4K9H
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![BU of 4k9h by Molmil](/molmil-images/mine/4k9h) | Bace-1 inhibitor complex | Descriptor: | 1-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(trifluoromethyl)benzyl]amino}butan-2-yl]-6-oxo-5-(2-oxopyrrolidin-1-yl)-1,6-dihydropyridine-3-carboxamide, Beta-secretase 1 | Authors: | Jordan, S.R. | Deposit date: | 2013-04-19 | Release date: | 2013-07-10 | Last modified: | 2013-07-17 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity. Bioorg.Med.Chem.Lett., 23, 2013
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5WYR
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![BU of 5wyr by Molmil](/molmil-images/mine/5wyr) | Crystal structure and catalytic mechanism of the essential m1G37 tRNA methyltransferase TrmD from Pseudomonas aeruginosa | Descriptor: | SINEFUNGIN, tRNA (guanine-N(1)-)-methyltransferase | Authors: | Jaroensuk, J, Liew, C.W, Atichartpongkul, S, Chionh, Y.H, Wong, Y.H, Zhong, W.H, McBee, M.E, Thongdee, N, Prestwich, E.G, DeMott, M.S, Mongkolsuk, S, Dedon, P.C, Lescar, J, Fuangthong, M. | Deposit date: | 2017-01-15 | Release date: | 2017-12-20 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Crystal structure and catalytic mechanism of the essential m1G37 tRNA methyltransferase TrmD fromPseudomonas aeruginosa. Rna, 2019
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6XSW
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![BU of 6xsw by Molmil](/molmil-images/mine/6xsw) | Structure of the Notch3 NRR in complex with an antibody Fab Fragment | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Anti-N3 Fab Heavy Chain, ... | Authors: | Bard, J. | Deposit date: | 2020-07-16 | Release date: | 2021-07-21 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.98 Å) | Cite: | NOTCH3-targeted antibody drug conjugates regress tumors by inducing apoptosis in receptor cells and through transendocytosis into ligand cells. Cell Rep Med, 2, 2021
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6JKI
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![BU of 6jki by Molmil](/molmil-images/mine/6jki) | Crystal structure and catalytic mechanism of the essential m1G37 tRNA methyltransferase TrmD from Pseudomonas aeruginosa | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, MANGANESE (II) ION, ... | Authors: | Jaroensuk, J, Liew, C.W, Atichartpongkul, S, Chionh, Y.H, Wong, Y.H, Zhong, W.H, McBee, M.E, Thongdee, N, Prestwich, E.G, DeMott, M.S, Mongkolsuk, S, Dedon, P.C, Lescar, J, Fuangthong, M. | Deposit date: | 2019-03-01 | Release date: | 2019-07-03 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Crystal structure and catalytic mechanism of the essential m1G37 tRNA methyltransferase TrmD fromPseudomonas aeruginosa. Rna, 25, 2019
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4XKX
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![BU of 4xkx by Molmil](/molmil-images/mine/4xkx) | Crystal structure of BACE1 in complex with 2-aminooxazoline 3-azaxanthene inhibitor 28 | Descriptor: | (5S)-7-(2-fluoropyridin-3-yl)-3-(2-fluoropyridin-4-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine, Beta-secretase 1, GLYCEROL, ... | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2015-01-12 | Release date: | 2015-02-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Development of 2-aminooxazoline 3-azaxanthenes as orally efficacious beta-secretase inhibitors for the potential treatment of Alzheimer's disease. Bioorg.Med.Chem.Lett., 25, 2015
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8XJJ
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![BU of 8xjj by Molmil](/molmil-images/mine/8xjj) | Co-crystal structure of SOS-1 and a potent, selective and orally bioavailable SOS1 inhibitor RGT-018 | Descriptor: | 1,2-ETHANEDIOL, 5-[4-[[(1~{R})-1-[3-[bis(fluoranyl)methyl]-2-fluoranyl-phenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxidanylidene-pyrido[4,3-d]pyrimidin-8-yl]pyridine-2-carbonitrile, Son of sevenless homolog 1 | Authors: | Ren, X. | Deposit date: | 2023-12-21 | Release date: | 2024-08-14 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of RGT-018: a Potent, Selective and Orally Bioavailable SOS1 Inhibitor for KRAS-driven Cancers. Mol.Cancer Ther., 2024
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7REP
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![BU of 7rep by Molmil](/molmil-images/mine/7rep) | |
7REO
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![BU of 7reo by Molmil](/molmil-images/mine/7reo) | |
3FW3
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![BU of 3fw3 by Molmil](/molmil-images/mine/3fw3) | Crystal Structure of soluble domain of CA4 in complex with Dorzolamide | Descriptor: | (4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE, Carbonic anhydrase 4, SULFATE ION, ... | Authors: | Greasley, S.E, Ferre, R.A.A, Paz, R, Wickersham, J. | Deposit date: | 2009-01-16 | Release date: | 2009-12-01 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Thioether benzenesulfonamide inhibitors of carbonic anhydrases II and IV: structure-based drug design, synthesis, and biological evaluation. Bioorg.Med.Chem., 18, 2010
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3F7U
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![BU of 3f7u by Molmil](/molmil-images/mine/3f7u) | Crystal Structure of soluble domain of CA4 in complex with small molecule. | Descriptor: | Carbonic anhydrase 4, N-(3-methoxypropyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide, ZINC ION | Authors: | Pauly, T.A, Ferre, R.A.A, Greasley, S.E, Paz, R. | Deposit date: | 2008-11-10 | Release date: | 2009-09-22 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Thioether benzenesulfonamide inhibitors of carbonic anhydrases II and IV: structure-based drug design, synthesis, and biological evaluation. Bioorg.Med.Chem., 18, 2010
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3F7B
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![BU of 3f7b by Molmil](/molmil-images/mine/3f7b) | Crystal Structure of soluble domain of CA4 in complex with small molecule. | Descriptor: | Carbonic anhydrase 4, N-(2-phenylethyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide, ZINC ION | Authors: | Greasley, S.E, Ferre, R.A.A, Pauly, T.A, Paz, R. | Deposit date: | 2008-11-07 | Release date: | 2009-09-22 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Thioether benzenesulfonamide inhibitors of carbonic anhydrases II and IV: structure-based drug design, synthesis, and biological evaluation. Bioorg.Med.Chem., 18, 2010
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4NWW
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![BU of 4nww by Molmil](/molmil-images/mine/4nww) | |
4NWV
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![BU of 4nwv by Molmil](/molmil-images/mine/4nwv) | |
7CU2
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![BU of 7cu2 by Molmil](/molmil-images/mine/7cu2) | CRYSTAL STRUCTURE OF STREPTOMYCES ALBOGRISEOLUS FLAVIN-DEPENDENT TRYPTOPHAN 6-HALOGENASE THAL IN COMPLEX WITH REDUCED FAD | Descriptor: | DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, Tryptophan 6-halogenase | Authors: | Chitnumsub, P, Jaruwat, A, Phintha, A, Chaiyen, P. | Deposit date: | 2020-08-20 | Release date: | 2020-11-25 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Dissecting the low catalytic capability of flavin-dependent halogenases. J.Biol.Chem., 296, 2020
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7CU0
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![BU of 7cu0 by Molmil](/molmil-images/mine/7cu0) | Crystal structure of Streptomyces albogriseolus flavin-dependent tryptophan 6-halogenase Thal in complex with tryptophan | Descriptor: | TRYPTOPHAN, Tryptophan 6-halogenase | Authors: | Chitnumsub, P, Jaruwat, A, Phintha, A, Chaiyen, P. | Deposit date: | 2020-08-20 | Release date: | 2020-11-25 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Dissecting the low catalytic capability of flavin-dependent halogenases. J.Biol.Chem., 296, 2020
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7CU1
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![BU of 7cu1 by Molmil](/molmil-images/mine/7cu1) | CRYSTAL STRUCTURE OF STREPTOMYCES ALBOGRISEOLUS FLAVIN-DEPENDENT TRYPTOPHAN 6-HALOGENASE (THAL) IN COMPLEX WITH FAD and AMP | Descriptor: | ADENOSINE MONOPHOSPHATE, FLAVIN-ADENINE DINUCLEOTIDE, Tryptophan 6-halogenase | Authors: | Chitnumsub, P, Jaruwat, A, Phintha, A, Chaiyen, P. | Deposit date: | 2020-08-20 | Release date: | 2020-11-25 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Dissecting the low catalytic capability of flavin-dependent halogenases. J.Biol.Chem., 296, 2020
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6LQD
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![BU of 6lqd by Molmil](/molmil-images/mine/6lqd) | Structure of Enterovirus 71 in complex with NLD-22 | Descriptor: | 1-(2-azanylpyridin-4-yl)-3-[5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]pentyl]imidazolidin-2-one, Capsid protein VP1, Capsid protein VP2, ... | Authors: | Zhang, M, Sun, Y, Wang, X, Guo, Y, Rao, Z. | Deposit date: | 2020-01-13 | Release date: | 2020-03-11 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3.264 Å) | Cite: | Design, Synthesis, and Evaluation of Novel Enterovirus 71 Inhibitors as Therapeutic Drug Leads for the Treatment of Human Hand, Foot, and Mouth Disease. J.Med.Chem., 63, 2020
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6OAI
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![BU of 6oai by Molmil](/molmil-images/mine/6oai) | Crystal structure of P[6] rotavirus vp8* complexed with LNFPI | Descriptor: | Protease-sensitive outer capsid protein, alpha-L-fucopyranose-(1-2)-beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-beta-D-galactopyranose-(1-4)-beta-D-glucopyranose | Authors: | Xu, S, Liu, Y, Jiang, X, Kennedy, M.A. | Deposit date: | 2019-03-16 | Release date: | 2020-03-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Molecular basis of P[II] major human rotavirus VP8* domain recognition of histo-blood group antigens. Plos Pathog., 16, 2020
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3PP7
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![BU of 3pp7 by Molmil](/molmil-images/mine/3pp7) | Crystal structure of Leishmania mexicana pyruvate kinase in complex with the drug suramin, an inhibitor of glycolysis. | Descriptor: | 8,8'-[CARBONYLBIS[IMINO-3,1-PHENYLENECARBONYLIMINO(4-METHYL-3,1-PHENYLENE)CARBONYLIMINO]]BIS-1,3,5-NAPHTHALENETRISULFON IC ACID, GLYCEROL, POTASSIUM ION, ... | Authors: | Morgan, H.P, Auld, D.S, McNae, I.W, Nowicki, M.W, Michels, P.A.M, Fothergill-Gilmore, L.A, Walkinshaw, M.D. | Deposit date: | 2010-11-24 | Release date: | 2010-12-15 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | The trypanocidal drug suramin and other trypan blue mimetics are inhibitors of pyruvate kinases and bind to the adenosine site. J.Biol.Chem., 286, 2011
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3DX1
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![BU of 3dx1 by Molmil](/molmil-images/mine/3dx1) | Golgi alpha-Mannosidase II in complex with Mannostatin analog (1S,2S,3R,4R)-4-aminocyclopentane-1,2,3-triol | Descriptor: | (1S,2S,3R,4R)-4-aminocyclopentane-1,2,3-triol, (4R)-2-METHYLPENTANE-2,4-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Kuntz, D.A, Rose, D.R. | Deposit date: | 2008-07-23 | Release date: | 2009-07-07 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.21 Å) | Cite: | The molecular basis of inhibition of Golgi alpha-mannosidase II by mannostatin A. Chembiochem, 10, 2009
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3DX4
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![BU of 3dx4 by Molmil](/molmil-images/mine/3dx4) | Golgi alpha-Mannosidase II in complex with Mannostatin analog (1R,2R,3R,4S,5R)-4-amino-5-methoxycyclopentane-1,2,3-triol | Descriptor: | (1R,2R,3R,4S,5R)-4-amino-5-methoxycyclopentane-1,2,3-triol, (4R)-2-METHYLPENTANE-2,4-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Kuntz, D.A, Rose, D.R. | Deposit date: | 2008-07-23 | Release date: | 2009-07-07 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | The molecular basis of inhibition of Golgi alpha-mannosidase II by mannostatin A. Chembiochem, 10, 2009
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3DX0
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![BU of 3dx0 by Molmil](/molmil-images/mine/3dx0) | Golgi alpha-Mannosidase II in complex with Mannostatin A at pH 5.75 | Descriptor: | (1R,2R,3R,4S,5R)-4-AMINO-5-(METHYLTHIO)CYCLOPENTANE-1,2,3-TRIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Kuntz, D.A, Rose, D.R. | Deposit date: | 2008-07-23 | Release date: | 2009-07-07 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The molecular basis of inhibition of Golgi alpha-mannosidase II by mannostatin A. Chembiochem, 10, 2009
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3DX3
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![BU of 3dx3 by Molmil](/molmil-images/mine/3dx3) | Golgi alpha-Mannosidase II in complex with Mannostatin analog (1R,2R,3S,4R,5R)-5-aminocyclopentane-1,2,3,4-tetraol | Descriptor: | (1R,2R,3S,4R,5R)-5-aminocyclopentane-1,2,3,4-tetrol, (4R)-2-METHYLPENTANE-2,4-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Kuntz, D.A, Rose, D.R. | Deposit date: | 2008-07-23 | Release date: | 2009-07-07 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | The molecular basis of inhibition of Golgi alpha-mannosidase II by mannostatin A. Chembiochem, 10, 2009
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4KE0
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![BU of 4ke0 by Molmil](/molmil-images/mine/4ke0) | Crystal structure of BACE1 in complex with hydroxyethylamine-macrocyclic inhibitor 13 | Descriptor: | (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(16),12,14-trien-5-one, Beta-secretase 1, GLYCEROL, ... | Authors: | Whittington, D.A, Long, A.M, Li, V. | Deposit date: | 2013-04-25 | Release date: | 2013-07-03 | Last modified: | 2013-07-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity. Bioorg.Med.Chem.Lett., 23, 2013
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4DUS
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![BU of 4dus by Molmil](/molmil-images/mine/4dus) | Structure of Bace-1 (Beta-Secretase) in complex with N-((2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-((6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl)amino)butan-2-yl)acetamide | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | Authors: | Sickmier, E.A. | Deposit date: | 2012-02-22 | Release date: | 2012-10-10 | Last modified: | 2014-07-02 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A Potent and Orally Efficacious, Hydroxyethylamine-Based Inhibitor of beta-Secretase. ACS Med Chem Lett, 3, 2012
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