Fluorine in PDB 5a09: Crystal Structure of Human Neutrophil Elastase in Complex with A Dihydropyrimidone Inhibitor

All present enzymatic activity of Crystal Structure of Human Neutrophil Elastase in Complex with A Dihydropyrimidone Inhibitor:
3.4.21.37;

The structure of Crystal Structure of Human Neutrophil Elastase in Complex with A Dihydropyrimidone Inhibitor, PDB code: 5a09 was solved by F.Vonnussbaum, V.M.-J.Li, S.Allerheiligen, S.Anlauf, L.Baerfacker, M.Bechem, M.Delbeck, M.F.Fitzgerald, M.Gerisch, H.Gielen-Haertwig, H.Haning, D.Karthaus, D.Lang, K.Lustig, D.Meibom, J.Mittendorf, U.Rosentreter, M.Schaefer, S.Schaefer, J.Schamberger, L.A.Telan, A.Tersteegen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	63.25 / 1.81
Space group	P 63
Cell size a, b, c (Å), α, β, γ (°)	72.770, 72.770, 69.626, 90.00, 90.00, 120.00
R / Rfree (%)	18.2 / 23.9

The binding sites of Fluorine atom in the Crystal Structure of Human Neutrophil Elastase in Complex with A Dihydropyrimidone Inhibitor (pdb code 5a09). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Human Neutrophil Elastase in Complex with A Dihydropyrimidone Inhibitor, PDB code: 5a09:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Human Neutrophil Elastase in Complex with A Dihydropyrimidone Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Neutrophil Elastase in Complex with A Dihydropyrimidone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1244 b:18.9 occ:1.00 F25 A:JJD1244 0.0 18.9 1.0 C24 A:JJD1244 1.3 18.1 1.0 F27 A:JJD1244 2.2 17.0 1.0 F26 A:JJD1244 2.2 17.9 1.0 C20 A:JJD1244 2.3 16.9 1.0 C21 A:JJD1244 2.7 15.9 1.0 N A:SER195 3.2 16.8 1.0 C19 A:JJD1244 3.5 18.0 1.0 C A:ASP194 3.5 16.5 1.0 CG2 A:VAL190 3.5 16.6 1.0 CB A:ALA213 3.5 15.9 1.0 O A:CYS191 3.6 17.4 1.0 CA A:SER195 3.7 17.2 1.0 CB A:ASP194 3.7 15.9 1.0 O A:ASP194 3.9 16.3 1.0 CB A:VAL190 3.9 16.6 1.0 OG A:SER195 4.0 19.2 1.0 CA A:ASP194 4.1 16.5 1.0 C22 A:JJD1244 4.1 16.0 1.0 C A:CYS191 4.4 17.4 1.0 N A:CYS191 4.4 16.8 1.0 C A:ALA213 4.4 16.2 1.0 CB A:SER195 4.5 17.7 1.0 N A:ASP194 4.5 17.3 1.0 CA A:ALA213 4.5 15.8 1.0 C18 A:JJD1244 4.6 16.8 1.0 O A:ALA213 4.7 15.5 1.0 N A:SER214 4.8 14.8 1.0 C A:VAL190 4.8 16.5 1.0 C23 A:JJD1244 4.9 18.5 1.0 CG1 A:VAL190 4.9 15.7 1.0 CA A:CYS191 4.9 17.3 1.0 C A:SER195 4.9 17.8 1.0 CG A:ASP194 5.0 16.5 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Human Neutrophil Elastase in Complex with A Dihydropyrimidone Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human Neutrophil Elastase in Complex with A Dihydropyrimidone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1244 b:17.9 occ:1.00 F26 A:JJD1244 0.0 17.9 1.0 C24 A:JJD1244 1.3 18.1 1.0 F27 A:JJD1244 2.2 17.0 1.0 F25 A:JJD1244 2.2 18.9 1.0 C20 A:JJD1244 2.3 16.9 1.0 C19 A:JJD1244 3.1 18.0 1.0 C21 A:JJD1244 3.1 15.9 1.0 N A:PHE215 3.2 14.7 1.0 CG2 A:VAL190 3.4 16.6 1.0 CA A:PHE215 3.5 16.2 1.0 C A:SER214 3.5 15.8 1.0 C A:PHE215 3.6 16.1 1.0 N A:SER214 3.7 14.8 1.0 CG1 A:VAL216 3.8 16.8 1.0 O A:PHE215 3.9 16.4 1.0 O A:SER214 3.9 15.8 1.0 CB A:ALA213 4.0 15.9 1.0 C A:ALA213 4.0 16.2 1.0 N A:VAL216 4.1 16.3 1.0 CA A:SER214 4.2 15.4 1.0 C18 A:JJD1244 4.3 16.8 1.0 O A:ALA227 4.3 16.1 1.0 CA A:ALA213 4.3 15.8 1.0 C22 A:JJD1244 4.3 16.0 1.0 CB A:VAL190 4.5 16.6 1.0 O A:ALA213 4.6 15.5 1.0 C23 A:JJD1244 4.8 18.5 1.0 CB A:VAL216 4.9 16.9 1.0 CA A:VAL216 4.9 16.5 1.0 CB A:PHE215 5.0 16.4 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Human Neutrophil Elastase in Complex with A Dihydropyrimidone Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Human Neutrophil Elastase in Complex with A Dihydropyrimidone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1244 b:17.0 occ:1.00 F27 A:JJD1244 0.0 17.0 1.0 C24 A:JJD1244 1.3 18.1 1.0 F25 A:JJD1244 2.2 18.9 1.0 F26 A:JJD1244 2.2 17.9 1.0 C20 A:JJD1244 2.3 16.9 1.0 C19 A:JJD1244 2.7 18.0 1.0 C A:ALA213 3.2 16.2 1.0 O A:SER214 3.2 15.8 1.0 O A:ALA213 3.2 15.5 1.0 C A:SER214 3.2 15.8 1.0 OG A:SER195 3.3 19.2 1.0 N A:SER214 3.3 14.8 1.0 CA A:SER195 3.3 17.2 1.0 CA A:SER214 3.6 15.4 1.0 C21 A:JJD1244 3.6 15.9 1.0 CB A:ALA213 3.6 15.9 1.0 N A:PHE215 3.7 14.7 1.0 CE1 A:HIS57 3.8 16.8 1.0 N A:SER195 3.8 16.8 1.0 CB A:SER195 3.8 17.7 1.0 CA A:ALA213 4.0 15.8 1.0 NE2 A:HIS57 4.0 17.5 1.0 C18 A:JJD1244 4.1 16.8 1.0 CA A:PHE215 4.3 16.2 1.0 C A:ASP194 4.5 16.5 1.0 C A:SER195 4.5 17.8 1.0 N A:GLY196 4.5 17.3 1.0 O A:ASP194 4.7 16.3 1.0 C22 A:JJD1244 4.7 16.0 1.0 C23 A:JJD1244 4.9 18.5 1.0 N4 A:JJD1244 4.9 19.4 1.0 ND1 A:HIS57 5.0 17.1 1.0

F.Von Nussbaum, V.M.Li, S.Allerheiligen, S.Anlauf, L.Barfacker, M.Bechem, M.Delbeck, M.F.Fitzgerald, M.Gerisch, H.Gielen-Haertwig, H.Haning, D.Karthaus, D.Lang, K.Lustig, D.Meibom, J.Mittendorf, U.Rosentreter, M.Schafer, S.Schafer, J.Schamberger, L.A.Telan, A.Tersteegen. Freezing the Bioactive Conformation to Boost Potency: the Identification of Bay 85-8501, A Selective and Potent Inhibitor of Human Neutrophil Elastase For Pulmonary Diseases. Chemmedchem V. 10 1163 2015.
ISSN: ESSN 1860-7187
PubMed: 26083237
DOI: 10.1002/CMDC.201500131