Fluorine in PDB 7qm5: Endothiapepsin in Complex with Compound TL00150 in 10% Dmso at 298 K

All present enzymatic activity of Endothiapepsin in Complex with Compound TL00150 in 10% Dmso at 298 K:
3.4.23.22;

The structure of Endothiapepsin in Complex with Compound TL00150 in 10% Dmso at 298 K, PDB code: 7qm5 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)	35.27 / 1.79
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.911, 74.044, 53.361, 90, 109.64, 90
R / Rfree (%)	14.7 / 17.2

The binding sites of Fluorine atom in the Endothiapepsin in Complex with Compound TL00150 in 10% Dmso at 298 K (pdb code 7qm5). 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 10% Dmso at 298 K, PDB code: 7qm5:
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 10% 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 10% Dmso at 298 K within 5.0Å range: probe atom residue distance (Å) B Occ A:F2601 b:67.0 occ:0.77 F08 A:U1H2601 0.0 67.0 0.8 C07 A:U1H2601 1.4 67.2 0.8 F10 A:U1H2601 2.2 66.1 0.8 F09 A:U1H2601 2.2 59.4 0.8 C06 A:U1H2601 2.4 55.5 0.8 C05 A:U1H2601 3.0 58.6 0.8 CG2 A:ILE302 3.2 35.7 1.0 C11 A:U1H2601 3.4 57.0 0.8 CD1 A:ILE304 3.5 28.7 1.0 CG2 A:ILE300 3.8 45.1 1.0 C1 A:DMS2603 4.0 64.3 0.8 CG1 A:ILE304 4.1 20.5 1.0 C04 A:U1H2601 4.3 47.4 0.8 C12 A:U1H2601 4.6 54.2 0.8 CB A:ILE302 4.6 30.3 1.0 CD1 A:ILE217 4.7 25.3 1.0 C03 A:U1H2601 4.9 44.1 0.8

Fluorine binding site 2 out of 3 in the Endothiapepsin in Complex with Compound TL00150 in 10% 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 10% Dmso at 298 K within 5.0Å range: probe atom residue distance (Å) B Occ A:F2601 b:59.4 occ:0.77 F09 A:U1H2601 0.0 59.4 0.8 C07 A:U1H2601 1.4 67.2 0.8 F10 A:U1H2601 2.2 66.1 0.8 F08 A:U1H2601 2.2 67.0 0.8 C06 A:U1H2601 2.4 55.5 0.8 C11 A:U1H2601 2.7 57.0 0.8 C1 A:DMS2603 3.0 64.3 0.8 CA A:GLY80 3.4 93.6 1.0 C05 A:U1H2601 3.6 58.6 0.8 CG2 A:ILE300 3.9 45.1 1.0 C12 A:U1H2601 4.1 54.2 0.8 N A:GLY80 4.2 87.3 1.0 S A:DMS2603 4.4 81.3 0.8 C A:GLY80 4.5 103.9 1.0 O A:GLY80 4.6 93.3 1.0 CD1 A:ILE304 4.7 28.7 1.0 C04 A:U1H2601 4.8 47.4 0.8 C03 A:U1H2601 4.9 44.1 0.8 CG2 A:ILE302 5.0 35.7 1.0

Fluorine binding site 3 out of 3 in the Endothiapepsin in Complex with Compound TL00150 in 10% 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 10% Dmso at 298 K within 5.0Å range: probe atom residue distance (Å) B Occ A:F2601 b:66.1 occ:0.77 F10 A:U1H2601 0.0 66.1 0.8 C07 A:U1H2601 1.4 67.2 0.8 F09 A:U1H2601 2.2 59.4 0.8 F08 A:U1H2601 2.2 67.0 0.8 C06 A:U1H2601 2.4 55.5 0.8 C05 A:U1H2601 2.9 58.6 0.8 C11 A:U1H2601 3.5 57.0 0.8 C1 A:DMS2604 3.7 64.4 0.9 C04 A:U1H2601 4.2 47.4 0.8 CZ A:PHE194 4.5 31.9 1.0 CG2 A:ILE302 4.5 35.7 1.0 C12 A:U1H2601 4.6 54.2 0.8 C03 A:U1H2601 4.9 44.1 0.8 CA A:GLY80 4.9 93.6 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