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1AP9
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BU of 1ap9 by Molmil
X-RAY STRUCTURE OF BACTERIORHODOPSIN FROM MICROCRYSTALS GROWN IN LIPIDIC CUBIC PHASES
Descriptor: BACTERIORHODOPSIN, RETINAL
Authors:Pebay-Peyroula, E, Rummel, G, Rosenbusch, J.P, Landau, E.M.
Deposit date:1997-07-26
Release date:1998-09-16
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:X-ray structure of bacteriorhodopsin at 2.5 angstroms from microcrystals grown in lipidic cubic phases.
Science, 277, 1997
3IW4
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BU of 3iw4 by Molmil
Crystal structure of PKC alpha in complex with NVP-AEB071
Descriptor: 3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1H-pyrrole-2,5-dione, Protein kinase C alpha type
Authors:Stark, W, Rummel, G, Strauss, A, Cowan-Jacob, S.W.
Deposit date:2009-09-02
Release date:2009-11-03
Last modified:2021-11-10
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery of 3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione (AEB071), a potent and selective inhibitor of protein kinase C isotypes
J.Med.Chem., 52, 2009
5O83
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BU of 5o83 by Molmil
Discovery of CDZ173 (leniolisib), Representing a Structurally Novel Class of PI3K Delta-Selective Inhibitors
Descriptor: Leniolisib, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Gutmann, S, Rummel, G, Shrestha, B.
Deposit date:2017-06-12
Release date:2017-09-20
Last modified:2019-10-16
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Discovery of CDZ173 (Leniolisib), Representing a Structurally Novel Class of PI3K Delta-Selective Inhibitors.
ACS Med Chem Lett, 8, 2017
4ZJI
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BU of 4zji by Molmil
PAK1 in complex with 2-chloro-5-ethyl-8-fluoro-11-(4-methylpiperazin-1-yl)-dibenzodiazepine
Descriptor: 2-chloro-5-ethyl-8-fluoro-11-(4-methylpiperazin-1-yl)-dibenzodiazepine, MAGNESIUM ION, Serine/threonine-protein kinase PAK 1
Authors:Gutmann, S, Rummel, G.
Deposit date:2015-04-29
Release date:2015-06-24
Last modified:2015-07-29
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Optimization of a Dibenzodiazepine Hit to a Potent and Selective Allosteric PAK1 Inhibitor.
Acs Med.Chem.Lett., 6, 2015
4ZJJ
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BU of 4zjj by Molmil
PAK1 in complex with (S)-N-(tert-butyl)-3-((2-chloro-5-ethyl-8-fluoro-dibenzodiazepin-11-yl)amino)pyrrolidine-1-carboxamide
Descriptor: (S)-N-(tert-butyl)-3-((2-chloro-5-ethyl-8-fluoro-dibenzodiazepin-11-yl)amino)pyrrolidine-1-carboxamide, MAGNESIUM ION, Serine/threonine-protein kinase PAK 1
Authors:Gutmann, S, Rummel, G.
Deposit date:2015-04-29
Release date:2015-06-24
Last modified:2015-07-29
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Optimization of a Dibenzodiazepine Hit to a Potent and Selective Allosteric PAK1 Inhibitor.
Acs Med.Chem.Lett., 6, 2015
5IS5
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BU of 5is5 by Molmil
Discovery and Pharmacological Characterization of Novel Quinazoline-based PI3K delta-selective Inhibitors
Descriptor: 5-{4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl}-2-methoxypyridine-3-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Gutmann, S, Rummel, G, Shrestha, B.
Deposit date:2016-03-15
Release date:2016-08-10
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Discovery and Pharmacological Characterization of Novel Quinazoline-Based PI3K Delta-Selective Inhibitors.
Acs Med.Chem.Lett., 7, 2016
2JED
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BU of 2jed by Molmil
The crystal structure of the kinase domain of the protein kinase C theta in complex with NVP-XAA228 at 2.32A resolution.
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 3-(8-DIMETHYLAMINOMETHYL-6,7,8,9-TETRAHYDRO-PYRIDO[1,2-A]INDOL-10-YL)-4-(1-METHYL-1H-INDOL-3-YL)-PYRROLE-2,5-DIONE, PROTEIN KINASE C THETA
Authors:Stark, W, Bitsch, F, Berner, A, Buelens, F, Graff, P, Depersin, H, Geiser, M, Knecht, R, Rahuel, J, Rummel, G, Schlaeppi, J.M, Schmitz, R, Strauss, A, Wagner, J.
Deposit date:2007-01-16
Release date:2008-02-05
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:The Crystal Structure of the Kinase Domain of the Protein Kinase C Theta in Complex with Nvp-Xaa228
To be Published
3TXO
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BU of 3txo by Molmil
PKC eta kinase in complex with a naphthyridine
Descriptor: 2-methyl-N~1~-[3-(pyridin-4-yl)-2,6-naphthyridin-1-yl]propane-1,2-diamine, Protein kinase C eta type
Authors:Stark, W, Rummel, G, Cowan-Jacob, S.W.
Deposit date:2011-09-23
Release date:2011-11-30
Last modified:2011-12-07
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:2,6-Naphthyridines as potent and selective inhibitors of the novel protein kinase C isozymes.
Bioorg.Med.Chem.Lett., 21, 2011
2J1N
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BU of 2j1n by Molmil
osmoporin OmpC
Descriptor: CHLORIDE ION, DODECANE, MAGNESIUM ION, ...
Authors:Basle, A, Storici, P, Rummel, G, Rosenbusch, J.P, Schirmer, T.
Deposit date:2006-08-15
Release date:2006-09-06
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal Structure of Osmoporin Ompc from E. Coli at 2.0 A.
J.Mol.Biol., 362, 2006
1MPF
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BU of 1mpf by Molmil
STRUCTURAL AND FUNCTIONAL ALTERATIONS OF A COLICIN RESISTANT MUTANT OF OMPF-PORIN FROM ESCHERICHIA COLI
Descriptor: (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, MATRIX PORIN OUTER MEMBRANE PROTEIN F
Authors:Schirmer, T.
Deposit date:1994-08-10
Release date:1995-02-07
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structural and functional alterations of a colicin-resistant mutant of OmpF porin from Escherichia coli.
Proc.Natl.Acad.Sci.USA, 91, 1994
6RNK
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BU of 6rnk by Molmil
Crystal structure of a humanized (K18E, K269N) rat succinate receptor SUCNR1 (GPR91) in complex with a nanobody and antagonist NF-56-EJ40.
Descriptor: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-[2-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]carbonylamino]phenyl]ethanoic acid, GLYCEROL, ...
Authors:Haffke, M, Jaakola, V.-P.
Deposit date:2019-05-08
Release date:2019-08-14
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Structural basis of species-selective antagonist binding to the succinate receptor.
Nature, 574, 2019
1OPF
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BU of 1opf by Molmil
THE STRUCTURE OF OMPF PORIN IN A TETRAGONAL CRYSTAL FORM
Descriptor: MATRIX PORIN OUTER MEMBRANE PROTEIN F
Authors:Cowan, S.W, Schirmer, T, Pauptit, R.A, Jansonius, J.N.
Deposit date:1994-11-21
Release date:1995-02-07
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:The structure of OmpF porin in a tetragonal crystal form.
Structure, 3, 1995
1PHO
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BU of 1pho by Molmil
CRYSTAL STRUCTURES EXPLAIN FUNCTIONAL PROPERTIES OF TWO E. COLI PORINS
Descriptor: PHOSPHOPORIN
Authors:Schirmer, T, Cowan, S.W, Jansonius, J.N.
Deposit date:1993-01-15
Release date:1993-10-31
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (3 Å)
Cite:Crystal structures explain functional properties of two E. coli porins.
Nature, 358, 1992
1GFM
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BU of 1gfm by Molmil
OMPF PORIN (MUTANT D113G)
Descriptor: (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, MATRIX PORIN OUTER MEMBRANE PROTEIN F
Authors:Lou, K.-L, Schirmer, T.
Deposit date:1996-05-08
Release date:1996-12-07
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Structural and functional characterization of OmpF porin mutants selected for larger pore size. I. Crystallographic analysis.
J.Biol.Chem., 271, 1996
1GFP
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BU of 1gfp by Molmil
OMPF PORIN (MUTANT R42C)
Descriptor: (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, MATRIX PORIN OUTER MEMBRANE PROTEIN F
Authors:Lou, K.-L, Schirmer, T.
Deposit date:1996-05-08
Release date:1996-12-07
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structural and functional characterization of OmpF porin mutants selected for larger pore size. I. Crystallographic analysis.
J.Biol.Chem., 271, 1996
1GFN
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BU of 1gfn by Molmil
OMPF PORIN DELETION (MUTANT DELTA 109-114)
Descriptor: (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, MATRIX PORIN OUTER MEMBRANE PROTEIN F
Authors:Lou, K.-L, Schirmer, T.
Deposit date:1996-05-08
Release date:1996-12-07
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Structural and functional characterization of OmpF porin mutants selected for larger pore size. I. Crystallographic analysis.
J.Biol.Chem., 271, 1996
1GFO
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BU of 1gfo by Molmil
OMPF PORIN (MUTANT R132P)
Descriptor: (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, MATRIX PORIN OUTER MEMBRANE PROTEIN F
Authors:Lou, K.-L, Schirmer, T.
Deposit date:1996-05-08
Release date:1996-12-07
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Structural and functional characterization of OmpF porin mutants selected for larger pore size. I. Crystallographic analysis.
J.Biol.Chem., 271, 1996
1GFQ
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BU of 1gfq by Molmil
OMPF PORIN (MUTANT R82C)
Descriptor: (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, MATRIX PORIN OUTER MEMBRANE PROTEIN F
Authors:Lou, K.-L, Schirmer, T.
Deposit date:1996-05-08
Release date:1996-12-07
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural and functional characterization of OmpF porin mutants selected for larger pore size. I. Crystallographic analysis.
J.Biol.Chem., 271, 1996
6HD4
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BU of 6hd4 by Molmil
ABL1 IN COMPLEX WITH COMPOUND 7 AND IMATINIB (STI-571)
Descriptor: 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, 6-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-5-pyrimidin-5-yl-~{N}-[4-(trifluoromethyloxy)phenyl]pyridine-3-carboxamide, CHLORIDE ION, ...
Authors:Cowan-Jacob, S.W.
Deposit date:2018-08-17
Release date:2018-10-24
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Discovery of Asciminib (ABL001), an Allosteric Inhibitor of the Tyrosine Kinase Activity of BCR-ABL1.
J. Med. Chem., 61, 2018
6HD6
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BU of 6hd6 by Molmil
ABL1 IN COMPLEX WITH COMPOUND6 AND IMATINIB (STI-571)
Descriptor: 3-(morpholin-4-ylmethyl)-~{N}-[4-(trifluoromethyloxy)phenyl]benzamide, 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, CHLORIDE ION, ...
Authors:Cowan-Jacob, S.W.
Deposit date:2018-08-17
Release date:2018-09-12
Last modified:2018-10-10
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of Asciminib (ABL001), an Allosteric Inhibitor of the Tyrosine Kinase Activity of BCR-ABL1.
J. Med. Chem., 61, 2018
3K5V
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BU of 3k5v by Molmil
Structure of Abl kinase in complex with imatinib and GNF-2
Descriptor: 3-(6-{[4-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)benzamide, 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, CHLORIDE ION, ...
Authors:Cowan-Jacob, S.W, Fendrich, G, Rummel, G, Strauss, A.
Deposit date:2009-10-08
Release date:2010-01-19
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Targeting Bcr-Abl by combining allosteric with ATP-binding-site inhibitors.
Nature, 463, 2010
2OMF
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BU of 2omf by Molmil
OMPF PORIN
Descriptor: (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, MATRIX PORIN OUTER MEMBRANE PROTEIN F
Authors:Cowan, S.W.
Deposit date:1995-02-28
Release date:1995-12-07
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:The Refined Structure of Ompf Porin from E.Coli at 2.4 Angstroms Resolution
To be Published
4ZLO
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BU of 4zlo by Molmil
Serine/threonine-protein kinase PAK1 complexed with a dibenzodiazepine: identification of an allosteric site on PAK1
Descriptor: 2,8-difluoro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine, GLYCEROL, Serine/threonine-protein kinase PAK 1
Authors:Bellamacina, C.R, Bussiere, D.E.
Deposit date:2015-05-01
Release date:2015-08-05
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Optimization of a Dibenzodiazepine Hit to a Potent and Selective Allosteric PAK1 Inhibitor.
Acs Med.Chem.Lett., 6, 2015
1BT9
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BU of 1bt9 by Molmil
OMPF PORIN MUTANT D74A
Descriptor: PROTEIN (MATRIX PORIN OUTER MEMBRANE PROTEIN F)
Authors:Philippsen, A, Schirmer, T.
Deposit date:1998-09-01
Release date:1999-01-13
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (3 Å)
Cite:Stability of trimeric OmpF porin: the contributions of the latching loop L2.
Biochemistry, 37, 1998
7R2B
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BU of 7r2b by Molmil
PI3Kdelta in complex with an inhibitor
Descriptor: (4~{S})-3-[6-[2-azanyl-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-yl-pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Gutmann, S, Rummel, G, Shrestha, B.
Deposit date:2022-02-04
Release date:2022-05-18
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Identification of NVP-CLR457 as an Orally Bioavailable Non-CNS-Penetrant pan-Class IA Phosphoinositol-3-Kinase Inhibitor.
J.Med.Chem., 65, 2022

 

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