8OUT
| CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 22 | Descriptor: | (1R)-1-[4-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-(3-fluoranyl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-tris(fluoranyl)ethanol, Mitogen-activated protein kinase kinase kinase 12 | Authors: | Zebisch, M, Akkermans, O, Barker, J.J, Cross, J.B. | Deposit date: | 2023-04-24 | Release date: | 2023-07-26 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.935 Å) | Cite: | Discovery of IACS-52825, a Potent and Selective DLK Inhibitor for Treatment of Chemotherapy-Induced Peripheral Neuropathy. J.Med.Chem., 66, 2023
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6OMU
| Structure of human Bruton's Tyrosine Kinase in complex with Evobrutinib | Descriptor: | 1-[4-({[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino}methyl)piperidin-1-yl]prop-2-en-1-one, CHLORIDE ION, Tyrosine-protein kinase BTK | Authors: | Mochalkin, I, Gardberg, A.S. | Deposit date: | 2019-04-19 | Release date: | 2019-08-14 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Discovery of Evobrutinib: An Oral, Potent, and Highly Selective, Covalent Bruton's Tyrosine Kinase (BTK) Inhibitor for the Treatment of Immunological Diseases. J.Med.Chem., 62, 2019
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6NVG
| FGFR4 complex with N-(3,5-dichloro-2-((5-((2,6-dichloro-3,5-dimethoxybenzyl)oxy)pyrimidin-2-yl)amino)phenyl)acrylamide | Descriptor: | Fibroblast growth factor receptor 4, N-[3,5-dichloro-2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)phenyl]propanamide, SULFATE ION | Authors: | Lin, X, Smaill, J.B, Squire, C.J, Yosaatmadja, Y. | Deposit date: | 2019-02-05 | Release date: | 2019-07-10 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Rotational Freedom, Steric Hindrance, and Protein Dynamics Explain BLU554 Selectivity for the Hinge Cysteine of FGFR4. Acs Med.Chem.Lett., 10, 2019
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6NVK
| FGFR4 complex with BLU-554, N-((3S,4S)-3-((6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl)amino)tetrahydro-2H-pyran-4-yl)acrylamide | Descriptor: | Fibroblast growth factor receptor 4, N-[(3S,4S)-3-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}oxan-4-yl]propanamide, SULFATE ION | Authors: | Lin, X, Smaill, J.B, Squire, C.J, Yosaatmadja, Y. | Deposit date: | 2019-02-05 | Release date: | 2019-07-10 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Rotational Freedom, Steric Hindrance, and Protein Dynamics Explain BLU554 Selectivity for the Hinge Cysteine of FGFR4. Acs Med.Chem.Lett., 10, 2019
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6NZR
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5HJP
| Identification of LXRbeta selective agonists for the treatment of Alzheimer's Disease | Descriptor: | 2-chloro-4-{1'-[(2R)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4,4'-bipiperidin-1-yl}-N,N-dimethylbenzamide, DI(HYDROXYETHYL)ETHER, Oxysterols receptor LXR-beta, ... | Authors: | Parthasarathy, G, Klein, D. | Deposit date: | 2016-01-13 | Release date: | 2016-04-06 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Identification and in Vivo Evaluation of Liver X Receptor beta-Selective Agonists for the Potential Treatment of Alzheimer's Disease. J.Med.Chem., 59, 2016
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1DMW
| CRYSTAL STRUCTURE OF DOUBLE TRUNCATED HUMAN PHENYLALANINE HYDROXYLASE WITH BOUND 7,8-DIHYDRO-L-BIOPTERIN | Descriptor: | 7,8-DIHYDROBIOPTERIN, FE (III) ION, PHENYLALANINE HYDROXYLASE | Authors: | Erlandsen, H, Stevens, R.C, Flatmark, T. | Deposit date: | 1999-12-15 | Release date: | 2000-03-24 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure and site-specific mutagenesis of pterin-bound human phenylalanine hydroxylase. Biochemistry, 39, 2000
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5MZK
| Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid | Descriptor: | 3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Rowland, P. | Deposit date: | 2017-01-31 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Development of a Series of Kynurenine 3-Monooxygenase Inhibitors Leading to a Clinical Candidate for the Treatment of Acute Pancreatitis. J. Med. Chem., 60, 2017
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5MZC
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6ZIS
| Crystal structure of a CGRP receptor ectodomain heterodimer with bound high affinity inhibitor | Descriptor: | Maltose/maltodextrin-binding periplasmic protein,Receptor activity-modifying protein 1,Calcitonin gene-related peptide type 1 receptor, N-{(1S)-5-amino-1-[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]pentyl}-3,5-dibromo-Nalpha-{[4-(2-oxo-1,4-dihydroquinazolin-3 (2H)-yl)piperidin-1-yl]carbonyl}-D-tyrosinamide, TETRAETHYLENE GLYCOL, ... | Authors: | Southall, S.M. | Deposit date: | 2020-06-26 | Release date: | 2020-07-15 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Structure-Based Drug Discovery ofN-((R)-3-(7-Methyl-1H-indazol-5-yl)-1-oxo-1-(((S)-1-oxo-3-(piperidin-4-yl)-1-(4-(pyridin-4-yl)piperazin-1-yl)propan-2-yl)amino)propan-2-yl)-2'-oxo-1',2'-dihydrospiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-1-carboxamide (HTL22562): A Calcitonin Gene-Related Peptide Receptor Antagonist for Acute Treatment of Migraine. J.Med.Chem., 63, 2020
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6ZHO
| Crystal structure of a CGRP receptor ectodomain heterodimer with bound high affinity inhibitor | Descriptor: | Maltose/maltodextrin-binding periplasmic protein,Receptor activity-modifying protein 1,Calcitonin gene-related peptide type 1 receptor, TETRAETHYLENE GLYCOL, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, ... | Authors: | Southall, S.M. | Deposit date: | 2020-06-23 | Release date: | 2020-07-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure-Based Drug Discovery ofN-((R)-3-(7-Methyl-1H-indazol-5-yl)-1-oxo-1-(((S)-1-oxo-3-(piperidin-4-yl)-1-(4-(pyridin-4-yl)piperazin-1-yl)propan-2-yl)amino)propan-2-yl)-2'-oxo-1',2'-dihydrospiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-1-carboxamide (HTL22562): A Calcitonin Gene-Related Peptide Receptor Antagonist for Acute Treatment of Migraine. J.Med.Chem., 63, 2020
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6XHL
| Covalent complex of SARS-CoV main protease with N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | Descriptor: | 3C-like proteinase, N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | Authors: | Gajiwala, K.S, Ferre, R.A, Ryan, K, Stewart, A.E. | Deposit date: | 2020-06-19 | Release date: | 2020-07-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.471 Å) | Cite: | Discovery of Ketone-Based Covalent Inhibitors of Coronavirus 3CL Proteases for the Potential Therapeutic Treatment of COVID-19. J.Med.Chem., 63, 2020
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6XHO
| Covalent complex of SARS-CoV main protease with ethyl (4R)-4-({N-[(4-methoxy-1H-indol-2-yl)carbonyl]-L-leucyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase, ethyl (2E,4S)-4-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate | Authors: | Gajiwala, K.S, Ferre, R.A, Ryan, K, Stewart, A.E. | Deposit date: | 2020-06-19 | Release date: | 2020-07-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.446 Å) | Cite: | Discovery of Ketone-Based Covalent Inhibitors of Coronavirus 3CL Proteases for the Potential Therapeutic Treatment of COVID-19. J.Med.Chem., 63, 2020
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6XHN
| Covalent complex of SARS-CoV main protease with 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide | Descriptor: | (3S)-3-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl 2-cyanobenzoate, 1,2-ETHANEDIOL, 3C-like proteinase | Authors: | Gajiwala, K.S, Ferre, R.A, Ryan, K, Stewart, A.E. | Deposit date: | 2020-06-19 | Release date: | 2020-07-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.377 Å) | Cite: | Discovery of Ketone-Based Covalent Inhibitors of Coronavirus 3CL Proteases for the Potential Therapeutic Treatment of COVID-19. J.Med.Chem., 63, 2020
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6ZG9
| Structure of M1-StaR-T4L in complex with GSK1034702 at 2.5A | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 7-fluoranyl-5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1~{H}-benzimidazol-2-one, Muscarinic acetylcholine receptor M1,Endolysin,Muscarinic acetylcholine receptor M1, ... | Authors: | Rucktooa, P, Cooke, R.M. | Deposit date: | 2020-06-18 | Release date: | 2021-10-06 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | From structure to clinic: Design of a muscarinic M1 receptor agonist with potential to treatment of Alzheimer's disease. Cell, 184, 2021
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6ZFZ
| Structure of M1-StaR-T4L in complex with 77-LH-28-1 at 2.17A | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1-[3-(4-butylpiperidin-1-yl)propyl]-3,4-dihydroquinolin-2-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Rucktooa, P, Cooke, R.M. | Deposit date: | 2020-06-18 | Release date: | 2021-10-06 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | From structure to clinic: Design of a muscarinic M1 receptor agonist with potential to treatment of Alzheimer's disease. Cell, 184, 2021
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6ZG4
| Structure of M1-StaR-T4L in complex with HTL0009936 at 2.35A | Descriptor: | Muscarinic acetylcholine receptor M1,Endolysin,Muscarinic acetylcholine receptor M1, OLEIC ACID, PHOSPHATE ION, ... | Authors: | Rucktooa, P, Cooke, R.M. | Deposit date: | 2020-06-18 | Release date: | 2021-10-06 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | From structure to clinic: Design of a muscarinic M1 receptor agonist with potential to treatment of Alzheimer's disease. Cell, 184, 2021
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6ZSL
| Crystal structure of the SARS-CoV-2 helicase at 1.94 Angstrom resolution | Descriptor: | PHOSPHATE ION, SARS-CoV-2 helicase NSP13, ZINC ION | Authors: | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Arrowsmith, C.H, von Delft, F, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2020-07-15 | Release date: | 2020-07-29 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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5DE1
| Crystal structure of human IDH1 in complex with GSK321A | Descriptor: | (7R)-1-(4-fluorobenzyl)-N-{3-[(1S)-1-hydroxyethyl]phenyl}-7-methyl-5-(1H-pyrrol-2-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide, Isocitrate dehydrogenase [NADP] cytoplasmic, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Concha, N.O, Smallwood, A, Qi, H. | Deposit date: | 2015-08-25 | Release date: | 2015-10-07 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | New IDH1 mutant inhibitors for treatment of acute myeloid leukemia. Nat.Chem.Biol., 11, 2015
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5MZI
| Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-(5-chloro-6-cyclopropoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid | Descriptor: | 3-(5-chloro-6-cyclopropoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Rowland, P. | Deposit date: | 2017-01-31 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Development of a Series of Kynurenine 3-Monooxygenase Inhibitors Leading to a Clinical Candidate for the Treatment of Acute Pancreatitis. J. Med. Chem., 60, 2017
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6XHM
| Covalent complex of SARS-CoV-2 main protease with N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase, N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | Authors: | Gajiwala, K.S, Ferre, R.A, Ryan, K, Stewart, A.E. | Deposit date: | 2020-06-19 | Release date: | 2020-07-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.406 Å) | Cite: | Discovery of Ketone-Based Covalent Inhibitors of Coronavirus 3CL Proteases for the Potential Therapeutic Treatment of COVID-19. J.Med.Chem., 63, 2020
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5N7T
| Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-(5,6-dichloro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid | Descriptor: | 3-(5,6-DICHLORO-2-OXOBENZO[D]OXAZOL-3(2H)-YL)PROPANOIC ACID, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Rowland, P. | Deposit date: | 2017-02-21 | Release date: | 2017-06-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | The discovery of potent and selective kynurenine 3-monooxygenase inhibitors for the treatment of acute pancreatitis. Bioorg. Med. Chem. Lett., 27, 2017
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5F79
| Influenza PB2 bound to an azaindole inhibitor | Descriptor: | N-[(1R,3S)-3-({5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl}amino)cyclohexyl]pyrrolidine-1-carboxamide, Polymerase basic protein 2 | Authors: | Jacobs, M.D. | Deposit date: | 2015-12-07 | Release date: | 2016-12-07 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Novel 2-Substituted 7-Azaindole and 7-Azaindazole Analogues as Potential Antiviral Agents for the Treatment of Influenza. ACS Med Chem Lett, 8, 2017
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5CF8
| CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-10-ETHYL-7-[(3-METHOXYPROPYL)AMINO] -3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.0,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE | Descriptor: | N,N-dicyclopropyl-4-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide, Tyrosine-protein kinase JAK2 | Authors: | Sack, J.S. | Deposit date: | 2015-07-08 | Release date: | 2015-08-26 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of a Highly Selective JAK2 Inhibitor, BMS-911543, for the Treatment of Myeloproliferative Neoplasms. Acs Med.Chem.Lett., 6, 2015
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5FCS
| Diabody | Descriptor: | Diabody, SULFATE ION | Authors: | Mosyak, L, Root, A. | Deposit date: | 2015-12-15 | Release date: | 2016-12-14 | Last modified: | 2019-11-13 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Development of PF-06671008, a Highly Potent Anti-P-cadherin/Anti-CD3 Bispecific DART Molecule with Extended Half-Life for the Treatment of Cancer. Antibodies, 5, 2016
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