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Fluorine in PDB 5a8z: Crystal Structure of Human Neutrophil Elastase in Complex with A Dihydropyrimidone Inhibitor

Enzymatic activity of 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;

Protein crystallography data

The structure of Crystal Structure of Human Neutrophil Elastase in Complex with A Dihydropyrimidone Inhibitor, PDB code: 5a8z was solved by F.Von Nussbaum, V.M.Li, D.Meibom, S.Anlauf, M.Bechem, M.Delbeck, M.Gerisch, A.Harrenga, D.Karthaus, D.Lang, K.Lustig, J.Mittendorf, M.Schaefer, S.Schaefer, J.Schamberger, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 63.37 / 2.00
Space group P 63
Cell size a, b, c (Å), α, β, γ (°) 73.119, 73.119, 70.162, 90.00, 90.00, 120.00
R / Rfree (%) 19 / 23.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Neutrophil Elastase in Complex with A Dihydropyrimidone Inhibitor (pdb code 5a8z). 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: 5a8z:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 5a8z

Go back to Fluorine Binding Sites List in 5a8z
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:12.2
occ:1.00
F18 A:IUL1001 0.0 12.2 1.0
C17 A:IUL1001 1.4 14.7 1.0
F20 A:IUL1001 2.2 14.0 1.0
F19 A:IUL1001 2.3 18.7 1.0
C15 A:IUL1001 2.4 15.0 1.0
C14 A:IUL1001 2.8 14.8 1.0
N A:SER195 3.2 11.8 1.0
C A:ASP194 3.5 11.6 1.0
O A:CYS191 3.5 12.5 1.0
CG2 A:VAL190 3.5 11.4 1.0
CA A:SER195 3.6 12.4 1.0
CB A:ALA213 3.6 12.9 1.0
C16 A:IUL1001 3.6 15.1 1.0
CB A:ASP194 3.7 11.4 1.0
OG A:SER195 3.9 11.6 1.0
O A:ASP194 4.0 12.9 1.0
CB A:VAL190 4.0 13.1 1.0
CA A:ASP194 4.0 12.4 1.0
C13 A:IUL1001 4.2 14.8 1.0
C A:CYS191 4.3 14.3 1.0
CB A:SER195 4.4 12.7 1.0
N A:CYS191 4.4 14.8 1.0
N A:ASP194 4.4 12.1 1.0
C A:ALA213 4.4 13.7 1.0
O A:ALA213 4.6 14.3 1.0
CA A:ALA213 4.6 13.0 1.0
N A:SER214 4.8 13.8 1.0
C A:VAL190 4.8 14.2 1.0
C11 A:IUL1001 4.8 16.8 1.0
CA A:CYS191 4.8 14.7 1.0
C A:SER195 4.9 12.0 1.0
CG A:ASP194 5.0 13.0 1.0

Fluorine binding site 2 out of 3 in 5a8z

Go back to Fluorine Binding Sites List in 5a8z
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:18.7
occ:1.00
F19 A:IUL1001 0.0 18.7 1.0
C17 A:IUL1001 1.4 14.7 1.0
F20 A:IUL1001 2.2 14.0 1.0
F18 A:IUL1001 2.3 12.2 1.0
C15 A:IUL1001 2.4 15.0 1.0
C14 A:IUL1001 3.1 14.8 1.0
CG2 A:VAL190 3.2 11.4 1.0
C16 A:IUL1001 3.3 15.1 1.0
N A:PHE215 3.3 13.8 1.0
CA A:PHE215 3.6 15.0 1.0
C A:PHE215 3.6 14.2 1.0
C A:SER214 3.6 13.5 1.0
N A:SER214 3.6 13.8 1.0
CG1 A:VAL216 3.7 15.3 1.0
O A:PHE215 3.8 13.3 1.0
CB A:ALA213 3.9 12.9 1.0
C A:ALA213 4.0 13.7 1.0
O A:SER214 4.0 12.9 1.0
N A:VAL216 4.1 14.5 1.0
CA A:SER214 4.2 13.6 1.0
O A:ALA227 4.3 14.1 1.0
CA A:ALA213 4.4 13.0 1.0
C13 A:IUL1001 4.4 14.8 1.0
CB A:VAL190 4.4 13.1 1.0
C11 A:IUL1001 4.5 16.8 1.0
O A:ALA213 4.6 14.3 1.0
CB A:VAL216 4.9 14.1 1.0
CA A:VAL216 4.9 14.9 1.0
C12 A:IUL1001 4.9 16.1 1.0

Fluorine binding site 3 out of 3 in 5a8z

Go back to Fluorine Binding Sites List in 5a8z
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:14.0
occ:1.00
F20 A:IUL1001 0.0 14.0 1.0
C17 A:IUL1001 1.4 14.7 1.0
F19 A:IUL1001 2.2 18.7 1.0
F18 A:IUL1001 2.2 12.2 1.0
C15 A:IUL1001 2.4 15.0 1.0
C16 A:IUL1001 2.8 15.1 1.0
O A:SER214 3.1 12.9 1.0
O A:ALA213 3.1 14.3 1.0
C A:ALA213 3.1 13.7 1.0
C A:SER214 3.2 13.5 1.0
N A:SER214 3.2 13.8 1.0
OG A:SER195 3.3 11.6 1.0
CA A:SER195 3.4 12.4 1.0
CA A:SER214 3.5 13.6 1.0
C14 A:IUL1001 3.7 14.8 1.0
N A:PHE215 3.7 13.8 1.0
CB A:ALA213 3.7 12.9 1.0
CE1 A:HIS57 3.7 12.3 1.0
CB A:SER195 3.8 12.7 1.0
N A:SER195 3.9 11.8 1.0
NE2 A:HIS57 4.0 11.7 1.0
CA A:ALA213 4.0 13.0 1.0
C11 A:IUL1001 4.2 16.8 1.0
CA A:PHE215 4.2 15.0 1.0
C A:SER195 4.6 12.0 1.0
C A:ASP194 4.6 11.6 1.0
N A:GLY196 4.6 13.8 1.0
C13 A:IUL1001 4.8 14.8 1.0
O A:ASP194 4.9 12.9 1.0
ND1 A:HIS57 5.0 10.1 1.0
C A:PHE215 5.0 14.2 1.0

Reference:

F.Von Nussbaum, V.M.Li, D.Meibom, S.Anlauf, M.Bechem, M.Delbeck, M.Gerisch, A.Harrenga, D.Karthaus, D.Lang, K.Lustig, J.Mittendorf, M.Schafer, S.Schafer, J.Schamberger. Potent and Selective Human Neutrophil Elastase Inhibitors with Novel Equatorial Ring Topology: in Vivo Efficacy of the Polar Pyrimidopyridazine Bay-8040 in A Pulmonary Arterial Hypertension Rat Model. Chemmedchem V. 11 199 2016.
ISSN: ESSN 1860-7187
PubMed: 26333652
DOI: 10.1002/CMDC.201500269
Page generated: Sun Dec 13 12:17:58 2020

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