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Title: CRYSTAL STRUCTURE OF PI3K DELTA IN COMPLEX WITH A TRIFLUORO-ETHYL-PYRAZOL-PYROLOTRIAZINE INHIBITOR      
dateReleased:
06-07-2017
creators:
Liu, Q.
Shi, Q.
Marcoux, D.
Batt, D.G.
Cornelius, L.
Qin, L.Y.
Ruan, Z.
Neels, J.
Beaudoin Bertrand, M.
Srivastava, A.S.
Li, L.
Cherney, R.J.
Gong, H.
Watterson, S.H.
Weigelt, C.
Gillooly, K.M.
McIntyre, K.W.
Xie, J.H.
Obermeier, M.T.
Fura, A.
Sleczka, B.
Stefanski, K.
Fancher, R.M.
Padmanabhan, S.
Rp, T.
Kundu, I.
Rajareddy, K.
Smith, R.
Hennan, J.K.
Xing, D.
Fan, J.
Levesque, P.C.
Ruan, Q.
Pitt, S.
Zhang, R.
Pedicord, D.
Pan, J.
Yarde, M.
Lu, H.
Lippy, J.
Goldstine, C.
Skala, S.
Rampulla, R.A.
Mathur, A.
Gupta, A.
Arunachalam, P.N.
Sack, J.S.
Muckelbauer, J.K.
Cvijic, M.E.
Salter-Cid, L.M.
Bhide, R.S.
Poss, M.A.
Hynes, J.
Carter, P.H.
Macor, J.E.
Ruepp, S.
Schieven, G.L.
Tino, J.A.
description:
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (E.C.2.7.1.153), Phosphatidylinositol 3-kinase regulatory subunit alpha
privacy:
not applicable
aggregation:
instance of dataset
ID:
PDB:5VLR
refinement:
curated
keywords:
TRANSFERASE/TRANSFERASE REGULATOR
LIPID KINASE
INHIBITOR
PI3K DELTA
TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
TRANSFERASE-TRANSFERASE REGULATOR complex
dateCreated:
04-26-2017
availability:
available
types:
structure
name:
Homo sapiens
ID:
ncbitax:9606
name:
Homo sapiens
ID:
ncbitax:9606
name:
unidentified baculovirus
ID:
ncbitax:10469
name:
unidentified baculovirus
ID:
ncbitax:10469
authors:
Liu, Q.
Shi, Q.
Marcoux, D.
Batt, D.G.
Cornelius, L.
Qin, L.Y.
Ruan, Z.
Neels, J.
Beaudoin Bertrand, M.
Srivastava, A.S.
Li, L.
Cherney, R.J.
Gong, H.
Watterson, S.H.
Weigelt, C.
Gillooly, K.M.
McIntyre, K.W.
Xie, J.H.
Obermeier, M.T.
Fura, A.
Sleczka, B.
Stefanski, K.
Fancher, R.M.
Padmanabhan, S.
Rp, T.
Kundu, I.
Rajareddy, K.
Smith, R.
Hennan, J.K.
Xing, D.
Fan, J.
Levesque, P.C.
Ruan, Q.
Pitt, S.
Zhang, R.
Pedicord, D.
Pan, J.
Yarde, M.
Lu, H.
Lippy, J.
Goldstine, C.
Skala, S.
Rampulla, R.A.
Mathur, A.
Gupta, A.
Arunachalam, P.N.
Sack, J.S.
Muckelbauer, J.K.
Cvijic, M.E.
Salter-Cid, L.M.
Bhide, R.S.
Poss, M.A.
Hynes, J.
Carter, P.H.
Macor, J.E.
Ruepp, S.
Schieven, G.L.
Tino, J.A.
alternateID:
doi:10.1021/acs.jmedchem.7b00618
year:
2017
ID: pmid:28541707
title:
Identification of a potent, selective, and efficacious phosphatidylinositol 3-kinase delta (PI3K delta ) inhibitor for the treatment of immunological disorders.
formula:
C25 H25 F3 N8 O2
name:
4-acetyl-1-(3-{4-amino-5-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)-3,3-dimethylpiperazin-2-one
roles:
chemical component
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:
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:
PIK3CD
name:
PIK3R1, GRB1
name:
X-RAY DIFFRACTION
ID:
pdb:5VLR
ID:
wwpdb:D_1000227635
accessURL: https://files.rcsb.org/download/5VLR.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/5VLR.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/5VLR.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=5VLR
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/5VLR-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/5VLR.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=5VLR&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