2PB7
 
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2PEV
 | | Complex of Aldose Reductase with NADP+ and simaltaneously bound competetive inhibitors Fidarestat and IDD594. Concentration of Fidarestat in soaking solution exceeds concentration of IDD594. | | Descriptor: | (2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE, Aldose reductase, CHLORIDE ION, ... | | Authors: | Petrova, T, Hazemann, I, Cousido, A, Mitschler, A, Ginell, S, Joachimiak, A, Podjarny, A. | | Deposit date: | 2007-04-03 | | Release date: | 2007-04-17 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (0.9 Å) | | Cite: | Crystal packing modifies ligand binding affinity: The case of aldose reductase.
Proteins, 80, 2012
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6HZV
 | | HUMAN JAK3 IN COMPLEX WITH LASW959 PROTEIN IN COMPLEX WITH LIGAND | | Descriptor: | 3-[7-(2-hydroxyethyl)-9-(oxan-4-yl)-8-oxidanylidene-purin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile, Tyrosine-protein kinase JAK3 | | Authors: | Lozoya, E, Segarra, V, Bach, J, Jestel, A, Lammens, A, Blaesse, M. | | Deposit date: | 2018-10-24 | | Release date: | 2019-10-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Identification of 2-Imidazopyridine and 2-Aminopyridone Purinones as Potent Pan-Janus Kinase (JAK) Inhibitors for the Inhaled Treatment of Respiratory Diseases.
J.Med.Chem., 62, 2019
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6I0B
 | | Human butyrylcholinesterase in complex with the S enantiomer of a chlorotacrine-tryptophan multi-target inhibitor. | | Descriptor: | (2~{S})-2-azanyl-~{N}-[6-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1~{H}-indol-3-yl)propanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Brazzolotto, X, Nachon, F. | | Deposit date: | 2018-10-25 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.384 Å) | | Cite: | Novel tacrine-tryptophan hybrids: Multi-target directed ligands as potential treatment for Alzheimer's disease.
Eur.J.Med.Chem., 168, 2019
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6HZU
 | | HUMAN JAK1 IN COMPLEX WITH LASW1393 | | Descriptor: | 2-[4-[8-oxidanylidene-2-[(~{E})-(2-oxidanylidenepyridin-3-ylidene)amino]-7~{H}-purin-9-yl]cyclohexyl]ethanenitrile, Tyrosine-protein kinase JAK1 | | Authors: | Lozoya, E, Segarra, V, Bach, J, Jestel, A, Lammens, A, Blaesse, M. | | Deposit date: | 2018-10-24 | | Release date: | 2019-10-23 | | Last modified: | 2019-11-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Identification of 2-Imidazopyridine and 2-Aminopyridone Purinones as Potent Pan-Janus Kinase (JAK) Inhibitors for the Inhaled Treatment of Respiratory Diseases.
J.Med.Chem., 62, 2019
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6I2I
 | | Refined 13pf Hela Cell Tubulin microtubule (EML4-NTD decorated) | | Descriptor: | GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER, ... | | Authors: | Atherton, J.M, Moores, C.A. | | Deposit date: | 2018-11-01 | | Release date: | 2019-08-28 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Mitotic phosphorylation by NEK6 and NEK7 reduces the microtubule affinity of EML4 to promote chromosome congression.
Sci.Signal., 12, 2019
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6ILQ
 | | Crystal structure of PPARgamma with compound BR101549 | | Descriptor: | Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor gamma, ethyl [2-butyl-6-oxo-1-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl}-4-(propan-2-yl)-1,6-dihydropyrimidin-5-yl]acetate | | Authors: | Hong, E, Jang, T.H, Chin, J, Kim, K.H, Jung, W, Kim, S.H. | | Deposit date: | 2018-10-19 | | Release date: | 2019-09-11 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.408 Å) | | Cite: | Identification of BR101549 as a lead candidate of non-TZD PPAR gamma agonist for the treatment of type 2 diabetes: Proof-of-concept evaluation and SAR.
Bioorg.Med.Chem.Lett., 29, 2019
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6ISJ
 | | Crystal structure of CX-4945 bound CK2 alpha from C. neoformans | | Descriptor: | 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid, Casein kinase II subunit alpha, SULFATE ION | | Authors: | Cho, H.S. | | Deposit date: | 2018-11-16 | | Release date: | 2019-11-20 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of CX-4945 bound CK2 alpha from C. neoformans
To be published
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6J5L
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8R7G
 | | Crystal structure of the kinase domain of ACVR1 (ALK2) with M4K2234 | | Descriptor: | 2-fluoranyl-6-methoxy-4-[4-methyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-3-yl]benzamide, Activin receptor type I | | Authors: | Williams, E.P, Cros, J, Ensan, D, Smil, D, Edwards, A.M, O'Meara, J.A, Fernandez-Cid, A, Isaac, M.B, Al-awar, R, Bullock, A.N. | | Deposit date: | 2023-11-24 | | Release date: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Targeting ALK2: An Open Science Approach to Developing Therapeutics for the Treatment of Diffuse Intrinsic Pontine Glioma.
J.Med.Chem., 63, 2020
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8PKM
 | | Befiradol-bound serotonin 5-HT1A receptor - Gi Protein Complex | | Descriptor: | (2R)-1-(heptadecanoyloxy)-3-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate, (3-chloranyl-4-fluoranyl-phenyl)-[4-fluoranyl-4-[[(5-methylpyridin-2-yl)methylamino]methyl]piperidin-1-yl]methanone, 5-hydroxytryptamine receptor 1A, ... | | Authors: | Schneider, J, Gmeiner, P, Hove, T.T, Rasmussen, T, Boettcher, B. | | Deposit date: | 2023-06-27 | | Release date: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Discovery of a functionally selective serotonin 1A receptor agonist
for the treatment of pain
To Be Published
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8PJK
 | | ST171-bound serotonin 5-HT1A receptor - Gi Protein Complex | | Descriptor: | (2R)-1-(heptadecanoyloxy)-3-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate, 5-hydroxytryptamine receptor 1A, 6-[3-[2-(2-methoxyphenoxy)ethylamino]propoxy]-4~{H}-1,4-benzoxazin-3-one, ... | | Authors: | Schneider, J, Gmeiner, P, Rasmussen, T, Boettcher, B. | | Deposit date: | 2023-06-23 | | Release date: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (2.4 Å) | | Cite: | Discovery of a functionally selective serotonin 1A receptor agonist
for the treatment of pain
To Be Published
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3OKI
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8R74
 | | Galectin-1 in complex with thiogalactoside derivative | | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(2-oxidanyl-1,3-thiazol-4-yl)-1,2,3-triazol-1-yl]oxane-3,5-diol, Galectin-1 | | Authors: | Hakansson, M, Diehl, C, Peterson, K, Zetterberg, F, Nilsson, U. | | Deposit date: | 2023-11-23 | | Release date: | 2024-06-05 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Discovery of the Selective and Orally Available Galectin-1 Inhibitor GB1908 as a Potential Treatment for Lung Cancer.
J.Med.Chem., 67, 2024
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6HM7
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3OKH
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3OXI
 | | Design and Synthesis of Disubstituted Thiophene and Thiazole Based Inhibitors of JNK for the Treatment of Neurodegenerative Diseases | | Descriptor: | Mitogen-activated protein kinase 10, Mitogen-activated protein kinase 8 interacting protein 1, methyl 3-[(thiophen-2-ylacetyl)amino]thiophene-2-carboxylate | | Authors: | Hom, R.K, Bowers, S, Sealy, J, Truong, A, Probst, G.D, Neitzel, M, Neitz, J, Fang, L, Brogley, L, Wu, J, Konradi, A.W, Sham, H, Toth, G, Pan, H, Yao, N, Artis, D.R. | | Deposit date: | 2010-09-21 | | Release date: | 2011-05-04 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Design and synthesis of disubstituted thiophene and thiazole based inhibitors of JNK.
Bioorg.Med.Chem.Lett., 20, 2010
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6HF5
 | | Crystal Structure of the Acquired VIM-2 Metallo-beta-Lactamase in Complex with ANT-431 Inhibitor | | Descriptor: | 5-(pyridin-3-ylsulfonylamino)-1,3-thiazole-4-carboxylic acid, ACETATE ION, Beta-lactamase class B VIM-2, ... | | Authors: | Docquier, J.D, Pozzi, C, De Luca, F, Benvenuti, M, Mangani, S. | | Deposit date: | 2018-08-21 | | Release date: | 2018-12-05 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | SAR Studies Leading to the Identification of a Novel Series of Metallo-beta-lactamase Inhibitors for the Treatment of Carbapenem-Resistant Enterobacteriaceae Infections That Display Efficacy in an Animal Infection Model.
Acs Infect Dis., 5, 2019
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3OC0
 | | Structure of human DPP-IV with HTS hit (2S,3S,11bS)-3-butyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-ylamine | | Descriptor: | (2S,3R,11bR)-3-butyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4 | | Authors: | Hennig, M, Stihle, M, Thoma, R. | | Deposit date: | 2010-08-09 | | Release date: | 2010-08-25 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of carmegliptin: A potent and long-acting dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes.
Bioorg.Med.Chem.Lett., 20, 2010
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6HM6
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6KJZ
 | | Crystal structure of PDE4D catalytic domain complexed with compound 1 | | Descriptor: | 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H,6H-pyrano[3,2-b]xanthen-6-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Huang, Y.-Y, He, X, Luo, H.-B. | | Deposit date: | 2019-07-23 | | Release date: | 2020-03-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.200001 Å) | | Cite: | Discovery and Optimization of alpha-Mangostin Derivatives as Novel PDE4 Inhibitors for the Treatment of Vascular Dementia.
J.Med.Chem., 63, 2020
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6JZ0
 | | Crystal structure of EGFR kinase domain in complex with compound 78 | | Descriptor: | E-4-(dimethylamino)-N-[3-[4-[[(1S)-2-oxidanyl-1-phenyl-ethyl]amino]-6-phenyl-furo[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide, Epidermal growth factor receptor | | Authors: | Peng, Y.H, Wu, J.S, Wu, S.Y. | | Deposit date: | 2019-04-30 | | Release date: | 2019-12-04 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | Discovery of a Furanopyrimidine-Based Epidermal Growth Factor Receptor Inhibitor (DBPR112) as a Clinical Candidate for the Treatment of Non-Small Cell Lung Cancer.
J.Med.Chem., 62, 2019
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6JUX
 | | Crystal structure of human ALK2 kinase domain with R206H mutation in complex with RK-71807 | | Descriptor: | 4-(1-ethyl-3-pyridin-3-yl-pyrazol-4-yl)-~{N}-(4-piperazin-1-ylphenyl)pyrimidin-2-amine, Activin receptor type-1, SULFATE ION | | Authors: | Sakai, N, Mishima-Tsumagari, C, Matsumoto, T, Shirouzu, M. | | Deposit date: | 2019-04-15 | | Release date: | 2020-04-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural Basis of Activin Receptor-Like Kinase 2 (R206H) Inhibition by Bis-heteroaryl Pyrazole-Based Inhibitors for the Treatment of Fibrodysplasia Ossificans Progressiva Identified by the Integration of Ligand-Based and Structure-Based Drug Design Approaches.
Acs Omega, 5, 2020
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6I0C
 | | Human butyrylcholinesterase in complex with the R enantiomer of a chlorotacrine-tryptophan multi-target inhibitor. | | Descriptor: | (2~{R})-2-azanyl-~{N}-[6-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1~{H}-indol-3-yl)propanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Brazzolotto, X, Nachon, F. | | Deposit date: | 2018-10-25 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.675 Å) | | Cite: | Novel tacrine-tryptophan hybrids: Multi-target directed ligands as potential treatment for Alzheimer's disease.
Eur.J.Med.Chem., 168, 2019
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3PEQ
 | | PPARd complexed with a phenoxyacetic acid partial agonist | | Descriptor: | IODIDE ION, Peroxisome proliferator-activated receptor delta, [(4-{butyl[2-methyl-4'-(methylsulfanyl)biphenyl-3-yl]sulfamoyl}naphthalen-1-yl)oxy]acetic acid, ... | | Authors: | Lambert, M.H, Evans, K.A, Shearer, B.G, Wisnoski, D.D, Shi, D, Jin, J, Rivero, R.A, Sparks, S.M, Winegar, D.A, Billin, A.N, Britt, C, Way, J.M, Leesnitzer, L.M, Merrihew, R.V. | | Deposit date: | 2010-10-27 | | Release date: | 2011-10-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Phenoxyacetic acid PPARd partial agonists for the treatment of type 2 diabetes: synthesis, optimization, and in vivo efficacy
Bioorg.Med.Chem.Lett., 21, 2011
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