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3FQE
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BU of 3fqe by Molmil
Crystal structure of spleen tyrosine kinase complexed with YM193306
Descriptor: 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]pyrimidine-5-carboxamide, Tyrosine-protein kinase SYK
Authors:Kuglstatter, A, Villasenor, A.G.
Deposit date:2009-01-07
Release date:2009-03-10
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural insights for design of potent spleen tyrosine kinase inhibitors from crystallographic analysis of three inhibitor complexes.
Chem.Biol.Drug Des., 73, 2009
3FQH
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BU of 3fqh by Molmil
Crystal structure of spleen tyrosine kinase complexed with a 2-substituted 7-azaindole
Descriptor: N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide, Tyrosine-protein kinase SYK
Authors:Kuglstatter, A, Villasenor, A.G.
Deposit date:2009-01-07
Release date:2009-03-10
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Structural insights for design of potent spleen tyrosine kinase inhibitors from crystallographic analysis of three inhibitor complexes.
Chem.Biol.Drug Des., 73, 2009
3FQS
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BU of 3fqs by Molmil
Crystal structure of spleen tyrosine kinase complexed with R406
Descriptor: 6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one, Tyrosine-protein kinase SYK
Authors:Kuglstatter, A, Villasenor, A.G.
Deposit date:2009-01-07
Release date:2009-03-10
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural insights for design of potent spleen tyrosine kinase inhibitors from crystallographic analysis of three inhibitor complexes.
Chem.Biol.Drug Des., 73, 2009
5I6U
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BU of 5i6u by Molmil
The crystal structure of PI3Kdelta with compound 32
Descriptor: 2-[(1S)-1-({6-amino-5-[(1H-pyrazol-4-yl)ethynyl]pyrimidin-4-yl}amino)ethyl]-5-chloro-3-phenylquinazolin-4(3H)-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Somoza, J.R, Villasenor, A.G.
Deposit date:2016-02-16
Release date:2017-02-22
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.842 Å)
Cite:The crystal structure of PI3Kdelta with compound 32
To Be Published
6V2F
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BU of 6v2f by Molmil
Crystal structure of the HIV capsid hexamer bound to the small molecule long-acting inhibitor, GS-6207
Descriptor: HIV-1 capsid, N-[(1S)-1-(3-{4-chloro-3-[(methylsulfonyl)amino]-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl}-6-[3-methyl-3-(methylsulfonyl)but-1-yn-1-yl]pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide
Authors:Appleby, T.C, Link, J.O, Yant, S.R, Villasenor, A.G, Somoza, J.R, Hu, E.Y, Schroeder, S.D, Cihlar, T.
Deposit date:2019-11-22
Release date:2020-07-01
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Clinical targeting of HIV capsid protein with a long-acting small molecule.
Nature, 584, 2020
6AYW
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BU of 6ayw by Molmil
The structure of human CamKII with bound inhibitor
Descriptor: 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Calcium/calmodulin-dependent protein kinase type II subunit delta, N-[2-(dimethylamino)ethyl]-3-[6-(thiophen-2-yl)imidazo[1,2-b]pyridazin-3-yl]benzamide
Authors:Somoza, J.R, Villasenor, A.G.
Deposit date:2017-09-08
Release date:2017-11-15
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:The structure of human CamKII with bound inhibitor
To Be Published
4MIB
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BU of 4mib by Molmil
Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with Compound 48 (N-({(3S)-1-[6-tert-butyl-5-methoxy-8-(2-oxo-1,2-dihydropyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl}methyl)methanesulfonamide)
Descriptor: DIMETHYL SULFOXIDE, N-({(3S)-1-[6-tert-butyl-5-methoxy-8-(2-oxo-1,2-dihydropyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl}methyl)methanesulfonamide, RNA-DIRECTED RNA POLYMERASE
Authors:Harris, S.F, Villasenor, A.G.
Deposit date:2013-08-30
Release date:2014-05-07
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of N-[4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)-3-quinolyl]phenyl]methanesulfonamide (RG7109), a potent inhibitor of the hepatitis C virus NS5B polymerase.
J.Med.Chem., 57, 2014
4MIA
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BU of 4mia by Molmil
Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with RG7109 (N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamide)
Descriptor: N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamide, RNA-directed RNA polymerase, ZINC ION
Authors:Harris, S.F, Villasenor, A.G.
Deposit date:2013-08-30
Release date:2014-05-07
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery of N-[4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)-3-quinolyl]phenyl]methanesulfonamide (RG7109), a potent inhibitor of the hepatitis C virus NS5B polymerase.
J.Med.Chem., 57, 2014
5VLO
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BU of 5vlo by Molmil
The structure of human CamKII with bound inhibitor
Descriptor: 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Calcium/calmodulin-dependent protein kinase type II subunit delta, N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-[5-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-4-carboxamide
Authors:Somoza, J.R, Villasenor, A.G.
Deposit date:2017-04-25
Release date:2017-08-23
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Inhibitors of CamKII
To Be Published
2OIB
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BU of 2oib by Molmil
Crystal structure of IRAK4 kinase domain apo form
Descriptor: Interleukin-1 receptor-associated kinase 4
Authors:Kuglstatter, A, Villasenor, A.G, Browner, M.F.
Deposit date:2007-01-10
Release date:2007-03-20
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Cutting Edge: IL-1 Receptor-Associated Kinase 4 Structures Reveal Novel Features and Multiple Conformations.
J.Immunol., 178, 2007
2OIC
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BU of 2oic by Molmil
Crystal structure of IRAK4 kinase domain complexed with staurosporine
Descriptor: Interleukin-1 receptor-associated kinase 4, STAUROSPORINE
Authors:Kuglstatter, A, Villasenor, A.G, Browner, M.F.
Deposit date:2007-01-10
Release date:2007-03-20
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Cutting Edge: IL-1 Receptor-Associated Kinase 4 Structures Reveal Novel Features and Multiple Conformations.
J.Immunol., 178, 2007
2OID
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BU of 2oid by Molmil
Crystal structure of IRAK4 kinase domain complexed with AMPPNP
Descriptor: Interleukin-1 receptor-associated kinase 4, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
Authors:Kuglstatter, A, Villasenor, A.G, Browner, M.F.
Deposit date:2007-01-10
Release date:2007-03-20
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Cutting Edge: IL-1 Receptor-Associated Kinase 4 Structures Reveal Novel Features and Multiple Conformations.
J.Immunol., 178, 2007
4FYN
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BU of 4fyn by Molmil
Crystal structure of spleen tyrosine kinase complexed with 3-(8-{4-[Ethyl-(2-hydroxy-ethyl)-amino]-phenylamino}-imidazo[1,2-a]pyrazin-5-yl)-phenol
Descriptor: 3-[8-({4-[ethyl(2-hydroxyethyl)amino]phenyl}amino)imidazo[1,2-a]pyrazin-5-yl]phenol, Tyrosine-protein kinase SYK
Authors:Kuglstatter, A, Villasenor, A.G.
Deposit date:2012-07-05
Release date:2013-01-30
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.318 Å)
Cite:Rational design of highly selective spleen tyrosine kinase inhibitors.
J.Med.Chem., 55, 2012
4I0R
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BU of 4i0r by Molmil
Crystal structure of spleen tyrosine kinase complexed with 2-(3,4,5-Trimethoxy-phenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid isopropylamide
Descriptor: N-(propan-2-yl)-2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide, Tyrosine-protein kinase SYK
Authors:Kuglstatter, A, Villasenor, A.G.
Deposit date:2012-11-19
Release date:2013-10-30
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Pyrrolopyrazines as selective spleen tyrosine kinase inhibitors.
J.Med.Chem., 56, 2013
3E7O
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BU of 3e7o by Molmil
Crystal Structure of JNK2
Descriptor: Mitogen-activated protein kinase 9, N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide
Authors:Kuglstatter, A, Villasenor, A.G.
Deposit date:2008-08-18
Release date:2008-09-09
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:The crystal structure of JNK2 reveals conformational flexibility in the MAP kinase insert and indicates its involvement in the regulation of catalytic activity.
J.Mol.Biol., 383, 2008
6WML
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BU of 6wml by Molmil
Human TLR8 bound to the potent agonist, GS-9688 (Selgantolimod)
Descriptor: (2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Toll-like receptor 8, ...
Authors:Appleby, T.C, Perry, J.K, Mish, M, Villasenor, A.G, Mackman, R.L.
Deposit date:2020-04-21
Release date:2021-02-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of GS-9688 (Selgantolimod) as a Potent and Selective Oral Toll-Like Receptor 8 Agonist for the Treatment of Chronic Hepatitis B.
J.Med.Chem., 63, 2020
3MJ2
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BU of 3mj2 by Molmil
X-ray crystal structure of ITK complexed with inhibitor BMS-509744
Descriptor: N-[5-({5-[(4-acetylpiperazin-1-yl)carbonyl]-4-methoxy-2-methylphenyl}sulfanyl)-1,3-thiazol-2-yl]-4-({[(1S)-1,2,2-trimethylpropyl]amino}methyl)benzamide, Tyrosine-protein kinase ITK/TSK
Authors:Kuglstatter, A, Villasenor, A.G.
Deposit date:2010-04-12
Release date:2010-06-30
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structures of IL-2-inducible T cell kinase complexed with inhibitors: insights into rational drug design and activity regulation.
Chem.Biol.Drug Des., 76, 2010
3MJ1
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BU of 3mj1 by Molmil
X-ray crystal structure of ITK complexed with inhibitor RO5191614
Descriptor: 7-[(4-methylpiperazin-1-yl)methyl]-4-[(3-methyl-1H-pyrazol-5-yl)amino]-2-(tetrahydro-2H-pyran-4-yl)phthalazin-1(2H)-one, Tyrosine-protein kinase ITK/TSK
Authors:Kuglstatter, A, Villasenor, A.G.
Deposit date:2010-04-12
Release date:2010-06-30
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Crystal structures of IL-2-inducible T cell kinase complexed with inhibitors: insights into rational drug design and activity regulation.
Chem.Biol.Drug Des., 76, 2010
3MIY
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BU of 3miy by Molmil
X-ray crystal structure of ITK complexed with sunitinib
Descriptor: N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbo xamide, Tyrosine-protein kinase ITK/TSK
Authors:Kuglstatter, A, Villasenor, A.G.
Deposit date:2010-04-12
Release date:2010-06-30
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Crystal structures of IL-2-inducible T cell kinase complexed with inhibitors: insights into rational drug design and activity regulation.
Chem.Biol.Drug Des., 76, 2010
3NBP
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BU of 3nbp by Molmil
HIV-1 reverse transcriptase with aminopyrimidine inhibitor 2
Descriptor: 4-(4-{[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzenesulfonamide, MANGANESE (II) ION, Reverse transcriptase/ribonuclease H, ...
Authors:Harris, S.F, Villasenor, A.G.
Deposit date:2010-06-03
Release date:2010-08-18
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Discovery of piperidin-4-yl-aminopyrimidines as HIV-1 reverse transcriptase inhibitors. N-benzyl derivatives with broad potency against resistant mutant viruses.
Bioorg.Med.Chem.Lett., 20, 2010
4XE0
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BU of 4xe0 by Molmil
Idelalisib bound to the p110 subunit of PI3K delta
Descriptor: 5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4(3H)-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Somoza, J.R, Villasenor, A.
Deposit date:2014-12-20
Release date:2015-02-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.434 Å)
Cite:Structural, Biochemical, and Biophysical Characterization of Idelalisib Binding to Phosphoinositide 3-Kinase delta.
J.Biol.Chem., 290, 2015
6DGT
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BU of 6dgt by Molmil
Selective PI3K beta inhibitor bound to PI3K delta
Descriptor: 4-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-4-(4H-1,2,4-triazol-3-yl)-1H-benzimidazol-6-yl]-3-fluoropyridin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Somoza, J, Villasenor, A, McGrath, M.
Deposit date:2018-05-18
Release date:2018-08-01
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.601 Å)
Cite:Atropisomerism by Design: Discovery of a Selective and Stable Phosphoinositide 3-Kinase (PI3K) beta Inhibitor.
J. Med. Chem., 61, 2018
5I4U
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BU of 5i4u by Molmil
The crystal structure of PI3Kdelta with compound 34
Descriptor: 2,4-diamino-6-{[(1S)-1-(5-chloro-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)ethyl]amino}pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Somoza, J.R, Villasenor, A.G.
Deposit date:2016-02-12
Release date:2017-02-22
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.372 Å)
Cite:The Design and Synthesis of Potent, Selective and Metabolically Stable PI3K[delta] Inhibitors
To be published
6NZV
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BU of 6nzv by Molmil
Crystal structure of HCV NS3/4A protease in complex with compound 12
Descriptor: (1aR,5S,8S,9S,10R,22aR)-5-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-9-ethyl-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide, HCV NS3/4A protease, SULFATE ION, ...
Authors:Appleby, T.C, Taylor, J.G.
Deposit date:2019-02-14
Release date:2019-07-10
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Discovery of the pan-genotypic hepatitis C virus NS3/4A protease inhibitor voxilaprevir (GS-9857): A component of Vosevi®.
Bioorg.Med.Chem.Lett., 29, 2019
6NZT
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BU of 6nzt by Molmil
Crystal structure of HCV NS3/4A protease in complex with voxilaprevir
Descriptor: HCV NS3/4A protease, SULFATE ION, Voxilaprevir, ...
Authors:Appleby, T.C, Taylor, J.G.
Deposit date:2019-02-14
Release date:2019-07-10
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Discovery of the pan-genotypic hepatitis C virus NS3/4A protease inhibitor voxilaprevir (GS-9857): A component of Vosevi®.
Bioorg.Med.Chem.Lett., 29, 2019

 

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