Fluorine in PDB 8c6q: Fragment Screening Hit II Bound to Endothiapepsin

All present enzymatic activity of Fragment Screening Hit II Bound to Endothiapepsin:
3.4.23.22;

The structure of Fragment Screening Hit II Bound to Endothiapepsin, PDB code: 8c6q was solved by J.N.Wiese, M.Buehrmann, M.P.Mueller, D.Rauh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.21 / 1.25
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.4, 73.33, 52.99, 90, 109.94, 90
R / Rfree (%)	12.5 / 14.7

The binding sites of Fluorine atom in the Fragment Screening Hit II Bound to Endothiapepsin (pdb code 8c6q). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Fragment Screening Hit II Bound to Endothiapepsin, PDB code: 8c6q:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Fragment Screening Hit II Bound to Endothiapepsin


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Fragment Screening Hit II Bound to Endothiapepsin within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:55.6 occ:1.00 F06 A:TU5402 0.0 55.6 1.0 C05 A:TU5402 1.4 47.2 1.0 F08 A:TU5402 2.2 50.3 1.0 F07 A:TU5402 2.2 62.6 1.0 C04 A:TU5402 2.4 39.0 1.0 C09 A:TU5402 2.7 35.4 1.0 O A:ILE300 3.7 30.7 1.0 C03 A:TU5402 3.7 36.8 1.0 CG2 A:ILE300 3.8 31.4 1.0 CG2 A:ILE302 4.0 25.2 1.0 C10 A:TU5402 4.1 28.4 1.0 C A:ILE300 4.7 29.1 1.0 C02 A:TU5402 4.8 30.1 1.0 CB A:ILE302 4.9 23.5 1.0 C16 A:TU5402 4.9 49.6 1.0 C17 A:TU5402 5.0 35.0 1.0 N11 A:TU5402 5.0 30.2 1.0

Fluorine binding site 2 out of 3 in the Fragment Screening Hit II Bound to Endothiapepsin


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Fragment Screening Hit II Bound to Endothiapepsin within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:62.6 occ:1.00 F07 A:TU5402 0.0 62.6 1.0 C05 A:TU5402 1.4 47.2 1.0 F08 A:TU5402 2.2 50.3 1.0 F06 A:TU5402 2.2 55.6 1.0 C04 A:TU5402 2.4 39.0 1.0 C03 A:TU5402 3.1 36.8 1.0 C09 A:TU5402 3.3 35.4 1.0 CZ A:PHE194 4.3 18.5 1.0 C02 A:TU5402 4.3 30.1 1.0 O A:HOH951 4.4 33.8 1.0 C10 A:TU5402 4.5 28.4 1.0 CE2 A:PHE194 4.9 18.6 1.0 C17 A:TU5402 5.0 35.0 1.0

Fluorine binding site 3 out of 3 in the Fragment Screening Hit II Bound to Endothiapepsin


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Fragment Screening Hit II Bound to Endothiapepsin within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:50.3 occ:1.00 F08 A:TU5402 0.0 50.3 1.0 C05 A:TU5402 1.4 47.2 1.0 F06 A:TU5402 2.2 55.6 1.0 F07 A:TU5402 2.2 62.6 1.0 C04 A:TU5402 2.4 39.0 1.0 C03 A:TU5402 2.9 36.8 1.0 CG2 A:ILE302 3.5 25.2 1.0 C09 A:TU5402 3.6 35.4 1.0 CZ A:PHE194 3.6 18.5 1.0 CE2 A:PHE194 3.6 18.6 1.0 C02 A:TU5402 4.2 30.1 1.0 CB A:ILE302 4.3 23.5 1.0 CD1 A:ILE302 4.4 27.5 1.0 C10 A:TU5402 4.7 28.4 1.0 CE1 A:PHE194 4.7 16.9 1.0 CD2 A:PHE194 4.8 17.8 1.0 CG1 A:ILE302 4.9 26.0 1.0 C17 A:TU5402 5.0 35.0 1.0

M.Buhrmann, S.Kallepu, J.D.Warmuth, J.N.Wiese, C.Ehrt, H.Vatheuer, W.Hiller, C.Seitz, L.Levy, P.Czodrowski, S.Sievers, M.P.Muller, D.Rauh. Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of An Sp 3 -Enriched Fragment Library. J.Med.Chem. V. 66 6297 2023.
ISSN: ISSN 0022-2623
PubMed: 37130057
DOI: 10.1021/ACS.JMEDCHEM.3C00187