Fluorine in PDB 2jji: Endothiapepsin in Complex with A Gem-Diol Inhibitor.

All present enzymatic activity of Endothiapepsin in Complex with A Gem-Diol Inhibitor.:
3.4.23.22;

The structure of Endothiapepsin in Complex with A Gem-Diol Inhibitor., PDB code: 2jji was solved by L.Coates, H.-F.Tuan, S.J.Tomanicek, A.Kovalevsky, M.Mustyakimov, P.Erskine, J.Cooper, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.57
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	43.030, 75.720, 42.970, 90.00, 97.02, 90.00
R / Rfree (%)	15.7 / 19.6

The binding sites of Fluorine atom in the Endothiapepsin in Complex with A Gem-Diol Inhibitor. (pdb code 2jji). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Endothiapepsin in Complex with A Gem-Diol Inhibitor., PDB code: 2jji:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Endothiapepsin in Complex with A Gem-Diol Inhibitor.


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 Gem-Diol Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:F331 b:18.6 occ:1.00 F1 A:0QS331 0.0 18.6 1.0 CM1 A:0QS331 1.3 19.2 1.0 F2 A:0QS331 2.1 18.6 1.0 CH A:0QS331 2.3 17.9 1.0 C6 A:0QS331 2.4 20.5 1.0 N1 A:0QS331 2.8 17.8 1.0 O2 A:0QS331 2.8 21.0 1.0 OH2 A:0QS331 2.9 12.8 1.0 CA2 A:0QS331 2.9 16.4 1.0 CD21 A:0QS331 3.0 55.4 1.0 C5 A:0QS331 3.1 22.2 1.0 O1 A:0QS331 3.3 23.7 1.0 N2' A:0QS331 3.4 22.6 1.0 OD2 A:ASP219 3.4 12.7 1.0 OH1 A:0QS331 3.5 15.8 1.0 NE2 A:0QS331 3.7 57.8 1.0 OG1 A:THR222 3.8 13.7 1.0 CG1 A:0QS331 4.0 41.9 1.0 CA1 A:0QS331 4.1 19.9 1.0 O A:HOH2262 4.1 59.3 1.0 O A:HOH2264 4.2 52.6 1.0 CB2 A:0QS331 4.3 15.6 1.0 CB1 A:0QS331 4.6 27.7 1.0 CG A:ASP219 4.6 11.2 1.0 C2' A:0QS331 4.7 28.6 1.0 N A:GLY80 4.7 16.3 1.0 CE11 A:0QS331 4.9 53.3 1.0 CD1 A:ILE304 5.0 20.3 1.0

Fluorine binding site 2 out of 2 in the Endothiapepsin in Complex with A Gem-Diol Inhibitor.


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 Gem-Diol Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:F331 b:18.6 occ:1.00 F2 A:0QS331 0.0 18.6 1.0 CM1 A:0QS331 1.3 19.2 1.0 F1 A:0QS331 2.1 18.6 1.0 CH A:0QS331 2.3 17.9 1.0 C6 A:0QS331 2.3 20.5 1.0 OH2 A:0QS331 2.5 12.8 1.0 N2' A:0QS331 2.5 22.6 1.0 OH1 A:0QS331 2.7 15.8 1.0 OD2 A:ASP219 2.9 12.7 1.0 O A:GLY37 3.1 11.6 1.0 CA A:GLY37 3.4 9.5 1.0 O2 A:0QS331 3.5 21.0 1.0 C A:GLY37 3.6 9.6 1.0 CA2 A:0QS331 3.7 16.4 1.0 CG A:ASP219 3.8 11.2 1.0 C2' A:0QS331 4.0 28.6 1.0 N1 A:0QS331 4.2 17.8 1.0 O A:HOH2262 4.2 59.3 1.0 OD1 A:ASP219 4.2 12.4 1.0 OD1 A:ASP35 4.5 11.1 1.0 N A:GLY37 4.6 9.8 1.0 CD1 A:ILE217 4.6 17.4 1.0 CE1 A:PHE194 4.6 16.6 1.0 CB2 A:0QS331 4.7 15.6 1.0 OG1 A:THR222 4.7 13.7 1.0 N A:SER38 4.8 7.7 1.0 C1' A:0QS331 4.8 34.6 1.0 OD2 A:ASP35 4.9 11.4 1.0 C5 A:0QS331 4.9 22.2 1.0 CD21 A:0QS331 5.0 55.4 1.0 CB A:ASP219 5.0 8.8 1.0

L.Coates, H.-F.Tuan, S.J.Tomanicek, A.Kovalevsky, M.Mustyakimov, P.Erskine, J.Cooper. The Catalytic Mechanism of An Aspartic Proteinase Explored with Neutron and X-Ray Diffraction J.Am.Chem.Soc. V. 130 7235 2008.
ISSN: ISSN 0002-7863
PubMed: 18479128
DOI: 10.1021/JA801269X