6E4Z
 
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6OKN
 | | OX40R (TNFRSF4) bound to Fab 1A7 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Fab 1A7 heavy chain, Fab 1A7 light chain, ... | | Authors: | Ultsch, M.H, Boenig, G, Harris, S.F. | | Deposit date: | 2019-04-14 | | Release date: | 2019-07-10 | | Last modified: | 2019-08-14 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | Tetravalent biepitopic targeting enables intrinsic antibody agonism of tumor necrosis factor receptor superfamily members.
Mabs, 11, 2019
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6MV5
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6OGX
 | | Ternary complex of OX40R (TNFRSF4) bound to Fab1 and Fab2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Fab 1 Heavy Chain, Fab1 Light Chain, ... | | Authors: | Ultsch, M.H, Boenig, G, Harris, S.F. | | Deposit date: | 2019-04-03 | | Release date: | 2019-07-10 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Tetravalent biepitopic targeting enables intrinsic antibody agonism of tumor necrosis factor receptor superfamily members.
Mabs, 11, 2019
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4U80
 | | MEK 1 kinase bound to G799 | | Descriptor: | 3-[(4-cyclopropyl-2-fluorophenyl)amino]-N-(2-hydroxyethoxy)furo[3,2-c]pyridine-2-carboxamide, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | | Authors: | Ultsch, M.H, Robarge, K.D, Weismann, C. | | Deposit date: | 2014-07-31 | | Release date: | 2014-09-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure based design of novel 6,5 heterobicyclic mitogen-activated protein kinase kinase (MEK) inhibitors leading to the discovery of imidazo[1,5-a] pyrazine G-479.
Bioorg.Med.Chem.Lett., 24, 2014
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5U52
 | | 2 helix minimized version of the B-domain from Protein A (Z34C0 bound to IgG1 Fc (monoclinic form) | | Descriptor: | IGG1 FC, Mini Z domain, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Ultsch, M.H, Eigenbrot, C. | | Deposit date: | 2016-12-06 | | Release date: | 2017-05-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.942 Å) | | Cite: | 3-2-1: Structural insights from stepwise shrinkage of a three-helix Fc-binding domain to a single helix.
Protein Eng. Des. Sel., 30, 2017
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4LMN
 | | Crystal Structure of MEK1 kinase bound to GDC0973 | | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Ultsch, M.H. | | Deposit date: | 2013-07-10 | | Release date: | 2013-08-07 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Mechanism of MEK inhibition determines efficacy in mutant KRAS- versus BRAF-driven cancers.
Nature, 501, 2013
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5U66
 | | Modified single helix from the B-domain of protein A bound to IgG1 Fc | | Descriptor: | IgG1 fc derived from CD4-fc fusion, STAPLED PEPTIDE FROM DOMAIN B OF PROTEIN A, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Ultsch, M.H, Eigenbrot, C. | | Deposit date: | 2016-12-07 | | Release date: | 2017-05-24 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | 3-2-1: Structural insights from stepwise shrinkage of a three-helix Fc-binding domain to a single helix.
Protein Eng. Des. Sel., 30, 2017
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5U4Y
 | | IgG Fc bound to 3 helix of the B-domain from Protein A | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, IgG1 fc, Immunoglobulin G-binding protein A, ... | | Authors: | Ultsch, M.H, Eigenbrot, C. | | Deposit date: | 2016-12-06 | | Release date: | 2017-05-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.4994 Å) | | Cite: | 3-2-1: Structural insights from stepwise shrinkage of a three-helix Fc-binding domain to a single helix.
Protein Eng. Des. Sel., 30, 2017
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8UN4
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4GJ3
 | | Tyk2 (JH1) in complex with 2,6-dichloro-4-cyano-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide | | Descriptor: | 2,6-dichloro-4-cyano-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide, Non-receptor tyrosine-protein kinase TYK2 | | Authors: | Ultsch, M.H. | | Deposit date: | 2012-08-09 | | Release date: | 2013-05-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Lead Optimization of a 4-Aminopyridine Benzamide Scaffold To Identify Potent, Selective, and Orally Bioavailable TYK2 Inhibitors.
J.Med.Chem., 56, 2013
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4GJ2
 | | Tyk2 (JH1) in complex with 2,6-dichloro-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide | | Descriptor: | 2,6-dichloro-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide, Non-receptor tyrosine-protein kinase TYK2 | | Authors: | Ultsch, M.H. | | Deposit date: | 2012-08-09 | | Release date: | 2013-05-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Lead Optimization of a 4-Aminopyridine Benzamide Scaffold To Identify Potent, Selective, and Orally Bioavailable TYK2 Inhibitors.
J.Med.Chem., 56, 2013
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6O1F
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8UN5
 | | KRAS-G13D-GDP in complex with Cpd38 ((E)-1-((3S)-4-(7-(6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl)-6-chloro-8-fluoro-2-(((S)-2-methylenetetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)quinazolin-4-yl)-3-methylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one) | | Descriptor: | (2E)-1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(4R,7aS)-2-methylidenetetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one, GLYCEROL, GTPase KRas, ... | | Authors: | Ultsch, M.H. | | Deposit date: | 2023-10-18 | | Release date: | 2023-12-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Structure-Based Design and Evaluation of Reversible KRAS G13D Inhibitors.
Acs Med.Chem.Lett., 15, 2024
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8UN3
 | | KRAS-G13D-GDP in complex with Cpd5 (1-((S)-10-(6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl)-11-chloro-7-(((2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl)methoxy)-3,4,13,13a-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-2(1H)-yl)prop-2-en-1-one) | | Descriptor: | 1,2-ETHANEDIOL, 1-[(5M,8aS,13R)-5-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-2-{[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy}-8a,9,11,12-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-10(8H)-yl]prop-2-en-1-one, CHLORIDE ION, ... | | Authors: | Ultsch, M.H. | | Deposit date: | 2023-10-18 | | Release date: | 2023-12-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Structure-Based Design and Evaluation of Reversible KRAS G13D Inhibitors.
Acs Med.Chem.Lett., 15, 2024
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1BHT
 | | NK1 FRAGMENT OF HUMAN HEPATOCYTE GROWTH FACTOR | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, HEPATOCYTE GROWTH FACTOR, SULFATE ION | | Authors: | Ultsch, M.H, Lokker, N.A, Godowski, P.J, De Vos, A.M. | | Deposit date: | 1998-06-10 | | Release date: | 1998-11-04 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of the NK1 fragment of human hepatocyte growth factor at 2.0 A resolution.
Structure, 6, 1998
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3DBS
 | | Structure of PI3K gamma in complex with GDC0941 | | Descriptor: | 2-(1H-indazol-4-yl)-6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-yl-thieno[3,2-d]pyrimidine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Wiesmann, C, Ultsch, M. | | Deposit date: | 2008-06-02 | | Release date: | 2008-06-17 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The identification of 2-(1H-indazol-4-yl)-6-(4-methanesulfonyl-piperazin-1-ylmethyl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidine (GDC-0941) as a potent, selective, orally bioavailable inhibitor of class I PI3 kinase for the treatment of cancer
J.Med.Chem., 51, 2008
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2HFT
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3HR5
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6OKM
 | | Human OX40R (TNFRSF4) bound to Fab 3C8 | | Descriptor: | Fab 3C8 Heavy Chain, Fab 3C8 light chain, Tumor necrosis factor receptor superfamily member 4 | | Authors: | Boenig, G, Ultsch, M.H, Harris, S.F. | | Deposit date: | 2019-04-14 | | Release date: | 2019-08-28 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Tetravalent biepitopic targeting enables intrinsic antibody agonism of tumor necrosis factor receptor superfamily members.
Mabs, 11, 2019
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1HE7
 | | Human Nerve growth factor receptor TrkA | | Descriptor: | GLYCEROL, HIGH AFFINITY NERVE GROWTH FACTOR RECEPTOR | | Authors: | Banfield, M, Robertson, A, Allen, S, Dando, J, Tyler, S, Bennett, G, Brain, S, Mason, G, Holden, P, Clarke, A, Naylor, R, Wilcock, G, Brady, R, Dawbarn, D. | | Deposit date: | 2000-11-20 | | Release date: | 2001-04-02 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification and Structure of the Nerve Growth Factor Binding Site on Trka.
Biochem.Biophys.Res.Commun., 282, 2001
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1HCF
 | | Crystal structure of TrkB-d5 bound to neurotrophin-4/5 | | Descriptor: | BDNF/NT-3 GROWTH FACTORS RECEPTOR, NEUROTROPHIN-4, SULFATE ION | | Authors: | Banfield, M.J, Naylor, R.L, Robertson, A.G.S, Allen, S.J, Dawbarn, D, Brady, R.L. | | Deposit date: | 2001-05-03 | | Release date: | 2001-12-06 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Specificity in Trk-Receptor:Neurotrophin Interaction: The Crystal Structure of Trkb-D5 in Complex with Neurotrophin-4/5
Structure, 9, 2001
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3H0Z
 | | Aurora A in complex with a bisanilinopyrimidine | | Descriptor: | 4-{[2-({4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]phenyl}amino)-5-fluoropyrimidin-4-yl]amino}-N-(2-chlorophenyl)benzamide, Serine/threonine-protein kinase 6 | | Authors: | Wiesmann, C, Ultsch, M.H, Cochran, A.G. | | Deposit date: | 2009-04-10 | | Release date: | 2009-07-07 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.92 Å) | | Cite: | A class of 2,4-bisanilinopyrimidine Aurora A inhibitors with unusually high selectivity against Aurora B.
J.Med.Chem., 52, 2009
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3H10
 | | Aurora A inhibitor complex | | Descriptor: | 9-chloro-7-(2,6-difluorophenyl)-N-{4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-5H-pyrimido[5,4-d][2]benzazepin-2-amine, Serine/threonine-protein kinase 6 | | Authors: | Wiesmann, C, Ultsch, M.H, Cochran, A.G. | | Deposit date: | 2009-04-10 | | Release date: | 2009-07-07 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A class of 2,4-bisanilinopyrimidine Aurora A inhibitors with unusually high selectivity against Aurora B.
J.Med.Chem., 52, 2009
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3H0Y
 | | Aurora A in complex with a bisanilinopyrimidine | | Descriptor: | 2-chloro-N-[4-({5-fluoro-2-[(4-hydroxyphenyl)amino]pyrimidin-4-yl}amino)phenyl]benzamide, SULFATE ION, Serine/threonine-protein kinase 6 | | Authors: | Wiesmann, C, Ultsch, M.H, Cochran, A.G. | | Deposit date: | 2009-04-10 | | Release date: | 2009-07-07 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A class of 2,4-bisanilinopyrimidine Aurora A inhibitors with unusually high selectivity against Aurora B.
J.Med.Chem., 52, 2009
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