Fluorine in PDB 3pmu: Endothiapepsin in Complex with A Fragment

All present enzymatic activity of Endothiapepsin in Complex with A Fragment:
3.4.23.22;

The structure of Endothiapepsin in Complex with A Fragment, PDB code: 3pmu was solved by H.Koester, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.70 / 1.43
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.190, 73.740, 52.480, 90.00, 109.32, 90.00
R / Rfree (%)	16.5 / 18.9

The binding sites of Fluorine atom in the Endothiapepsin in Complex with A Fragment (pdb code 3pmu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Endothiapepsin in Complex with A Fragment, PDB code: 3pmu:

Fluorine binding site 1 out of 1 in the Endothiapepsin in Complex with A Fragment


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 A Fragment within 5.0Å range: probe atom residue distance (Å) B Occ A:F2001 b:36.7 occ:1.00 F12 A:F7L2001 0.0 36.7 1.0 C11 A:F7L2001 1.3 32.0 1.0 C6 A:F7L2001 2.4 31.0 1.0 C10 A:F7L2001 2.4 34.1 1.0 C5 A:F7L2001 2.8 33.4 1.0 O A:GLY80 3.0 29.5 1.0 C A:GLY80 3.2 29.2 1.0 O4 A:F7L2001 3.3 34.1 1.0 CA A:GLY80 3.5 29.4 1.0 C7 A:F7L2001 3.7 33.9 1.0 C9 A:F7L2001 3.7 35.2 1.0 CG2 A:ILE300 3.8 23.6 1.0 N A:ASP81 3.9 23.6 1.0 CG1 A:ILE300 4.1 25.5 1.0 C8 A:F7L2001 4.2 33.6 1.0 CD1 A:ILE300 4.3 23.7 1.0 C3 A:F7L2001 4.4 32.0 1.0 CA A:ASP81 4.5 26.1 1.0 CB A:ILE300 4.5 24.8 1.0 N A:GLY80 4.7 22.1 1.0 CD1 A:ILE304 4.7 14.6 1.0 O1 A:F7L2001 4.8 36.3 1.0

H.Koster, T.Craan, S.Brass, C.Herhaus, M.Zentgraf, L.Neumann, A.Heine, G.Klebe. A Small Nonrule of 3 Compatible Fragment Library Provides High Hit Rate of Endothiapepsin Crystal Structures with Various Fragment Chemotypes. J.Med.Chem. V. 54 7784 2011.
ISSN: ISSN 0022-2623
PubMed: 21972967
DOI: 10.1021/JM200642W