Fluorine in PDB 3pcw: 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: 3pcw 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)	10.00 / 1.25
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.320, 73.060, 52.520, 90.00, 109.51, 90.00
R / Rfree (%)	n/a / 15

The binding sites of Fluorine atom in the Endothiapepsin in Complex with A Fragment (pdb code 3pcw). 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 A Fragment, PDB code: 3pcw:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 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:34.8 occ:1.00 F11 A:FBF2001 0.0 34.8 1.0 C10 A:FBF2001 1.3 24.8 1.0 F12 A:FBF2001 2.2 43.9 1.0 F13 A:FBF2001 2.2 32.7 1.0 C3 A:FBF2001 2.3 20.4 1.0 C2 A:FBF2001 2.7 19.9 1.0 C4 A:FBF2001 3.6 21.0 1.0 C1 A:FBF2001 4.1 18.2 1.0 CA A:GLY80 4.5 48.1 1.0 CG2 A:ILE300 4.6 20.0 1.0 C5 A:FBF2001 4.7 16.5 1.0 C6 A:FBF2001 4.9 13.3 1.0 N A:GLY80 5.0 38.6 1.0

Fluorine binding site 2 out of 3 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 2 of Endothiapepsin in Complex with A Fragment within 5.0Å range: probe atom residue distance (Å) B Occ A:F2001 b:43.9 occ:1.00 F12 A:FBF2001 0.0 43.9 1.0 C10 A:FBF2001 1.4 24.8 1.0 F13 A:FBF2001 2.2 32.7 1.0 F11 A:FBF2001 2.2 34.8 1.0 C3 A:FBF2001 2.4 20.4 1.0 C4 A:FBF2001 3.0 21.0 1.0 C2 A:FBF2001 3.4 19.9 1.0 CZ A:PHE194 3.9 15.4 1.0 C5 A:FBF2001 4.3 16.5 1.0 CG2 A:ILE302 4.3 18.3 1.0 CE1 A:PHE194 4.4 14.5 1.0 C1 A:FBF2001 4.6 18.2 1.0 CE2 A:PHE194 4.8 12.5 1.0 C6 A:FBF2001 4.9 13.3 1.0

Fluorine binding site 3 out of 3 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 3 of Endothiapepsin in Complex with A Fragment within 5.0Å range: probe atom residue distance (Å) B Occ A:F2001 b:32.7 occ:1.00 F13 A:FBF2001 0.0 32.7 1.0 C10 A:FBF2001 1.3 24.8 1.0 F12 A:FBF2001 2.2 43.9 1.0 F11 A:FBF2001 2.2 34.8 1.0 C3 A:FBF2001 2.4 20.4 1.0 C4 A:FBF2001 2.9 21.0 1.0 CG2 A:ILE300 3.3 20.0 1.0 C2 A:FBF2001 3.6 19.9 1.0 CG2 A:ILE302 3.6 18.3 1.0 CD1 A:ILE304 3.8 11.9 1.0 C5 A:FBF2001 4.2 16.5 1.0 CG1 A:ILE304 4.6 9.3 1.0 C1 A:FBF2001 4.7 18.2 1.0 O A:ILE300 4.7 23.4 1.0 CB A:ILE300 4.8 18.5 1.0 C6 A:FBF2001 5.0 13.3 1.0 CB A:ILE302 5.0 16.0 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