6J6M
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![BU of 6j6m by Molmil](/molmil-images/mine/6j6m) | Co-crystal structure of BTK kinase domain with Zanubrutinib | Descriptor: | (7S)-2-(4-phenoxyphenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide, IMIDAZOLE, Tyrosine-protein kinase BTK | Authors: | Zhou, X, Hong, Y. | Deposit date: | 2019-01-15 | Release date: | 2019-10-23 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Discovery of Zanubrutinib (BGB-3111), a Novel, Potent, and Selective Covalent Inhibitor of Bruton's Tyrosine Kinase. J.Med.Chem., 62, 2019
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4IJF
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![BU of 4ijf by Molmil](/molmil-images/mine/4ijf) | Crystal structure of the Zaire ebolavirus VP35 interferon inhibitory domain K222A/R225A/K248A/K251A mutant | Descriptor: | Polymerase cofactor VP35 | Authors: | Binning, J.B, Wang, T, Leung, D.W, Xu, W, Borek, D, Amarasinghe, G.K. | Deposit date: | 2012-12-21 | Release date: | 2013-10-09 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.506 Å) | Cite: | Development of RNA Aptamers Targeting Ebola Virus VP35. Biochemistry, 52, 2013
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4IJE
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![BU of 4ije by Molmil](/molmil-images/mine/4ije) | Crystal structure of the Zaire ebolavirus VP35 interferon inhibitory domain R312A/K319A/R322A mutant | Descriptor: | PHOSPHATE ION, POTASSIUM ION, Polymerase cofactor VP35, ... | Authors: | Binning, J.B, Wang, T, Leung, D.W, Xu, W, Borek, D, Amarasinghe, G.K. | Deposit date: | 2012-12-21 | Release date: | 2013-10-09 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.899 Å) | Cite: | Development of RNA Aptamers Targeting Ebola Virus VP35. Biochemistry, 52, 2013
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8I5Z
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![BU of 8i5z by Molmil](/molmil-images/mine/8i5z) | |
6U25
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![BU of 6u25 by Molmil](/molmil-images/mine/6u25) | CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS- RORGT(244-487)-L6-SRC1(678-692)) IN COMPLEX WITH A TRICYCLIC INVERSE AGONIST | Descriptor: | GLYCEROL, NUCLEAR RECEPTOR COACTIVATOR 1 CHIMERA, trans-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid | Authors: | Sack, J. | Deposit date: | 2019-08-19 | Release date: | 2019-11-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Rationally Designed, Conformationally Constrained Inverse Agonists of ROR gamma t-Identification of a Potent, Selective Series with Biologic-Like in Vivo Efficacy. J.Med.Chem., 62, 2019
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6VQF
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![BU of 6vqf by Molmil](/molmil-images/mine/6vqf) | CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244- 487)-L6-SRC1(678-692)) IN COMPLEX WITH AN INVERSE AGONIST | Descriptor: | (1R,3S,4R)-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid, GLYCEROL, Nuclear receptor ROR-gamma | Authors: | Sack, J.S. | Deposit date: | 2020-02-05 | Release date: | 2020-04-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of BMS-986251: A Clinically Viable, Potent, and Selective ROR gamma t Inverse Agonist. Acs Med.Chem.Lett., 11, 2020
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7AER
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![BU of 7aer by Molmil](/molmil-images/mine/7aer) | Rebuilt and re-refined PDB entry 5yep: tri-AMPylated Shewanella oneidensis HEPN toxin in complex with MNT antitoxin | Descriptor: | ADENOSINE MONOPHOSPHATE, Toxin-antitoxin system antidote Mnt family, Toxin-antitoxin system toxin HepN family | Authors: | Tamulaitiene, G, Sasnauskas, G, Songailiene, I, Juozapaitis, J, Siksnys, V. | Deposit date: | 2020-09-18 | Release date: | 2020-12-30 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | HEPN-MNT Toxin-Antitoxin System: The HEPN Ribonuclease Is Neutralized by OligoAMPylation. Mol.Cell, 80, 2020
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6IMC
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![BU of 6imc by Molmil](/molmil-images/mine/6imc) | Crystal Structure of ALKBH1 in complex with Mn(II) and N-Oxalylglycine | Descriptor: | MANGANESE (II) ION, N-OXALYLGLYCINE, Nucleic acid dioxygenase ALKBH1 | Authors: | Zhang, M, Yang, S, Zhao, W, Li, H. | Deposit date: | 2018-10-22 | Release date: | 2020-01-22 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Mammalian ALKBH1 serves as an N6-mA demethylase of unpairing DNA. Cell Res., 30, 2020
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6YAT
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![BU of 6yat by Molmil](/molmil-images/mine/6yat) | Crystal structure of STK4 (MST1) in complex with compound 6 | Descriptor: | (2R)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid, 4-[5-(3-chlorophenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine, GLYCEROL, ... | Authors: | Chaikuad, A, Bata, N, Limpert, A.S, Lambert, L.J, Bakas, N.A, Cosford, N.D.P, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-03-13 | Release date: | 2020-04-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Inhibitors of the Hippo Pathway Kinases STK3/MST2 and STK4/MST1 Have Utility for the Treatment of Acute Myeloid Leukemia. J.Med.Chem., 65, 2022
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2H96
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![BU of 2h96 by Molmil](/molmil-images/mine/2h96) | Discovery of Potent, Highly Selective, and Orally Bioavailable Pyridine Carboxamide C-jun NH2-terminal Kinase Inhibitors | Descriptor: | 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE, C-jun-amino-terminal kinase-interacting protein 1, GLYCEROL, ... | Authors: | Abad-Zapatero, C. | Deposit date: | 2006-06-09 | Release date: | 2006-07-25 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Discovery of potent, highly selective, and orally bioavailable pyridine carboxamide c-Jun NH2-terminal kinase inhibitors. J.Med.Chem., 49, 2006
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8AHH
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8AHG
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8AHE
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![BU of 8ahe by Molmil](/molmil-images/mine/8ahe) | PAC-FragmentDEL: Photoactivated covalent capture of DNA encoded fragments for hit discovery | Descriptor: | SULFATE ION, UDP-N-acetylglucosamine 2-epimerase, ~{N},5-dimethyl-1-phenyl-pyrazole-4-sulfonamide | Authors: | Baker, L.M, Murray, J.B, Hubbard, R.E. | Deposit date: | 2022-07-21 | Release date: | 2022-09-14 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.108 Å) | Cite: | PAC-FragmentDEL - photoactivated covalent capture of DNA-encoded fragments for hit discovery. Rsc Med Chem, 13, 2022
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8AHI
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8AHF
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![BU of 8ahf by Molmil](/molmil-images/mine/8ahf) | PAC-FragmentDEL: Photoactivated covalent capture of DNA encoded fragments for hit discovery | Descriptor: | (2~{R},4~{S})-4-[bis(fluoranyl)methoxy]-~{N}-methyl-1-(2~{H}-pyrazolo[4,3-b]pyridin-6-ylcarbonyl)pyrrolidine-2-carboxamide, SULFATE ION, UDP-N-acetylglucosamine 2-epimerase | Authors: | Baker, L.M, Murray, J.B, Hubbard, R.E. | Deposit date: | 2022-07-21 | Release date: | 2022-09-14 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.271 Å) | Cite: | PAC-FragmentDEL - photoactivated covalent capture of DNA-encoded fragments for hit discovery. Rsc Med Chem, 13, 2022
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4IT7
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![BU of 4it7 by Molmil](/molmil-images/mine/4it7) | Crystal structure of Al-CPI | Descriptor: | CPI | Authors: | Mei, G.Q, Liu, S.L, Sun, M.Z, Liu, J. | Deposit date: | 2013-01-17 | Release date: | 2014-01-29 | Last modified: | 2014-06-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural Basis for the Immunomodulatory Function of Cysteine Protease Inhibitor from Human Roundworm Ascaris lumbricoides. Plos One, 9, 2014
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3K5V
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![BU of 3k5v by Molmil](/molmil-images/mine/3k5v) | 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
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4YNE
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![BU of 4yne by Molmil](/molmil-images/mine/4yne) | (R)-2-Phenylpyrrolidine Substitute Imidazopyridazines: a New Class of Potent and Selective Pan-TRK Inhibitors | Descriptor: | 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(pyridin-2-yl)imidazo[1,2-b]pyridazine, GLYCEROL, High affinity nerve growth factor receptor, ... | Authors: | Kreusch, A, Rucker, P, Molteni, V, Loren, J. | Deposit date: | 2015-03-09 | Release date: | 2015-06-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.0229 Å) | Cite: | (R)-2-Phenylpyrrolidine Substituted Imidazopyridazines: A New Class of Potent and Selective Pan-TRK Inhibitors. Acs Med.Chem.Lett., 6, 2015
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4YMJ
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![BU of 4ymj by Molmil](/molmil-images/mine/4ymj) | (R)-2-Phenylpyrrolidine Substitute Imidazopyridazines: a New Class of Potent and Selective Pan-TRK Inhibitors | Descriptor: | 4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile, CHLORIDE ION, GLYCEROL, ... | Authors: | Kreusch, A, Rucker, P, Molteni, V, Loren, J. | Deposit date: | 2015-03-06 | Release date: | 2015-06-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | (R)-2-Phenylpyrrolidine Substituted Imidazopyridazines: A New Class of Potent and Selective Pan-TRK Inhibitors. Acs Med.Chem.Lett., 6, 2015
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2GMX
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![BU of 2gmx by Molmil](/molmil-images/mine/2gmx) | Selective Aminopyridine-Based C-Jun N-terminal Kinase inhibitors with cellular activity | Descriptor: | C-jun-amino-terminal kinase-interacting protein 1, Mitogen-activated protein kinase 8, N-(4-AMINO-5-CYANO-6-ETHOXYPYRIDIN-2-YL)-2-(4-BROMO-2,5-DIMETHOXYPHENYL)ACETAMIDE, ... | Authors: | Abad-Zapatero, C. | Deposit date: | 2006-04-07 | Release date: | 2006-06-06 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Aminopyridine-Based c-Jun N-Terminal Kinase Inhibitors with Cellular Activity and Minimal Cross-Kinase Activity. J.Med.Chem., 49, 2006
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7LUK
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![BU of 7luk by Molmil](/molmil-images/mine/7luk) | CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(678-692) IN COMPLEX WITH AN AZATRICYCLIC RORGT INVERSE AGONIST | Descriptor: | (2S)-N-[(6aS,7R,9aS)-9a-[(4-fluorophenyl)sulfonyl]-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,7,8,9,9a-hexahydro-5H-cyclopenta[f]quinolin-7-yl]-2-hydroxy-2-methyl-3-(methylsulfonyl)propanamide, Nuclear receptor ROR-gamma | Authors: | Sack, J.S. | Deposit date: | 2021-02-22 | Release date: | 2021-05-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.087 Å) | Cite: | Azatricyclic Inverse Agonists of ROR gamma t That Demonstrate Efficacy in Models of Rheumatoid Arthritis and Psoriasis. Acs Med.Chem.Lett., 12, 2021
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7JYM
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![BU of 7jym by Molmil](/molmil-images/mine/7jym) | CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(678-692)) IN COMPLEX WITH A TRICYCLIC SULFONE INVERSE AGONIST | Descriptor: | (3R,5S)-3-fluoro-5-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one, Nuclear receptor ROR-gamma, Nuclear receptor coactivator 1 | Authors: | Sack, J. | Deposit date: | 2020-08-31 | Release date: | 2020-11-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.051 Å) | Cite: | Novel Tricyclic Pyroglutamide Derivatives as Potent ROR gamma t Inverse Agonists Identified using a Virtual Screening Approach. Acs Med.Chem.Lett., 11, 2020
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5L33
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![BU of 5l33 by Molmil](/molmil-images/mine/5l33) | Crystal structure of a de novo designed protein with curved beta-sheet | Descriptor: | denovo NTF2 | Authors: | Oberdorfer, G, Marcos, E, Basanta, B, Chidyausiku, T.M, Sankaran, B, Baker, D. | Deposit date: | 2016-08-03 | Release date: | 2017-01-25 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Principles for designing proteins with cavities formed by curved beta sheets. Science, 355, 2017
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6IMA
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![BU of 6ima by Molmil](/molmil-images/mine/6ima) | Crystal Structure of ALKBH1 without alpha-1 (N37-C369) | Descriptor: | CITRIC ACID, Nucleic acid dioxygenase ALKBH1 | Authors: | Zhang, M, Yang, S, Zhao, W, Li, H. | Deposit date: | 2018-10-22 | Release date: | 2020-01-22 | Last modified: | 2020-04-08 | Method: | X-RAY DIFFRACTION (2.593 Å) | Cite: | Mammalian ALKBH1 serves as an N6-mA demethylase of unpairing DNA. Cell Res., 30, 2020
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4YPS
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![BU of 4yps by Molmil](/molmil-images/mine/4yps) | (R)-2-Phenylpyrrolidine Substitute Imidazopyridazines: a New Class of Potent and Selective Pan-TRK Inhibitors | Descriptor: | 4-{6-[(3R)-3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl}benzonitrile, High affinity nerve growth factor receptor, SULFATE ION | Authors: | Kreusch, A, Rucker, P, Molteni, V, Loren, J. | Deposit date: | 2015-03-13 | Release date: | 2015-06-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.1012 Å) | Cite: | (R)-2-Phenylpyrrolidine Substituted Imidazopyridazines: A New Class of Potent and Selective Pan-TRK Inhibitors. Acs Med.Chem.Lett., 6, 2015
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