Fluorine in PDB 2jjj: 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: 2jjj 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 / 1.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.690, 74.340, 42.530, 90.00, 97.49, 90.00
R / Rfree (%)	11.2 / 13.6

The binding sites of Fluorine atom in the Endothiapepsin in Complex with A Gem-Diol Inhibitor. (pdb code 2jjj). 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: 2jjj:
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:9.8 occ:1.00 F1 A:0QS331 0.0 9.8 1.0 CM1 A:0QS331 1.3 6.7 1.0 F2 A:0QS331 2.1 8.7 1.0 C6 A:0QS331 2.3 7.6 1.0 HD21 A:0QS331 2.3 22.6 1.0 CH A:0QS331 2.4 5.8 1.0 N1 A:0QS331 2.7 6.1 1.0 O2 A:0QS331 2.7 12.3 1.0 CA2 A:0QS331 2.9 5.7 1.0 OH2 A:0QS331 2.9 6.7 1.0 CD21 A:0QS331 2.9 18.8 1.0 C5 A:0QS331 3.1 6.8 1.0 O1 A:0QS331 3.4 9.2 1.0 N2' A:0QS331 3.4 11.3 1.0 OH1 A:0QS331 3.5 6.2 1.0 HG1 A:THR222 3.5 9.3 1.0 OD2 A:ASP219 3.5 6.8 1.0 O A:HOH2518 3.5 54.9 1.0 NE2 A:0QS331 3.6 22.5 1.0 H A:GLY80 3.6 11.1 1.0 OG1 A:THR222 3.7 6.2 1.0 CG1 A:0QS331 3.9 15.0 1.0 HA1 A:0QS331 4.0 11.2 1.0 CA1 A:0QS331 4.1 9.3 1.0 HA3 A:GLY80 4.1 12.8 1.0 HD11 A:ILE304 4.2 13.5 1.0 N A:GLY80 4.3 9.3 1.0 CB2 A:0QS331 4.4 6.4 1.0 CB1 A:0QS331 4.5 16.9 1.0 HA3 A:GLY37 4.6 5.1 1.0 HB3 A:TYR79 4.6 6.3 1.0 CE11 A:0QS331 4.6 21.1 1.0 HD1 A:TYR79 4.7 6.0 1.0 C2' A:0QS331 4.7 16.9 1.0 CA A:GLY80 4.7 10.7 1.0 CG A:ASP219 4.7 4.6 1.0 HD12 A:ILE304 4.7 13.5 1.0 ND1 A:0QS331 4.8 15.8 1.0 CD1 A:ILE304 4.9 9.0 1.0 HD12 A:ILE217 4.9 10.6 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:8.7 occ:1.00 F2 A:0QS331 0.0 8.7 1.0 CM1 A:0QS331 1.3 6.7 1.0 F1 A:0QS331 2.1 9.8 1.0 C6 A:0QS331 2.3 7.6 1.0 CH A:0QS331 2.3 5.8 1.0 N2' A:0QS331 2.5 11.3 1.0 OH2 A:0QS331 2.6 6.7 1.0 HA3 A:GLY37 2.7 5.1 1.0 OH1 A:0QS331 2.8 6.2 1.0 OD2 A:ASP219 3.0 6.8 1.0 O A:GLY37 3.1 5.5 1.0 O2 A:0QS331 3.4 12.3 1.0 CA A:GLY37 3.5 4.2 1.0 C A:GLY37 3.6 3.9 1.0 CA2 A:0QS331 3.7 5.7 1.0 HE1 A:PHE194 3.8 8.2 1.0 HA2 A:GLY37 3.8 5.1 1.0 CG A:ASP219 3.9 4.6 1.0 C2' A:0QS331 4.0 16.9 1.0 HD12 A:ILE217 4.0 10.6 1.0 O A:HOH2518 4.1 54.9 1.0 HD21 A:0QS331 4.1 22.6 1.0 N1 A:0QS331 4.2 6.1 1.0 HG1 A:THR222 4.2 9.3 1.0 OD1 A:ASP219 4.2 5.3 1.0 HD13 A:ILE217 4.3 10.6 1.0 CE1 A:PHE194 4.5 6.8 1.0 HB3 A:SER38 4.6 4.9 1.0 CD1 A:ILE217 4.6 7.0 1.0 OD1 A:ASP35 4.6 4.5 1.0 C1' A:0QS331 4.6 21.7 1.0 N A:GLY37 4.7 3.3 1.0 N A:SER38 4.7 3.3 1.0 H A:GLY37 4.7 3.9 1.0 OG1 A:THR222 4.7 6.2 1.0 HD11 A:ILE217 4.8 10.6 1.0 CD21 A:0QS331 4.8 18.8 1.0 HD1 A:TYR79 4.9 6.0 1.0 CB2 A:0QS331 4.9 6.4 1.0 HD11 A:ILE304 4.9 13.5 1.0 OD2 A:ASP35 4.9 4.9 1.0 HB2 A:ASP219 4.9 4.6 1.0 C5 A:0QS331 5.0 6.8 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