biomedical and healthCAre Data Discovery Index Ecosystem
biomedical and healthCAre Data Discovery Index Ecosystem
| 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
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| authorization: |
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| 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
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| authentication: |
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| authorization: |
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| 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
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| authentication: |
none
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| authorization: |
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| 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
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| authorization: |
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| 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
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| authentication: |
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| authorization: |
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| 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)
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| accessType: |
download
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| 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
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| accessType: |
view
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| authentication: |
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| 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
|
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