Fluorine in PDB 5a0b: 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: 5a0b 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)	49.94 / 2.23
Space group	P 63 2 2
Cell size a, b, c (Å), α, β, γ (°)	77.459, 77.459, 149.625, 90.00, 90.00, 120.00
R / Rfree (%)	17.3 / 21.8

The binding sites of Fluorine atom in the Crystal Structure of Human Neutrophil Elastase in Complex with A Dihydropyrimidone Inhibitor (pdb code 5a0b). 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: 5a0b:
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:F1001 b:17.3 occ:1.00 F25 A:JJX1001 0.0 17.3 1.0 C23 A:JJX1001 1.4 18.9 1.0 F24 A:JJX1001 2.2 15.6 1.0 F26 A:JJX1001 2.3 19.7 1.0 C17 A:JJX1001 2.4 17.5 1.0 C16 A:JJX1001 2.8 16.9 1.0 CG2 A:VAL190 3.1 17.3 1.0 N A:SER195 3.4 16.4 1.0 O A:CYS191 3.4 21.7 1.0 C A:ASP194 3.7 17.7 1.0 C18 A:JJX1001 3.7 19.5 1.0 CB A:ASP194 3.7 17.5 1.0 CB A:VAL190 3.7 19.3 1.0 CB A:ALA213 3.7 15.4 1.0 OG A:SER195 3.8 16.7 1.0 CA A:SER195 3.8 16.0 1.0 O A:ASP194 4.1 18.2 1.0 CA A:ASP194 4.1 17.9 1.0 C15 A:JJX1001 4.2 15.5 1.0 N A:CYS191 4.2 20.1 1.0 C A:CYS191 4.2 21.0 1.0 CB A:SER195 4.4 16.5 1.0 C A:VAL190 4.5 20.4 1.0 N A:ASP194 4.5 18.1 1.0 C A:ALA213 4.6 16.1 1.0 CA A:CYS191 4.7 21.3 1.0 CA A:ALA213 4.7 16.4 1.0 CG1 A:VAL190 4.7 16.8 1.0 CA A:VAL190 4.8 19.1 1.0 O A:ALA213 4.8 17.1 1.0 N A:SER214 4.8 16.6 1.0 C13 A:JJX1001 4.9 21.7 1.0 CG1 A:VAL216 4.9 17.3 1.0 O A:VAL190 5.0 21.5 1.0 CG A:ASP194 5.0 18.5 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:F1001 b:19.7 occ:1.00 F26 A:JJX1001 0.0 19.7 1.0 C23 A:JJX1001 1.3 18.9 1.0 F24 A:JJX1001 2.1 15.6 1.0 F25 A:JJX1001 2.3 17.3 1.0 C17 A:JJX1001 2.4 17.5 1.0 OG A:SER195 2.8 16.7 1.0 C18 A:JJX1001 2.9 19.5 1.0 C A:SER214 3.1 18.1 1.0 O A:SER214 3.1 20.0 1.0 C A:ALA213 3.2 16.1 1.0 N A:SER214 3.2 16.6 1.0 O A:ALA213 3.3 17.1 1.0 CA A:SER195 3.4 16.0 1.0 CA A:SER214 3.5 17.1 1.0 N A:PHE215 3.5 19.7 1.0 CB A:SER195 3.6 16.5 1.0 C16 A:JJX1001 3.6 16.9 1.0 CB A:ALA213 3.8 15.4 1.0 N A:SER195 3.9 16.4 1.0 CA A:PHE215 4.1 19.6 1.0 CA A:ALA213 4.1 16.4 1.0 CE1 A:HIS57 4.1 15.2 1.0 C13 A:JJX1001 4.3 21.7 1.0 C A:ASP194 4.6 17.7 1.0 C A:SER195 4.7 16.4 1.0 CG2 A:VAL190 4.7 17.3 1.0 NE2 A:HIS57 4.7 19.2 1.0 C A:PHE215 4.8 20.1 1.0 C15 A:JJX1001 4.8 15.5 1.0 N A:GLY196 4.8 15.5 1.0 O A:ASP194 4.9 18.2 1.0 CB A:SER214 5.0 17.1 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:F1001 b:15.6 occ:1.00 F24 A:JJX1001 0.0 15.6 1.0 C23 A:JJX1001 1.3 18.9 1.0 F26 A:JJX1001 2.1 19.7 1.0 F25 A:JJX1001 2.2 17.3 1.0 C17 A:JJX1001 2.3 17.5 1.0 C16 A:JJX1001 3.1 16.9 1.0 CG2 A:VAL190 3.1 17.3 1.0 C18 A:JJX1001 3.2 19.5 1.0 N A:PHE215 3.3 19.7 1.0 CA A:PHE215 3.5 19.6 1.0 C A:PHE215 3.5 20.1 1.0 C A:SER214 3.6 18.1 1.0 CG1 A:VAL216 3.8 17.3 1.0 O A:PHE215 3.8 19.6 1.0 N A:SER214 3.8 16.6 1.0 N A:VAL216 3.9 19.8 1.0 O A:SER214 4.1 20.0 1.0 C A:ALA213 4.2 16.1 1.0 CB A:ALA213 4.2 15.4 1.0 CA A:SER214 4.3 17.1 1.0 C15 A:JJX1001 4.3 15.5 1.0 C13 A:JJX1001 4.4 21.7 1.0 CB A:VAL190 4.4 19.3 1.0 O A:ALA227 4.5 16.5 1.0 CA A:ALA213 4.6 16.4 1.0 OG A:SER195 4.7 16.7 1.0 CA A:VAL216 4.8 19.0 1.0 O A:ALA213 4.8 17.1 1.0 CB A:VAL216 4.8 19.2 1.0 C14 A:JJX1001 4.9 21.1 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