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Title: Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor for the Treatment of Autoimmune Disease      
description:
Tyrosine-protein kinase JAK2 (E.C.2.7.10.2)
privacy:
not applicable
aggregation:
instance of dataset
ID:
PDB:4YTI
refinement:
curated
keywords:
Transferase/Transferase Inhibitor
janus kinase
jak2
jak3
kinase
inhibitor
autoimmune
Transferase-Transferase Inhibitor complex
creators:
Farmer, L.J.
Ledeboer, M.W.
Hoock, T.
Arnost, M.J.
Bethiel, R.S.
Bennani, Y.L.
Black, J.J.
Brummel, C.L.
Chakilam, A.
Dorsch, W.A.
Fan, B.
Cochran, J.E.
Halas, S.
Harrington, E.M.
Hogan, J.K.
Howe, D.
Huang, H.
Jacobs, D.H.
Laitinen, L.M.
Liao, S.
Mahajan, S.
Marone, V.
Martinez-Botella, G.
McCarthy, P.
Messersmith, D.
Namchuk, M.
Oh, L.
Penney, M.S.
Pierce, A.C.
Raybuck, S.A.
Rugg, A.
Salituro, F.G.
Saxena, K.
Shannon, D.
Shlyakter, D.
Swenson, L.
Tian, S.K.
Town, C.
Wang, J.
Wang, T.
Wannamaker, M.W.
Winquist, R.J.
Zuccola, H.J.
availability:
available
types:
structure
name:
Homo sapiens
ID:
ncbitax:9606
name:
Spodoptera frugiperda
ID:
ncbitax:7108
authors:
Farmer, L.J.
Ledeboer, M.W.
Hoock, T.
Arnost, M.J.
Bethiel, R.S.
Bennani, Y.L.
Black, J.J.
Brummel, C.L.
Chakilam, A.
Dorsch, W.A.
Fan, B.
Cochran, J.E.
Halas, S.
Harrington, E.M.
Hogan, J.K.
Howe, D.
Huang, H.
Jacobs, D.H.
Laitinen, L.M.
Liao, S.
Mahajan, S.
Marone, V.
Martinez-Botella, G.
McCarthy, P.
Messersmith, D.
Namchuk, M.
Oh, L.
Penney, M.S.
Pierce, A.C.
Raybuck, S.A.
Rugg, A.
Salituro, F.G.
Saxena, K.
Shannon, D.
Shlyakter, D.
Swenson, L.
Tian, S.K.
Town, C.
Wang, J.
Wang, T.
Wannamaker, M.W.
Winquist, R.J.
Zuccola, H.J.
alternateID:
doi:10.1021/acs.jmedchem.5b00301
year:
2015
ID: pmid:26230873
title:
Discovery of VX-509 (Decernotinib): A Potent and Selective Janus Kinase 3 Inhibitor for the Treatment of Autoimmune 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:
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:
C6 H13 N O2
name:
LEUCINE
roles:
chemical component
formula:
C6 H15 N2 O2 1
name:
LYSINE
roles:
chemical component
formula:
C5 H11 N O2 S
name:
METHIONINE
roles:
chemical component
formula:
C9 H11 N O2
name:
PHENYLALANINE
roles:
chemical component
formula:
C5 H9 N O2
name:
PROLINE
roles:
chemical component
formula:
C9 H12 N O6 P
name:
O-PHOSPHOTYROSINE
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
formula:
C18 H19 F3 N6 O
name:
(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-[2,2,2-tris(fluoranyl)ethyl]butanamide
roles:
chemical component
name:
JAK2
name:
X-RAY DIFFRACTION
ID:
pdb:4YTI
ID:
wwpdb:D_1000208084
accessURL: https://files.rcsb.org/download/4YTI.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/4YTI.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/4YTI.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=4YTI
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/4YTI-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/4YTI.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=4YTI&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