Fluorine in PDB 3q77: Structure of Human Neutrophil Elastase in Complex with A Dihydropyrimidone Inhibitor

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

The structure of Structure of Human Neutrophil Elastase in Complex with A Dihydropyrimidone Inhibitor, PDB code: 3q77 was solved by G.Hansen, K.Niefind, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.13 / 2.00
Space group	P 63
Cell size a, b, c (Å), α, β, γ (°)	73.732, 73.732, 70.658, 90.00, 90.00, 120.00
R / Rfree (%)	15.9 / 20.3

The binding sites of Fluorine atom in the Structure of Human Neutrophil Elastase in Complex with A Dihydropyrimidone Inhibitor (pdb code 3q77). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Structure of Human Neutrophil Elastase in Complex with A Dihydropyrimidone Inhibitor, PDB code: 3q77:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the 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 Structure of Human Neutrophil Elastase in Complex with A Dihydropyrimidone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F500 b:11.4 occ:1.00 F1 A:2HY500 0.0 11.4 1.0 C11 A:2HY500 1.3 13.3 1.0 F2 A:2HY500 2.2 9.4 1.0 F3 A:2HY500 2.2 13.8 1.0 C7 A:2HY500 2.3 7.7 1.0 C8 A:2HY500 2.8 10.7 1.0 N A:SER195 3.2 9.7 1.0 O A:CYS191 3.5 9.7 1.0 C A:ASP194 3.5 9.2 1.0 CG2 A:VAL190 3.5 6.4 1.0 C6 A:2HY500 3.6 13.4 1.0 CA A:SER195 3.6 9.3 1.0 CB A:ALA213 3.6 9.3 1.0 CB A:ASP194 3.6 7.8 1.0 OG A:SER195 3.8 14.0 1.0 CB A:VAL190 3.8 5.6 1.0 O A:ASP194 4.0 8.6 1.0 CA A:ASP194 4.1 6.4 1.0 C9 A:2HY500 4.2 10.8 1.0 N A:CYS191 4.2 9.3 1.0 C A:CYS191 4.3 11.1 1.0 CB A:SER195 4.3 10.5 1.0 C A:ALA213 4.4 9.9 1.0 N A:ASP194 4.5 6.6 1.0 CA A:ALA213 4.6 13.4 1.0 O A:ALA213 4.6 10.0 1.0 C A:VAL190 4.7 12.1 1.0 CA A:CYS191 4.7 10.2 1.0 C5 A:2HY500 4.7 12.7 1.0 N A:SER214 4.7 9.4 1.0 CG1 A:VAL190 4.8 8.0 1.0 C A:SER195 4.9 11.3 1.0 CA A:VAL190 4.9 7.2 1.0 CG A:ASP194 4.9 10.4 1.0 C10 A:2HY500 5.0 12.1 1.0

Fluorine binding site 2 out of 3 in the 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 Structure of Human Neutrophil Elastase in Complex with A Dihydropyrimidone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F500 b:9.4 occ:1.00 F2 A:2HY500 0.0 9.4 1.0 C11 A:2HY500 1.3 13.3 1.0 F3 A:2HY500 2.1 13.8 1.0 F1 A:2HY500 2.2 11.4 1.0 C7 A:2HY500 2.2 7.7 1.0 C8 A:2HY500 3.1 10.7 1.0 C6 A:2HY500 3.1 13.4 1.0 CG2 A:VAL190 3.3 6.4 1.0 N A:PHE215 3.3 9.5 1.0 CA A:PHE215 3.5 10.2 1.0 C A:SER214 3.6 9.7 1.0 C A:PHE215 3.7 8.5 1.0 N A:SER214 3.7 9.4 1.0 CG1 A:VAL216 3.9 9.2 1.0 O A:SER214 3.9 9.9 1.0 O A:PHE215 4.0 9.5 1.0 CB A:ALA213 4.0 9.3 1.0 C A:ALA213 4.0 9.9 1.0 N A:VAL216 4.1 12.0 1.0 CA A:SER214 4.2 6.0 1.0 C9 A:2HY500 4.3 10.8 1.0 C5 A:2HY500 4.3 12.7 1.0 CB A:VAL190 4.4 5.6 1.0 O A:ALA227 4.4 12.5 1.0 CA A:ALA213 4.4 13.4 1.0 O A:ALA213 4.6 10.0 1.0 C10 A:2HY500 4.8 12.1 1.0 OG A:SER195 4.9 14.0 1.0 CB A:VAL216 5.0 11.1 1.0 CA A:VAL216 5.0 7.6 1.0

Fluorine binding site 3 out of 3 in the 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 Structure of Human Neutrophil Elastase in Complex with A Dihydropyrimidone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F500 b:13.8 occ:1.00 F3 A:2HY500 0.0 13.8 1.0 C11 A:2HY500 1.3 13.3 1.0 F2 A:2HY500 2.1 9.4 1.0 F1 A:2HY500 2.2 11.4 1.0 C7 A:2HY500 2.4 7.7 1.0 C6 A:2HY500 2.8 13.4 1.0 OG A:SER195 3.1 14.0 1.0 O A:ALA213 3.1 10.0 1.0 O A:SER214 3.1 9.9 1.0 C A:ALA213 3.1 9.9 1.0 C A:SER214 3.2 9.7 1.0 N A:SER214 3.2 9.4 1.0 CA A:SER195 3.2 9.3 1.0 CA A:SER214 3.5 6.0 1.0 CB A:SER195 3.6 10.5 1.0 C8 A:2HY500 3.6 10.7 1.0 CB A:ALA213 3.7 9.3 1.0 N A:PHE215 3.7 9.5 1.0 N A:SER195 3.8 9.7 1.0 CE1 A:HIS57 3.8 13.1 1.0 CA A:ALA213 4.0 13.4 1.0 NE2 A:HIS57 4.0 13.1 1.0 C5 A:2HY500 4.2 12.7 1.0 CA A:PHE215 4.2 10.2 1.0 C A:SER195 4.5 11.3 1.0 C A:ASP194 4.5 9.2 1.0 N A:GLY196 4.6 12.2 1.0 O A:ASP194 4.8 8.6 1.0 C9 A:2HY500 4.8 10.8 1.0 N1 A:2HY500 5.0 13.9 1.0

G.Hansen, H.Gielen-Haertwig, P.Reinemer, D.Schomburg, A.Harrenga, K.Niefind. Unexpected Active-Site Flexibility in the Structure of Human Neutrophil Elastase in Complex with A New Dihydropyrimidone Inhibitor. J.Mol.Biol. V. 409 681 2011.
ISSN: ISSN 0022-2836
PubMed: 21549129
DOI: 10.1016/J.JMB.2011.04.047