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Title: Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor      
dateReleased:
08-03-2016
creators:
Von Nussbaum, F.
Li, V.M.
Meibom, D.
Anlauf, S.
Bechem, M.
Delbeck, M.
Gerisch, M.
Harrenga, A.
Karthaus, D.
Lang, D.
Lustig, K.
Mittendorf, J.
Schafer, M.
Schafer, S.
Schamberger, J.
description:
NEUTROPHIL ELASTASE (E.C.3.4.21.37)
privacy:
not applicable
aggregation:
instance of dataset
ID:
PDB:5A8Z
refinement:
curated
keywords:
HYDROLASE
TRYPSIN FAMILY FOLD
PROTEASE
HYDROLASE- INHIBITOR COMPLEX
dateCreated:
07-17-2015
availability:
available
types:
structure
authors:
Von Nussbaum, F.
Li, V.M.
Meibom, D.
Anlauf, S.
Bechem, M.
Delbeck, M.
Gerisch, M.
Harrenga, A.
Karthaus, D.
Lang, D.
Lustig, K.
Mittendorf, J.
Schafer, M.
Schafer, S.
Schamberger, J.
alternateID:
doi:10.1002/CMDC.201500269
year:
2016
ID: pmid:26333652
title:
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.
formula:
C6 H13 N O2
name:
ISOLEUCINE
roles:
chemical component
formula:
C5 H11 N O2
name:
VALINE
roles:
chemical component
formula:
C2 H5 N O2
name:
GLYCINE
roles:
chemical component
formula:
C6 H15 N4 O2 1
name:
ARGININE
roles:
chemical component
formula:
C3 H7 N O2
name:
ALANINE
roles:
chemical component
formula:
C5 H9 N O2
name:
PROLINE
roles:
chemical component
formula:
C6 H10 N3 O2 1
name:
HISTIDINE
roles:
chemical component
formula:
C11 H12 N2 O2
name:
TRYPTOPHAN
roles:
chemical component
formula:
C9 H11 N O2
name:
PHENYLALANINE
roles:
chemical component
formula:
C5 H11 N O2 S
name:
METHIONINE
roles:
chemical component
formula:
C3 H7 N O3
name:
SERINE
roles:
chemical component
formula:
C6 H13 N O2
name:
LEUCINE
roles:
chemical component
formula:
C5 H10 N2 O3
name:
GLUTAMINE
roles:
chemical component
formula:
C3 H7 N O2 S
name:
CYSTEINE
roles:
chemical component
formula:
C4 H9 N O3
name:
THREONINE
roles:
chemical component
formula:
C4 H8 N2 O3
name:
ASPARAGINE
roles:
chemical component
formula:
C5 H9 N O4
name:
GLUTAMIC ACID
roles:
chemical component
formula:
C9 H11 N O3
name:
TYROSINE
roles:
chemical component
formula:
C4 H7 N O4
name:
ASPARTIC ACID
roles:
chemical component
formula:
C8 H15 N O6
name:
N-ACETYL-D-GLUCOSAMINE
roles:
chemical component
formula:
C6 H12 O5
name:
ALPHA-L-FUCOSE
roles:
chemical component
formula:
C21 H16 F3 N5 O2
name:
4-[(4R)-7-METHYL-2,5-BIS(OXIDANYLIDENE)-1-[3-(TRIFLUOROMETHYL)PHENYL]-3,4,6,8-TETRAHYDROPYRIMIDO[4,5-D]PYRIDAZIN-4-YL]BENZENECARBONITRILE
roles:
chemical component
formula:
H2 O
name:
WATER
roles:
chemical component
name:
X-RAY DIFFRACTION
ID:
pdb:5A8Z
ID:
pdbe:EBI-64403
accessURL: https://files.rcsb.org/download/5A8Z.xml.gz
storedIn:
Protein Data Bank
qualifier:
gzip compressed
license:
Data files contained in the PDB archive (ftp://ftp.wwpdb.org) are free of all copyright restrictions and made fully and freely available for both non-commercial and commercial use. Users of the data should attribute the original authors of that structural data. By using the materials available in the PDB archive, the user agrees to abide by the conditions described in the PDB Advisory Notice.
format:
PDBML/XML
accessType:
download
authentication:
none
authorization:
none
accessURL: https://files.rcsb.org/download/5A8Z.pdb.gz
storedIn:
Protein Data Bank
qualifier:
gzip compressed
license:
Data files contained in the PDB archive (ftp://ftp.wwpdb.org) are free of all copyright restrictions and made fully and freely available for both non-commercial and commercial use. Users of the data should attribute the original authors of that structural data. By using the materials available in the PDB archive, the user agrees to abide by the conditions described in the PDB Advisory Notice.
format:
PDB Format
accessType:
download
authentication:
none
authorization:
none
accessURL: https://files.rcsb.org/download/5A8Z.cif.gz
storedIn:
Protein Data Bank
qualifier:
gzip compressed
license:
Data files contained in the PDB archive (ftp://ftp.wwpdb.org) are free of all copyright restrictions and made fully and freely available for both non-commercial and commercial use. Users of the data should attribute the original authors of that structural data. By using the materials available in the PDB archive, the user agrees to abide by the conditions described in the PDB Advisory Notice.
format:
PDBx/mmCIF
accessType:
download
authentication:
none
authorization:
none
accessURL: http://www.rcsb.org/pdb/download/downloadFile.do?fileFormat=FASTA&compression=NO&structureId=5A8Z
storedIn:
Protein Data Bank
license:
Data files contained in the PDB archive (ftp://ftp.wwpdb.org) are free of all copyright restrictions and made fully and freely available for both non-commercial and commercial use. Users of the data should attribute the original authors of that structural data. By using the materials available in the PDB archive, the user agrees to abide by the conditions described in the PDB Advisory Notice.
format:
FASTA
accessType:
download
authentication:
none
authorization:
none
accessURL: https://files.rcsb.org/download/5A8Z-sf.cif.gz
storedIn:
Protein Data Bank
qualifier:
gzip compressed
license:
Data files contained in the PDB archive (ftp://ftp.wwpdb.org) are free of all copyright restrictions and made fully and freely available for both non-commercial and commercial use. Users of the data should attribute the original authors of that structural data. By using the materials available in the PDB archive, the user agrees to abide by the conditions described in the PDB Advisory Notice.
format:
CIF
accessType:
download
authentication:
none
authorization:
none
accessURL: https://files.rcsb.org/download/5A8Z.pdb1.gz
storedIn:
Protein Data Bank
qualifier:
gzip compressed
license:
Data files contained in the PDB archive (ftp://ftp.wwpdb.org) are free of all copyright restrictions and made fully and freely available for both non-commercial and commercial use. Users of the data should attribute the original authors of that structural data. By using the materials available in the PDB archive, the user agrees to abide by the conditions described in the PDB Advisory Notice.
format:
PDB Format (A)
accessType:
download
authentication:
none
authorization:
none
accessURL: http://www.rcsb.org/pdb/explore/jmol.do?structureId=5A8Z&bionumber=1
storedIn:
Protein Data Bank
license:
Data files contained in the PDB archive (ftp://ftp.wwpdb.org) are free of all copyright restrictions and made fully and freely available for both non-commercial and commercial use. Users of the data should attribute the original authors of that structural data. By using the materials available in the PDB archive, the user agrees to abide by the conditions described in the PDB Advisory Notice.
format:
JSmol
accessType:
view
authentication:
none
authorization:
none
abbreviation:
wwPDB
homePage: http://www.wwpdb.org
ID:
SCR:006555
name:
Worldwide Protein Data Bank
abbreviation:
PDB
homePage: http://www.rcsb.org/pdb/
ID:
SCR:012820
name:
Protein Data Bank