1.4 28.2 0.8 F08 A:U1H2806 2.2 31.9 0.8 F10 A:U1H2806 2.2 30.4 0.8 C06 A:U1H2806 2.4 18.9 0.8 OG A:SER115 2.6 31.5 0.4 C11 A:U1H2806 2.8 23.0 0.8 CB A:SER115 3.4 25.8 0.6 CE1 A:PHE116 3.4 15.7 1.0 CD1 A:PHE116 3.5 15.1 1.0 CB A:SER115 3.5 25.8 0.4 C05 A:U1H2806 3.6 19.1 0.8 O A:SER115 3.7 20.2 1.0 C A:SER115 3.7 20.4 1.0 OG A:SER83 3.7 20.4 0.5 N A:PHE116 3.9 17.1 1.0 CZ A:PHE116 4.0 15.0 1.0 CG A:PHE116 4.0 17.3 1.0 C12 A:U1H2806 4.1 22.1 0.8 CA A:SER115 4.2 21.1 0.6 OD2 A:ASP119 4.2 36.1 1.0 CA A:SER115 4.2 21.2 0.4 CA A:PHE116 4.3 17.8 1.0 CB A:SER83 4.3 22.4 0.5 OG A:SER83 4.3 21.6 0.5 CB A:SER83 4.4 22.3 0.5 CE2 A:PHE116 4.4 15.3 1.0 OG A:SER115 4.5 22.2 0.6 CD2 A:PHE116 4.5 16.5 1.0 OD2 A:ASP81 4.5 26.0 1.0 O A:HOH2987 4.7 36.0 1.0 C04 A:U1H2806 4.7 17.3 0.8 CB A:PHE116 4.8 17.7 1.0 C03 A:U1H2806 4.9 18.6 0.8

Fluorine binding site 3 out of 3 in the Endothiapepsin in Complex with Ligand TL00150 in 10% Dmso at 100K


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Endothiapepsin in Complex with Ligand TL00150 in 10% Dmso at 100K within 5.0Å range: probe atom residue distance (Å) B Occ A:F2806 b:30.4 occ:0.82 F10 A:U1H2806 0.0 30.4 0.8 C07 A:U1H2806 1.4 28.2 0.8 F09 A:U1H2806 2.2 30.0 0.8 F08 A:U1H2806 2.2 31.9 0.8 C06 A:U1H2806 2.3 18.9 0.8 C05 A:U1H2806 2.7 19.1 0.8 OD2 A:ASP119 2.9 36.1 1.0 C11 A:U1H2806 3.6 23.0 0.8 CD1 A:ILE122 3.6 16.3 1.0 CE1 A:PHE116 3.8 15.7 1.0 CD1 A:PHE116 3.8 15.1 1.0 CG A:ASP119 4.0 35.5 1.0 C04 A:U1H2806 4.1 17.3 0.8 O A:SER115 4.4 20.2 1.0 CB A:ASP119 4.4 21.0 1.0 O A:HOH3084 4.6 42.3 1.0 C12 A:U1H2806 4.7 22.1 0.8 OG A:SER115 4.8 31.5 0.4 O A:HOH3057 4.8 16.1 1.0 O A:HOH3306 4.8 41.9 1.0 CZ A:PHE116 4.8 15.0 1.0 CG1 A:ILE122 4.9 13.5 1.0 CG A:PHE116 4.9 17.3 1.0 C A:SER115 4.9 20.4 1.0 C03 A:U1H2806 4.9 18.6 0.8 CA A:PHE116 4.9 17.8 1.0 CG2 A:ILE122 4.9 13.7 1.0 OD1 A:ASP119 5.0 33.9 1.0 CB A:ILE122 5.0 12.3 1.0

C.Y.Huang, S.Aumonier, S.Engilberge, D.Eris, K.M.L.Smith, F.Leonarski, J.A.Wojdyla, J.H.Beale, D.Buntschu, A.Pauluhn, M.E.Sharpe, A.Metz, V.Olieric, M.Wang. Probing Ligand Binding of Endothiapepsin By `Temperature-Resolved' Macromolecular Crystallography. Acta Crystallogr D Struct V. 78 964 2022BIOL.
ISSN: ISSN 2059-7983
PubMed: 35916221
DOI: 10.1107/S205979832200612X