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1P6V
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BU of 1p6v by Molmil
Crystal structure of the tRNA domain of transfer-messenger RNA in complex with SmpB
Descriptor: 45-MER, SsrA-binding protein
Authors:Gutmann, S, Haebel, P.W, Metzinger, L, Sutter, M, Felden, B, Ban, N.
Deposit date:2003-04-30
Release date:2003-08-12
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Crystal structure of the transfer-RNA domain of transfer-messenger RNA in complex with SmpB
Nature, 424, 2003
4Y85
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BU of 4y85 by Molmil
Crystal structure of COT kinase domain in complex with 5-(5-(1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,4-oxadiazol-2-amine
Descriptor: 5-[5-(1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazol-2-amine, Mitogen-activated protein kinase kinase kinase 8
Authors:Gutmann, S, Hinniger, A.
Deposit date:2015-02-16
Release date:2015-05-06
Last modified:2019-05-29
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:The Crystal Structure of Cancer Osaka Thyroid Kinase Reveals an Unexpected Kinase Domain Fold.
J.Biol.Chem., 290, 2015
4Y83
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BU of 4y83 by Molmil
Crystal structure of COT kinase domain in complex with 5-(2-amino-5-(quinolin-3-yl)pyridin-3-yl)-1,3,4-oxadiazole-2(3H)-thione
Descriptor: 5-[2-amino-5-(quinolin-3-yl)pyridin-3-yl]-1,3,4-oxadiazole-2(3H)-thione, Mitogen-activated protein kinase kinase kinase 8
Authors:Gutmann, S, Hinniger, A.
Deposit date:2015-02-16
Release date:2015-05-06
Last modified:2019-10-16
Method:X-RAY DIFFRACTION (2.89 Å)
Cite:The Crystal Structure of Cancer Osaka Thyroid Kinase Reveals an Unexpected Kinase Domain Fold.
J.Biol.Chem., 290, 2015
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
7R26
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BU of 7r26 by Molmil
PI3K delta in complex with SD5
Descriptor: 5-[2,6-di(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine, 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 (2.3 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
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
5IU2
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BU of 5iu2 by Molmil
Discovery of imidazoquinolines as a novel class of potent, selective and in vivo efficacious COT kinase inhibitors
Descriptor: Mitogen-activated protein kinase kinase kinase 8, N-[2-(morpholin-4-yl)ethyl]-6-(8-phenyl-1H-imidazo[4,5-c][1,7]naphthyridin-1-yl)-1,3-benzothiazol-2-amine
Authors:Gutmann, S, Hinniger, A.
Deposit date:2016-03-17
Release date:2016-08-24
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of Imidazoquinolines as a Novel Class of Potent, Selective, and in Vivo Efficacious Cancer Osaka Thyroid (COT) Kinase Inhibitors.
J.Med.Chem., 59, 2016
6S90
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BU of 6s90 by Molmil
BTK in complex with an inhibitor
Descriptor: 4-~{tert}-butyl-~{N}-[2-methyl-3-[6-[4-(4-methylpiperazin-1-yl)carbonylphenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide, Tyrosine-protein kinase BTK
Authors:Gutmann, S, Hinniger, A.
Deposit date:2019-07-11
Release date:2019-09-18
Last modified:2019-10-30
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Design of Potent and Selective Covalent Inhibitors of Bruton's Tyrosine Kinase Targeting an Inactive Conformation.
Acs Med.Chem.Lett., 10, 2019
3DKT
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BU of 3dkt by Molmil
Crystal structure of Thermotoga maritima encapsulin
Descriptor: Maritimacin, Putative uncharacterized protein
Authors:Sutter, M, Boehringer, D, Gutmann, S, Weber-Ban, E, Ban, N.
Deposit date:2008-06-26
Release date:2008-09-02
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (3.104 Å)
Cite:Structural basis of enzyme encapsulation into a bacterial nanocompartment
Nat.Struct.Mol.Biol., 15, 2008
6TFP
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BU of 6tfp by Molmil
BTK in complex with LOU064, a potent and highly selective covalent inhibitor
Descriptor: SODIUM ION, Tyrosine-protein kinase BTK, ~{N}-[3-[6-azanyl-5-[2-[methyl(propanoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoranyl-2-methyl-phenyl]-4-cyclopropyl-2-fluoranyl-benzamide
Authors:Scheufler, C, Hinniger, A, Gutmann, S.
Deposit date:2019-11-14
Release date:2020-03-04
Last modified:2020-06-10
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of LOU064 (Remibrutinib), a Potent and Highly Selective Covalent Inhibitor of Bruton's Tyrosine Kinase.
J.Med.Chem., 63, 2020
2OH7
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BU of 2oh7 by Molmil
The Crystal Structure of Cypovirus Polyhedra containing the Human ZIP-kinase
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, CYTIDINE-5'-TRIPHOSPHATE, ...
Authors:Coulibaly, F, Chiu, E, Ikeda, K, Gutmann, S, Haebel, P.W, Schulze-Briese, C, Mori, H, Metcalf, P.
Deposit date:2007-01-09
Release date:2007-03-06
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:The molecular organization of cypovirus polyhedra.
Nature, 446, 2007
2OH6
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BU of 2oh6 by Molmil
The Crystal Structure of Recombinant Cypovirus Polyhedra
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, CYTIDINE-5'-TRIPHOSPHATE, ...
Authors:Coulibaly, F, Chiu, E, Ikeda, K, Gutmann, S, Haebel, P.W, Schulze-Briese, C, Mori, H, Metcalf, P.
Deposit date:2007-01-09
Release date:2007-03-06
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The molecular organization of cypovirus polyhedra.
Nature, 446, 2007
2OH5
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BU of 2oh5 by Molmil
The Crystal Structure of Infectious Cypovirus Polyhedra
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, CYTIDINE-5'-TRIPHOSPHATE, ...
Authors:Coulibaly, F, Chiu, E, Ikeda, K, Gutmann, S, Haebel, P.W, Schulze-Briese, C, Mori, H, Metcalf, P.
Deposit date:2007-01-09
Release date:2007-03-06
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:The molecular organization of cypovirus polyhedra.
Nature, 446, 2007
7TZ7
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BU of 7tz7 by Molmil
PI3K alpha in complex with an inhibitor
Descriptor: (4S,5R)-3-[2'-amino-2-(morpholin-4-yl)-4'-(trifluoromethyl)[4,5'-bipyrimidin]-6-yl]-4-(hydroxymethyl)-5-methyl-1,3-oxazolidin-2-one, Isoform 3 of Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Knapp, M.S, Tang, J.
Deposit date:2022-02-15
Release date:2022-05-18
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.41 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
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
3JVB
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BU of 3jvb by Molmil
Crystal structure of infectious baculovirus polyhedra
Descriptor: Polyhedrin, SULFATE ION
Authors:Coulibaly, F, Chiu, E, Metcalf, P.
Deposit date:2009-09-16
Release date:2009-12-08
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:The atomic structure of baculovirus polyhedra reveals the independent emergence of infectious crystals in DNA and RNA viruses
Proc.Natl.Acad.Sci.USA, 106, 2009
3JW6
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BU of 3jw6 by Molmil
Crystal structure of AcMNPV baculovirus polyhedra
Descriptor: 1,2-ETHANEDIOL, Polyhedrin
Authors:Coulibaly, F, Chiu, E, Metcalf, P.
Deposit date:2009-09-17
Release date:2009-12-08
Last modified:2018-07-25
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:The atomic structure of baculovirus polyhedra reveals the independent emergence of infectious crystals in DNA and RNA viruses
Proc.Natl.Acad.Sci.USA, 106, 2009
5ITD
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BU of 5itd by Molmil
Crystal structure of PI3K alpha with PI3K delta inhibitor
Descriptor: 5-{4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl}-2-methoxypyridine-3-carbonitrile, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Knapp, M.S, Elling, R.A.
Deposit date:2016-03-16
Release date:2016-09-07
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (3.02 Å)
Cite:Discovery and Pharmacological Characterization of Novel Quinazoline-Based PI3K Delta-Selective Inhibitors.
Acs Med.Chem.Lett., 7, 2016

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