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Title: Crystal structure of JAK3 kinase domain in complex with an indazole substituted pyrrolopyrazine      
dateReleased:
09-25-2013
creators:
Lynch, S.M.
Devicente, J.
Hermann, J.C.
Jaime-Figueroa, S.
Jin, S.
Kuglstatter, A.
Li, H.
Lovey, A.
Menke, J.
Niu, L.
Patel, V.
Roy, D.
Soth, M.
Steiner, S.
Tivitmahaisoon, P.
Vu, M.D.
Yee, C.
description:
TYROSINE-PROTEIN KINASE JAK3 (E.C.2.7.10.2, 2.7.1.112)
privacy:
not applicable
aggregation:
instance of dataset
ID:
PDB:3ZC6
refinement:
curated
keywords:
TRANSFERASE
SCID
SEVERE COMBINED IMMUNODEFICIENCY
STAT5
STAT6
INTERLEUKIN-2
COMMON-GAMMA CHAIN
ATP SITE KINASE INHIBITOR
CANCER
dateCreated:
11-16-2012
availability:
available
types:
structure
name:
HOMO SAPIENS
ID:
ncbitax:9606
name:
SPODOPTERA FRUGIPERDA
ID:
ncbitax:7108
authors:
Lynch, S.M.
Devicente, J.
Hermann, J.C.
Jaime-Figueroa, S.
Jin, S.
Kuglstatter, A.
Li, H.
Lovey, A.
Menke, J.
Niu, L.
Patel, V.
Roy, D.
Soth, M.
Steiner, S.
Tivitmahaisoon, P.
Vu, M.D.
Yee, C.
alternateID:
doi:10.1016/J.BMCL.2013.02.012
year:
2013
ID: pmid:23540648
title:
Strategic Use of Conformational Bias and Structure Based Design to Identify Potent Jak3 Inhibitors with Improved Selectivity Against the Jak Family and the Kinome.
formula:
C5 H9 N O2
name:
PROLINE
roles:
chemical component
formula:
C4 H9 N O3
name:
THREONINE
roles:
chemical component
formula:
C6 H13 N O2
name:
ISOLEUCINE
roles:
chemical component
formula:
C9 H11 N O2
name:
PHENYLALANINE
roles:
chemical component
formula:
C5 H9 N O4
name:
GLUTAMIC ACID
roles:
chemical component
formula:
C6 H15 N4 O2 1
name:
ARGININE
roles:
chemical component
formula:
C6 H10 N3 O2 1
name:
HISTIDINE
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:
C9 H11 N O3
name:
TYROSINE
roles:
chemical component
formula:
C3 H7 N O3
name:
SERINE
roles:
chemical component
formula:
C5 H10 N2 O3
name:
GLUTAMINE
roles:
chemical component
formula:
C2 H5 N O2
name:
GLYCINE
roles:
chemical component
formula:
C4 H8 N2 O3
name:
ASPARAGINE
roles:
chemical component
formula:
C5 H11 N O2
name:
VALINE
roles:
chemical component
formula:
C3 H7 N O2 S
name:
CYSTEINE
roles:
chemical component
formula:
C4 H7 N O4
name:
ASPARTIC ACID
roles:
chemical component
formula:
C3 H7 N O2
name:
ALANINE
roles:
chemical component
formula:
C5 H11 N O2 S
name:
METHIONINE
roles:
chemical component
formula:
C9 H12 N O6 P
name:
O-PHOSPHOTYROSINE
roles:
chemical component
formula:
C11 H12 N2 O2
name:
TRYPTOPHAN
roles:
chemical component
formula:
C22 H19 F N8 O2
name:
N-[(2R)-1-(3-CYANOAZETIDIN-1-YL)-1-OXIDANYLIDENE-PROPAN-2-YL]-2-(6-FLUORANYL-1-METHYL-INDAZOL-3-YL)-5H-PYRROLO[2,3-B]PYRAZINE-7-CARBOXAMIDE
roles:
chemical component
formula:
C4 H10 O3
name:
DI(HYDROXYETHYL)ETHER
roles:
chemical component
formula:
CL -1
name:
CHLORIDE ION
roles:
chemical component
formula:
C8 H18 O5
name:
TETRAETHYLENE GLYCOL
roles:
chemical component
formula:
H2 O
name:
WATER
roles:
chemical component
name:
X-RAY DIFFRACTION
ID:
pdb:3ZC6
ID:
pdbe:EBI-54815
accessURL: https://files.rcsb.org/download/3ZC6.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
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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:
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authentication:
none
authorization:
none
accessURL: https://files.rcsb.org/download/3ZC6.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=3ZC6
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/3ZC6-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/3ZC6.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=3ZC6&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