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Title: Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor      
description:
NEUTROPHIL ELASTASE (E.C.3.4.21.37)
privacy:
not applicable
aggregation:
instance of dataset
ID:
PDB:5A0A
refinement:
curated
keywords:
HYDROLASE
TRYPSIN FAMILY FOLD
PROTEASE
HYDROLASE- INHIBITOR COMPLEX
creators:
von Nussbaum, F.
Li, V.M.
Allerheiligen, S.
Anlauf, S.
Barfacker, L.
Bechem, M.
Delbeck, M.
Fitzgerald, M.F.
Gerisch, M.
Gielen-Haertwig, H.
Haning, H.
Karthaus, D.
Lang, D.
Lustig, K.
Meibom, D.
Mittendorf, J.
Rosentreter, U.
Schafer, M.
Schafer, S.
Schamberger, J.
Telan, L.A.
Tersteegen, A.
availability:
available
types:
structure
authors:
von Nussbaum, F.
Li, V.M.
Allerheiligen, S.
Anlauf, S.
Barfacker, L.
Bechem, M.
Delbeck, M.
Fitzgerald, M.F.
Gerisch, M.
Gielen-Haertwig, H.
Haning, H.
Karthaus, D.
Lang, D.
Lustig, K.
Meibom, D.
Mittendorf, J.
Rosentreter, U.
Schafer, M.
Schafer, S.
Schamberger, J.
Telan, L.A.
Tersteegen, A.
alternateID:
doi:10.1002/cmdc.201500131
year:
2015
ID: pmid:26083237
title:
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.
formula:
C3 H7 N O2
name:
ALANINE
roles:
chemical component
formula:
C6 H15 N4 O2 1
name:
ARGININE
roles:
chemical component
formula:
C4 H8 N2 O3
name:
ASPARAGINE
roles:
chemical component
formula:
C4 H7 N O4
name:
ASPARTIC ACID
roles:
chemical component
formula:
C3 H7 N O2 S
name:
CYSTEINE
roles:
chemical component
formula:
C8 H18 N2 O4 S
name:
4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID
roles:
chemical component
formula:
C6 H12 O5
name:
ALPHA-L-FUCOSE
roles:
chemical component
formula:
C5 H10 N2 O3
name:
GLUTAMINE
roles:
chemical component
formula:
C5 H9 N O4
name:
GLUTAMIC ACID
roles:
chemical component
formula:
C2 H5 N O2
name:
GLYCINE
roles:
chemical component
formula:
C6 H10 N3 O2 1
name:
HISTIDINE
roles:
chemical component
formula:
H2 O
name:
WATER
roles:
chemical component
formula:
C6 H13 N O2
name:
ISOLEUCINE
roles:
chemical component
formula:
C20 H15 F3 N4 O2
name:
5-[(6R)-5-ethanoyl-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]pyridine-2-carbonitrile
roles:
chemical component
formula:
C6 H13 N O2
name:
LEUCINE
roles:
chemical component
formula:
C5 H11 N O2 S
name:
METHIONINE
roles:
chemical component
formula:
C8 H15 N O6
name:
N-ACETYL-D-GLUCOSAMINE
roles:
chemical component
formula:
C9 H11 N O2
name:
PHENYLALANINE
roles:
chemical component
formula:
C5 H9 N O2
name:
PROLINE
roles:
chemical component
formula:
C3 H7 N O3
name:
SERINE
roles:
chemical component
formula:
C4 H9 N O3
name:
THREONINE
roles:
chemical component
formula:
C11 H12 N2 O2
name:
TRYPTOPHAN
roles:
chemical component
formula:
C9 H11 N O3
name:
TYROSINE
roles:
chemical component
formula:
C5 H11 N O2
name:
VALINE
roles:
chemical component
name:
X-RAY DIFFRACTION
ID:
pdb:5A0A
ID:
pdbe:EBI-63626
ID:
wwpdb:D_1290063626
accessURL: https://files.rcsb.org/download/5A0A.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/5A0A.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/5A0A.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=5A0A
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/5A0A-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/5A0A.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=5A0A&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