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3RFE
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BU of 3rfe by Molmil
Crystal structure of glycoprotein GPIb ectodomain
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, MAGNESIUM ION, Platelet glycoprotein Ib beta chain, ...
Authors:McEwan, P.A, Yang, W, Carr, K.H, Mo, X, Zheng, X, Li, R, Emsley, J.
Deposit date:2011-04-06
Release date:2011-12-21
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.245 Å)
Cite:Quaternary organization of GPIb-IX complex and insights into Bernard-Soulier syndrome revealed by the structures of GPIbbeta and a GPIbbeta/GPIX chimer
Blood, 118, 2011
3P72
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BU of 3p72 by Molmil
structure of platelet Glycoprotein 1b alpha with a bound peptide inhibitor
Descriptor: CHLORIDE ION, OS1 peptide, Platelet glycoprotein Ib alpha chain
Authors:McEwan, P.A, Andrews, R.K, Emsley, J.
Deposit date:2010-10-12
Release date:2010-11-24
Last modified:2018-10-10
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Glycoprotein Ibalpha inhibitor complex structure reveals a combined steric and allosteric mechanism of von Willebrand factor antagonism.
Blood, 114, 2009
3REZ
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BU of 3rez by Molmil
glycoprotein GPIb variant
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, Platelet glycoprotein Ib beta chain, ...
Authors:McEwan, P.A, Yang, W, Carr, K.H, Mo, X, Zheng, X, Li, R, Emsley, J.
Deposit date:2011-04-05
Release date:2012-02-15
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Quaternary organization of GPIb-IX complex and insights into Bernard-Soulier syndrome revealed by the structures of GPIb beta and a GPIb beta/GPIX chimera
Blood, 118, 2011
8A3Q
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BU of 8a3q by Molmil
Human Plasma Kallekrein in complex with 14W
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, Plasma kallikrein, ...
Authors:McEwan, P.A.
Deposit date:2022-06-08
Release date:2022-11-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.801 Å)
Cite:Sebetralstat (KVD900): A Potent and Selective Small Molecule Plasma Kallikrein Inhibitor Featuring a Novel P1 Group as a Potential Oral On-Demand Treatment for Hereditary Angioedema.
J.Med.Chem., 65, 2022
4PQN
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BU of 4pqn by Molmil
ITK kinase domain with compound GNE-9822
Descriptor: 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, N-{1-[(1S)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide, Tyrosine-protein kinase ITK/TSK
Authors:McEwan, P.A, Barker, J.J, Eigenbrot, C.
Deposit date:2014-03-03
Release date:2014-07-02
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Property- and structure-guided discovery of a tetrahydroindazole series of interleukin-2 inducible T-cell kinase inhibitors.
J.Med.Chem., 57, 2014
4QD6
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BU of 4qd6 by Molmil
ITK kinase domain in complex with inhibitor compound
Descriptor: Tyrosine-protein kinase ITK/TSK, trans-4-({6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-(phenylsulfonyl)pyridin-2-yl}amino)cyclohexanol
Authors:McEwan, P.A, Barker, J.J, Eigenbrot, C.
Deposit date:2014-05-13
Release date:2015-01-14
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Design, synthesis and structure-activity relationships of a novel class of sulfonylpyridine inhibitors of Interleukin-2 inducible T-cell kinase (ITK).
Bioorg.Med.Chem.Lett., 24, 2014
4RFM
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BU of 4rfm by Molmil
ITK kinase domain in complex with compound 1 N-{1-[(1,1-dioxo-1-thian-2-yl)(phenyl)methyl]-1H- pyrazol-4-yl}-5,5-difluoro-5a-methyl-1H,4H,4aH,5H,5aH,6H-cyclopropa[f]indazole-3-carboxamide
Descriptor: (4aS,5aR)-N-{1-[(R)-[(2R)-1,1-dioxidotetrahydro-2H-thiopyran-2-yl](phenyl)methyl]-1H-pyrazol-4-yl}-5,5-difluoro-5a-methyl-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazole-3-carboxamide, Tyrosine-protein kinase ITK/TSK
Authors:McEwan, P.A, Barker, J.J, Eigenbrot, C.
Deposit date:2014-09-26
Release date:2015-04-29
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Tetrahydroindazoles as Interleukin-2 Inducible T-Cell Kinase Inhibitors. Part II. Second-Generation Analogues with Enhanced Potency, Selectivity, and Pharmacodynamic Modulation in Vivo.
J.Med.Chem., 58, 2015
3P46
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BU of 3p46 by Molmil
Integrin binding collagen peptide
Descriptor: Synthetic collagen peptide
Authors:McEwan, P.A, Emsley, J.
Deposit date:2010-10-06
Release date:2011-01-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:End-stapled homo and hetero collagen triple helices: a click chemistry approach.
Chem.Commun.(Camb.), 47, 2011
2I1U
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BU of 2i1u by Molmil
Mycobacterium tuberculosis thioredoxin C
Descriptor: Thioredoxin
Authors:Hall, G, McEwan, P.A, Emsley, J.
Deposit date:2006-08-15
Release date:2006-12-19
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Structure of Mycobacterium tuberculosisthioredoxin C.
ACTA CRYSTALLOGR.,SECT.D, 62, 2006
6G4Z
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BU of 6g4z by Molmil
Crystal structure of murine NF-kappaB inducing kinase (NIK) in complex with compound 2f
Descriptor: 5-fluoranyl-1-[4-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrol-3-yl]ethynyl]pyridin-2-yl]indazole-3-carboxamide, Mitogen-activated protein kinase kinase kinase 14
Authors:Leonardo-Silvestre, H, McEwan, P.A, Hymowitz, S.G.
Deposit date:2018-03-28
Release date:2018-07-04
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:Scaffold-Hopping Approach To Discover Potent, Selective, and Efficacious Inhibitors of NF-kappa B Inducing Kinase.
J. Med. Chem., 61, 2018
6G4Y
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BU of 6g4y by Molmil
Crystal structure of murine NF-kappaB inducing kinase (NIK) in complex with compound 1a
Descriptor: 10-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrolidin-3-yl]ethynyl]-~{N}3-(oxan-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION
Authors:Hole, A.J, Hymowitz, S.G, McEwan, P.A.
Deposit date:2018-03-28
Release date:2018-07-04
Last modified:2018-08-22
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Scaffold-Hopping Approach To Discover Potent, Selective, and Efficacious Inhibitors of NF-kappa B Inducing Kinase.
J. Med. Chem., 61, 2018
2OWL
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BU of 2owl by Molmil
Crystal structure of E. coli RdgC
Descriptor: CALCIUM ION, Recombination-associated protein rdgC
Authors:Briggs, G.S, McEwan, P.A, Yu, J, Moore, T, Emsley, J, Lloyd, R.G.
Deposit date:2007-02-16
Release date:2007-03-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Ring Structure of the Escherichia coli DNA-binding Protein RdgC Associated with Recombination and Replication Fork Repair.
J.Biol.Chem., 282, 2007
1XCD
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BU of 1xcd by Molmil
Dimeric bovine tissue-extracted decorin, crystal form 1
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Decorin
Authors:Scott, P.G, McEwan, P.A, Dodd, C.M, Bergmann, E.M, Bishop, P.N, Bella, J.
Deposit date:2004-09-01
Release date:2004-11-02
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Crystal structure of the dimeric protein core of decorin, the archetypal small leucine-rich repeat proteoglycan
Proc.Natl.Acad.Sci.Usa, 101, 2004
1XEC
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BU of 1xec by Molmil
Dimeric bovine tissue-extracted decorin, crystal form 2
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Decorin
Authors:Scott, P.G, McEwan, P.A, Dodd, C.M, Bergmann, E.M, Bishop, P.N, Bella, J.
Deposit date:2004-09-09
Release date:2004-11-02
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structure of the dimeric protein core of decorin, the archetypal small leucine-rich repeat proteoglycan
Proc.Natl.Acad.Sci.USA, 101, 2004
1XKU
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BU of 1xku by Molmil
Crystal structure of the dimeric protein core of decorin, the archetypal small leucine-rich repeat proteoglycan
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Decorin
Authors:Scott, P.G, McEwan, P.A, Dodd, C.M, Bergmann, E.M, Bishop, P.N, Bella, J.
Deposit date:2004-09-29
Release date:2004-11-02
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Crystal structure of the dimeric protein core of decorin, the archetypal small leucine-rich repeat proteoglycan
Proc.Natl.Acad.Sci.Usa, 101, 2004
4RG8
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BU of 4rg8 by Molmil
Structural and biochemical studies of a moderately thermophilic Exonuclease I from Methylocaldum szegediense
Descriptor: Exonuclease I, MAGNESIUM ION
Authors:Fei, L, Tian, S, Moysey, R, Misca, M, Barker, J.J, Smith, M.A, McEwan, P.A, Pilka, E.S, Crawley, L, Evans, T, Sun, D.
Deposit date:2014-09-29
Release date:2015-02-25
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Structural and Biochemical Studies of a Moderately Thermophilic Exonuclease I from Methylocaldum szegediense.
Plos One, 10, 2015
2ALE
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BU of 2ale by Molmil
Crystal structure of yeast RNA splicing factor Snu13p
Descriptor: MAGNESIUM ION, NHP2/L7aE family protein YEL026W
Authors:Dobbyn, H.C, McEwan, P.A, Bella, J, O'Keefe, R.T.
Deposit date:2005-08-05
Release date:2006-10-03
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Analysis of pre-mRNA and pre-rRNA processing factor Snu13p structure and mutants.
Biochem.Biophys.Res.Commun., 360, 2007
8OUR
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BU of 8our by Molmil
CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 16
Descriptor: 5-[1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)-2-propan-2-yl-imidazol-4-yl]-3-(trifluoromethyloxy)pyridin-2-amine, Mitogen-activated protein kinase kinase kinase 12
Authors:Zebisch, M, McEwan, P.A, Barker, J.J, Cross, J.B.
Deposit date:2023-04-24
Release date:2023-07-26
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Discovery of IACS-52825, a Potent and Selective DLK Inhibitor for Treatment of Chemotherapy-Induced Peripheral Neuropathy.
J.Med.Chem., 66, 2023
8OUS
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BU of 8ous by Molmil
CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 19
Descriptor: (1S)-1-[4-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2-methyl-propan-1-ol, Mitogen-activated protein kinase kinase kinase 12
Authors:Zebisch, M, McEwan, P.A, Barker, J.J, Cross, J.B.
Deposit date:2023-04-24
Release date:2023-07-26
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of IACS-52825, a Potent and Selective DLK Inhibitor for Treatment of Chemotherapy-Induced Peripheral Neuropathy.
J.Med.Chem., 66, 2023
2M32
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BU of 2m32 by Molmil
Alpha-1 integrin I-domain in complex with GLOGEN triple helical peptide
Descriptor: GLOGEN peptide, Integrin alpha-1, MAGNESIUM ION
Authors:Chin, Y, Headey, S, Mohanty, B, McEwan, P, Swarbrick, J, Mulhern, T, Emsley, J, Simpson, J, Scanlon, M.
Deposit date:2013-01-07
Release date:2013-11-06
Last modified:2014-02-12
Method:SOLUTION NMR
Cite:The Structure of Integrin alpha 1I Domain in Complex with a Collagen-mimetic Peptide.
J.Biol.Chem., 288, 2013
5T8Q
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BU of 5t8q by Molmil
Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to aryl pyrrole fragment 17
Descriptor: 1-[(2-chlorophenyl)methyl]pyrrole-2-carboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION
Authors:Smith, M.A, McEwan, P.A, Hymowitz, S.G.
Deposit date:2016-09-08
Release date:2017-01-11
Last modified:2017-02-08
Method:X-RAY DIFFRACTION (2.63 Å)
Cite:Structure-Based Design of Tricyclic NF-kappa B Inducing Kinase (NIK) Inhibitors That Have High Selectivity over Phosphoinositide-3-kinase (PI3K).
J. Med. Chem., 60, 2017
5T8P
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BU of 5t8p by Molmil
Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to benzoxepin compound 2
Descriptor: 6,7-dihydrothieno[4,5]oxepino[1,2-~{c}]pyridine-2-carboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION
Authors:Smith, M.A, McEwan, P.A.
Deposit date:2016-09-08
Release date:2017-01-11
Last modified:2017-02-08
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Structure-Based Design of Tricyclic NF-kappa B Inducing Kinase (NIK) Inhibitors That Have High Selectivity over Phosphoinositide-3-kinase (PI3K).
J. Med. Chem., 60, 2017
7SSB
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BU of 7ssb by Molmil
Co-structure of PKG1 regulatory domain with compound 33
Descriptor: 4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)-3-nitrobenzoic acid, cGMP-dependent protein kinase 1
Authors:Fischmann, T.O.
Deposit date:2021-11-10
Release date:2022-08-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Optimization and Mechanistic Investigations of Novel Allosteric Activators of PKG1 alpha.
J.Med.Chem., 65, 2022
7SZR
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BU of 7szr by Molmil
NIK bound to inhibitor G02792917
Descriptor: 1-(3-{[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl}phenyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION
Authors:Liau, N.P.D, Hymowitz, S.G.
Deposit date:2021-11-29
Release date:2023-06-07
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Filling a nick in NIK: Extending the half-life of a NIK inhibitor through structure-based drug design.
Bioorg.Med.Chem.Lett., 89, 2023
4PRJ
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BU of 4prj by Molmil
Aurora A kinase domain with compound 2 (N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide)
Descriptor: Aurora kinase A, N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
Authors:Ultsch, M, Eigenbrot, C.
Deposit date:2014-03-05
Release date:2014-07-02
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Property- and structure-guided discovery of a tetrahydroindazole series of interleukin-2 inducible T-cell kinase inhibitors.
J.Med.Chem., 57, 2014

 

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