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
|
|
3L4V
 | | Crystal complex of N-terminal Human Maltase-Glucoamylase with kotalanol | | Descriptor: | (1S,2R,3R,4S)-1-{(1S)-2-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophenium-1-yl]-1-hydroxyethyl}-2,3,4,5-tetrahydroxypentyl sulfate, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Sim, L, Rose, D.R. | | Deposit date: | 2009-12-21 | | Release date: | 2010-02-09 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | New glucosidase inhibitors from an ayurvedic herbal treatment for type 2 diabetes: structures and inhibition of human intestinal maltase-glucoamylase with compounds from Salacia reticulata.
Biochemistry, 49, 2010
|
|
3L4Z
 | | Crystal complex of N-terminal Human Maltase-Glucoamylase with Salacinol | | Descriptor: | 1,4-DIDEOXY-1,4-[[2R,3R)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL]EPISULFONIUMYLIDENE]-D-ARABINITOL INNER SALT, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Sim, L, Rose, D.R. | | Deposit date: | 2009-12-21 | | Release date: | 2010-02-09 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | New glucosidase inhibitors from an ayurvedic herbal treatment for type 2 diabetes: structures and inhibition of human intestinal maltase-glucoamylase with compounds from Salacia reticulata.
Biochemistry, 49, 2010
|
|
3L4U
 | | Crystal complex of N-terminal Human Maltase-Glucoamylase with de-O-sulfonated kotalanol | | Descriptor: | (2R,3S,4S)-1-[(2S,3S,4R,5R,6S)-2,3,4,5,6,7-hexahydroxyheptyl]-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophenium (non-preferred name), 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Sim, L, Rose, D.R. | | Deposit date: | 2009-12-21 | | Release date: | 2010-02-09 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | New glucosidase inhibitors from an ayurvedic herbal treatment for type 2 diabetes: structures and inhibition of human intestinal maltase-glucoamylase with compounds from Salacia reticulata.
Biochemistry, 49, 2010
|
|
3L4Y
 | | Crystal complex of N-terminal Human Maltase-Glucoamylase with NR4-8II | | Descriptor: | (1S,2R,3S,4R)-1-{(1S)-2-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophenium-1-yl]-1-hydroxyethyl}-2,3,4,5-tetrahydroxypentyl sulfate, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Sim, L, Rose, D.R. | | Deposit date: | 2009-12-21 | | Release date: | 2010-02-09 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | New glucosidase inhibitors from an ayurvedic herbal treatment for type 2 diabetes: structures and inhibition of human intestinal maltase-glucoamylase with compounds from Salacia reticulata.
Biochemistry, 49, 2010
|
|
3L4W
 | | Crystal complex of N-terminal Human Maltase-Glucoamylase with miglitol | | Descriptor: | (2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Sim, L, Rose, D.R. | | Deposit date: | 2009-12-21 | | Release date: | 2010-02-09 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | New glucosidase inhibitors from an ayurvedic herbal treatment for type 2 diabetes: structures and inhibition of human intestinal maltase-glucoamylase with compounds from Salacia reticulata.
Biochemistry, 49, 2010
|
|
3L4X
 | | Crystal complex of N-terminal Human Maltase-Glucoamylase with NR4-8 | | Descriptor: | (1S,2R,3S,4S)-1-{(1S)-2-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophenium-1-yl]-1-hydroxyethyl}-2,3,4,5-tetrahydroxypentyl sulfate, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Sim, L, Rose, D.R. | | Deposit date: | 2009-12-21 | | Release date: | 2010-02-09 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | New glucosidase inhibitors from an ayurvedic herbal treatment for type 2 diabetes: structures and inhibition of human intestinal maltase-glucoamylase with compounds from Salacia reticulata.
Biochemistry, 49, 2010
|
|
5WUX
 | | TNFalpha-certolizumab Fab | | Descriptor: | Tumor necrosis factor alpha, heavy, light | | Authors: | Heo, Y.S, Lee, J.U. | | Deposit date: | 2016-12-21 | | Release date: | 2017-06-07 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Molecular Basis for the Neutralization of Tumor Necrosis Factor alpha by Certolizumab Pegol in the Treatment of Inflammatory Autoimmune Diseases
Int J Mol Sci, 18, 2017
|
|
4MH7
 | | Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC1896 | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, N-butyl-2-(butylamino)-4-[(trans-4-hydroxycyclohexyl)amino]-N-methylpyrimidine-5-carboxamide, ... | | Authors: | Zhang, W, McIver, A, Stashko, M.A, Deryckere, D, Branchford, B.R, Hunter, D, Kireev, D.B, Miley, M.J, Norris-Drouin, J, Stewart, W.M, Lee, M, Sather, S, Zhou, Y, DiPaola, J.A, Machius, M, Janzen, W.P, Earp, H.S, Graham, D.K, Frye, S, Wang, X. | | Deposit date: | 2013-08-29 | | Release date: | 2014-05-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Discovery of Mer specific tyrosine kinase inhibitors for the treatment and prevention of thrombosis.
J.Med.Chem., 56, 2013
|
|
8UAK
 | | Crystal structure of the catalytic domain of human PKC alpha (D463N, V568I, S657E) in complex with Darovasertib (NVP-LXS196) at 2.82-A resolution | | Descriptor: | (6M)-3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)pyridin-2-yl]-6-[3-(trifluoromethyl)pyridin-2-yl]pyrazine-2-carboxamide, Protein kinase C alpha type | | Authors: | Romanowski, M.J, Lam, J, Visser, M. | | Deposit date: | 2023-09-21 | | Release date: | 2024-01-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | Discovery of Darovasertib (NVP-LXS196), a Pan-PKC Inhibitor for the Treatment of Metastatic Uveal Melanoma.
J.Med.Chem., 67, 2024
|
|
7P3S
 | | Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 12 | | Descriptor: | GLYCEROL, Histone deacetylase, POTASSIUM ION, ... | | Authors: | Shaik, T.B, Romier, C. | | Deposit date: | 2021-07-08 | | Release date: | 2021-09-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.546 Å) | | Cite: | Synthesis, structure-activity relationships, cocrystallization and cellular characterization of novel smHDAC8 inhibitors for the treatment of schistosomiasis.
Eur.J.Med.Chem., 225, 2021
|
|
5LMK
 | | Structure of phopsho-CDK2-cyclin A in complex with an ATP-competitive inhibitor | | Descriptor: | 4-[4-[3-bromanyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide, Cyclin-A2, Cyclin-dependent kinase 2, ... | | Authors: | Echalier, A. | | Deposit date: | 2016-08-01 | | Release date: | 2017-01-25 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Explicit treatment of active-site waters enhances quantum mechanical/implicit solvent scoring: Inhibition of CDK2 by new pyrazolo[1,5-a]pyrimidines.
Eur J Med Chem, 126, 2016
|
|
5UOP
 | | CRYSTAL STRUCTURE OF THE PROTOTYPE FOAMY VIRUS INTASOME WITH A 2- PYRIDINONE AMINAL INHIBITOR (COMPOUND 18) | | Descriptor: | (1S,2S,5R)-8'-[(3-chloro-4-fluorophenyl)methyl]-2'-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]-6'-hydroxy-9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'H)-trione, GLYCEROL, INTEGRASE, ... | | Authors: | Klein, D.J. | | Deposit date: | 2017-02-01 | | Release date: | 2017-03-29 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Discovery and optimization of 2-pyridinone aminal integrase strand transfer inhibitors for the treatment of HIV.
Bioorg. Med. Chem. Lett., 27, 2017
|
|
5UOQ
 | | CRYSTAL STRUCTURE OF THE PROTOTYPE FOAMY VIRUS INTASOME WITH A 2- PYRIDINONE AMINAL INHIBITOR (COMPOUND 31) | | Descriptor: | (3R)-8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,7-trioxo-1,2',3',5,7,8,9,10-octahydro-2H-spiro[imidazo[5,1-a][2,6]naphthyridine-3,1'-indene]-7'-carbonitrile, GLYCEROL, INTEGRASE, ... | | Authors: | Klein, D.J. | | Deposit date: | 2017-02-01 | | Release date: | 2017-03-29 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Discovery and optimization of 2-pyridinone aminal integrase strand transfer inhibitors for the treatment of HIV.
Bioorg. Med. Chem. Lett., 27, 2017
|
|
7EVJ
 | | Crystal structure of CBP bromodomain liganded with 9c | | Descriptor: | 3-acetyl-1-((3-(1-cyclopropyl-1H-pyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl)carbamoyl)indolizin-7-yl dimethylcarbamate, CREB-binding protein, GLYCEROL, ... | | Authors: | Xiang, Q, Wang, C, Wu, T, Zhang, Y, Zhang, C, Luo, G, Wu, X, Shen, H, Xu, Y. | | Deposit date: | 2021-05-21 | | Release date: | 2022-02-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of 1-(Indolizin-3-yl)ethan-1-ones as CBP Bromodomain Inhibitors for the Treatment of Prostate Cancer.
J.Med.Chem., 65, 2022
|
|
8II0
 | | FACTOR INHIBITING HIF-1 ALPHA in complex with (5-(3-(3-chlorophenyl)isoxazol-5-yl)-3-hydroxypicolinoyl)glycine | | Descriptor: | 2-[[5-[3-(3-chlorophenyl)-1,2-oxazol-5-yl]-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid, GLYCEROL, Hypoxia-inducible factor 1-alpha inhibitor, ... | | Authors: | Nakashima, Y, Corner, T, Zhang, X, Schofield, C.J. | | Deposit date: | 2023-02-24 | | Release date: | 2024-02-28 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | A Small-Molecule Inhibitor of Factor Inhibiting HIF Binding to a Tyrosine-Flip Pocket for the Treatment of Obesity.
Angew.Chem.Int.Ed.Engl., 63, 2024
|
|
8IHZ
 | | FACTOR INHIBITING HIF-1 ALPHA in complex with (5-(1-(3-(4-chlorophenyl)propyl)-1H-1,2,3-triazol-4-yl)-3-hydroxypicolinoyl)glycine | | Descriptor: | 2-[[5-[1-[3-(4-chlorophenyl)propyl]-1,2,3-triazol-4-yl]-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid, Hypoxia-inducible factor 1-alpha inhibitor, SULFATE ION, ... | | Authors: | Nakashima, Y, Corner, T, Zhang, X, Schofield, C.J. | | Deposit date: | 2023-02-24 | | Release date: | 2024-02-28 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | A Small-Molecule Inhibitor of Factor Inhibiting HIF Binding to a Tyrosine-Flip Pocket for the Treatment of Obesity.
Angew.Chem.Int.Ed.Engl., 63, 2024
|
|
5DWU
 | | Beta common receptor in complex with a Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Cytokine receptor common subunit beta, Fab - Heavy Chain, ... | | Authors: | Dhagat, U, Parker, M.W. | | Deposit date: | 2015-09-23 | | Release date: | 2015-12-30 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3.97 Å) | | Cite: | CSL311, a novel, potent, therapeutic monoclonal antibody for the treatment of diseases mediated by the common beta chain of the IL-3, GM-CSF and IL-5 receptors.
Mabs, 8, 2016
|
|
5E5Q
 | | Racemic snakin-1 in P21/c | | Descriptor: | Snakin-1 | | Authors: | Yeung, H, Squire, C.J, Yosaatmadja, Y, Panjikar, S, Baker, E.N, Harris, P.W.R, Brimble, M.A. | | Deposit date: | 2015-10-09 | | Release date: | 2016-05-18 | | Last modified: | 2016-07-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Radiation Damage and Racemic Protein Crystallography Reveal the Unique Structure of the GASA/Snakin Protein Superfamily.
Angew.Chem.Int.Ed.Engl., 55, 2016
|
|
5E5Y
 | | Quasi-racemic snakin-1 in P1 before radiation damage | | Descriptor: | 1,2-ETHANEDIOL, D- snakin-1, FORMIC ACID, ... | | Authors: | Yeung, H, Squire, C.J, Yosaatmadja, Y, Panjikar, S, Baker, E.N, Harris, P.W.R, Brimble, M.A. | | Deposit date: | 2015-10-09 | | Release date: | 2016-05-18 | | Last modified: | 2016-07-20 | | Method: | X-RAY DIFFRACTION (1.506 Å) | | Cite: | Radiation Damage and Racemic Protein Crystallography Reveal the Unique Structure of the GASA/Snakin Protein Superfamily.
Angew.Chem.Int.Ed.Engl., 55, 2016
|
|
5EPM
 | |
4UWI
 | | Crystal structure of Aspergillus fumigatus N-myristoyl transferase in complex with myristoyl CoA and a pyrazole sulphonamide ligand | | Descriptor: | 2,6-dichloro-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA | | Authors: | Robinson, D.A, Brand, S, Norcross, N.R, Thompson, S, Harrison, J.R, Smith, V.C, Torrie, L.S, McElroy, S.P, Hallyburton, I, Norval, S, Stojanovski, L, Simeons, F.R.C, Frearson, J.A, Brenk, R, Fairlamb, A.H, Ferguson, M.A.J, Wyatt, P.G, Gilbert, I.H, Read, K.D. | | Deposit date: | 2014-08-12 | | Release date: | 2014-12-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Lead optimization of a pyrazole sulfonamide series of Trypanosoma brucei N-myristoyltransferase inhibitors: identification and evaluation of CNS penetrant compounds as potential treatments for stage 2 human African trypanosomiasis.
J. Med. Chem., 57, 2014
|
|
4UWJ
 | | Crystal structure of Aspergillus fumigatus N-myristoyl transferase in complex with myristoyl CoA and a capped pyrazole sulphonamide ligand | | Descriptor: | 2,6-dichloro-N-(difluoromethyl)-4-[3-(piperidin-4-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA | | Authors: | Robinson, D.A, Brand, S, Norcross, N.R, Thompson, S, Harrison, J.R, Smith, V.C, Torrie, L.S, McElroy, S.P, Hallyburton, I, Norval, S, Stojanovski, L, Simeons, F.R.C, Frearson, J.A, Brenk, R, Fairlamb, A.H, Ferguson, M.A.J, Wyatt, P.G, Gilbert, I.H, Read, K.D. | | Deposit date: | 2014-08-12 | | Release date: | 2014-12-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Lead optimization of a pyrazole sulfonamide series of Trypanosoma brucei N-myristoyltransferase inhibitors: identification and evaluation of CNS penetrant compounds as potential treatments for stage 2 human African trypanosomiasis.
J. Med. Chem., 57, 2014
|
|
3PP1
 | | Crystal Structure of the Human Mitogen-activated protein kinase kinase 1 (MEK 1) in complex with ligand and MgATP | | Descriptor: | 3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-5-[(2-fluoro-4-iodophenyl)amino]-8-methylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione, ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Dougan, D.R. | | Deposit date: | 2010-11-23 | | Release date: | 2011-02-23 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of TAK-733, a potent and selective MEK allosteric site inhibitor for the treatment of cancer.
Bioorg.Med.Chem.Lett., 21, 2011
|
|
6VG0
 | | CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC ISOCITRATE DEHYDROGENASE (IDH1) R132H MUTANT IN COMPLEX WITH NADPH and AGI-15056 | | Descriptor: | Isocitrate dehydrogenase [NADP] cytoplasmic, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, N~2~,N~4~-bis[(1R)-1-cyclopropylethyl]-6-[6-(trifluoromethyl)pyridin-2-yl]-1,3,5-triazine-2,4-diamine | | Authors: | Padyana, A, Jin, L. | | Deposit date: | 2020-01-07 | | Release date: | 2020-02-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Vorasidenib (AG-881): A First-in-Class, Brain-Penetrant Dual Inhibitor of Mutant IDH1 and 2 for Treatment of Glioma.
Acs Med.Chem.Lett., 11, 2020
|
|
