Fluorine in PDB 7qm4: Endothiapepsin in Complex with Compound TL00150 in 8% Dmso at 298 K

All present enzymatic activity of Endothiapepsin in Complex with Compound TL00150 in 8% Dmso at 298 K:
3.4.23.22;

The structure of Endothiapepsin in Complex with Compound TL00150 in 8% Dmso at 298 K, PDB code: 7qm4 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)	37.39 / 1.79
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.954, 74.071, 53.319, 90, 109.49, 90
R / Rfree (%)	16.4 / 18.8

The binding sites of Fluorine atom in the Endothiapepsin in Complex with Compound TL00150 in 8% Dmso at 298 K (pdb code 7qm4). 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 Compound TL00150 in 8% Dmso at 298 K, PDB code: 7qm4:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Endothiapepsin in Complex with Compound TL00150 in 8% Dmso at 298 K


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 Compound TL00150 in 8% Dmso at 298 K within 5.0Å range: probe atom residue distance (Å) B Occ A:F2601 b:67.3 occ:0.82 F08 A:U1H2601 0.0 67.3 0.8 C07 A:U1H2601 1.4 70.8 0.8 F09 A:U1H2601 2.2 64.6 0.8 F10 A:U1H2601 2.2 73.8 0.8 C06 A:U1H2601 2.4 62.9 0.8 C05 A:U1H2601 2.9 59.2 0.8 CG2 A:ILE302 3.2 42.6 1.0 C11 A:U1H2601 3.5 65.3 0.8 CD1 A:ILE304 3.9 32.2 1.0 C04 A:U1H2601 4.2 51.3 0.8 CG2 A:ILE300 4.2 46.2 1.0 C1 A:DMS2603 4.3 67.6 0.8 CG1 A:ILE304 4.5 24.3 1.0 C12 A:U1H2601 4.6 60.4 0.8 CB A:ILE302 4.6 32.1 1.0 CD1 A:ILE217 4.7 31.2 1.0 CZ A:PHE194 4.9 34.1 1.0 C03 A:U1H2601 4.9 47.3 0.8

Fluorine binding site 2 out of 3 in the Endothiapepsin in Complex with Compound TL00150 in 8% Dmso at 298 K


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 Compound TL00150 in 8% Dmso at 298 K within 5.0Å range: probe atom residue distance (Å) B Occ A:F2601 b:64.6 occ:0.82 F09 A:U1H2601 0.0 64.6 0.8 C07 A:U1H2601 1.4 70.8 0.8 F10 A:U1H2601 2.2 73.8 0.8 F08 A:U1H2601 2.2 67.3 0.8 C06 A:U1H2601 2.4 62.9 0.8 C11 A:U1H2601 2.7 65.3 0.8 C1 A:DMS2603 3.1 67.6 0.8 CA A:GLY80 3.2 100.1 1.0 C05 A:U1H2601 3.7 59.2 0.8 CG2 A:ILE300 4.0 46.2 1.0 N A:GLY80 4.0 93.7 1.0 C12 A:U1H2601 4.1 60.4 0.8 C A:GLY80 4.3 110.9 1.0 O A:GLY80 4.4 102.2 1.0 S A:DMS2603 4.6 74.1 0.8 CD1 A:ILE304 4.6 32.2 1.0 C04 A:U1H2601 4.8 51.3 0.8 CG2 A:ILE302 4.9 42.6 1.0 C03 A:U1H2601 4.9 47.3 0.8

Fluorine binding site 3 out of 3 in the Endothiapepsin in Complex with Compound TL00150 in 8% Dmso at 298 K


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 Compound TL00150 in 8% Dmso at 298 K within 5.0Å range: probe atom residue distance (Å) B Occ A:F2601 b:73.8 occ:0.82 F10 A:U1H2601 0.0 73.8 0.8 C07 A:U1H2601 1.4 70.8 0.8 F09 A:U1H2601 2.2 64.6 0.8 F08 A:U1H2601 2.2 67.3 0.8 C06 A:U1H2601 2.4 62.9 0.8 C05 A:U1H2601 3.0 59.2 0.8 C11 A:U1H2601 3.4 65.3 0.8 C1 A:DMS2604 3.7 66.2 0.9 C04 A:U1H2601 4.3 51.3 0.8 CZ A:PHE194 4.5 34.1 1.0 CA A:GLY80 4.5 100.1 1.0 C12 A:U1H2601 4.6 60.4 0.8 N A:GLY80 4.8 93.7 1.0 CG2 A:ILE302 4.9 42.6 1.0 C03 A:U1H2601 4.9 47.3 0.8

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