6DBN
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![BU of 6dbn by Molmil](/molmil-images/mine/6dbn) | Jak1 with compound 23 | Descriptor: | Tyrosine-protein kinase JAK1, [(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone | Authors: | Vajdos, F.F. | Deposit date: | 2018-05-03 | Release date: | 2018-08-29 | Last modified: | 2018-11-07 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841). J. Med. Chem., 61, 2018
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6D40
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6D3Y
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6DEM
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![BU of 6dem by Molmil](/molmil-images/mine/6dem) | |
6DEK
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6DER
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![BU of 6der by Molmil](/molmil-images/mine/6der) | Crystal structure of Candida albicans acetohydroxyacid synthase in complex with the herbicide metosulam | Descriptor: | (3Z)-4-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}-3-MERCAPTOPENT-3-EN-1-YL TRIHYDROGEN DIPHOSPHATE, 2-{3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-4-METHYL-2-OXO-2,3-DIHYDRO-1,3-THIAZOL-5-YL}ETHYL TRIHYDROGEN DIPHOSPHATE, Acetolactate synthase, ... | Authors: | Garcia, M.D, Guddat, L.W. | Deposit date: | 2018-05-12 | Release date: | 2018-09-26 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.126 Å) | Cite: | Commercial AHAS-inhibiting herbicides are promising drug leads for the treatment of human fungal pathogenic infections. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6D3X
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3WG5
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![BU of 3wg5 by Molmil](/molmil-images/mine/3wg5) | 1510-N membrane-bound stomatin-specific protease K138A mutant in complex with a substrate peptide under heat treatment | Descriptor: | 441aa long hypothetical nfeD protein, CHLORIDE ION, GLYCEROL, ... | Authors: | Yokoyama, H, Fujii, S, Matsui, I. | Deposit date: | 2013-07-26 | Release date: | 2013-10-23 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural and biochemical analysis of a thermostable membrane-bound stomatin-specific protease. J.Synchrotron Radiat., 20, 2013
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7K7L
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7K7Z
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2A1H
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![BU of 2a1h by Molmil](/molmil-images/mine/2a1h) | X-ray crystal structure of human mitochondrial branched chain aminotransferase (BCATm) complexed with gabapentin | Descriptor: | ACETIC ACID, PYRIDOXAL-5'-PHOSPHATE, [1-(AMINOMETHYL)CYCLOHEXYL]ACETIC ACID, ... | Authors: | Goto, M, Miyahara, I, Hirotsu, K, Conway, M, Yennawar, N, Islam, M.M, Hutson, S.M. | Deposit date: | 2005-06-20 | Release date: | 2005-09-06 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural determinants for branched-chain aminotransferase isozyme-specific inhibition by the anticonvulsant drug gabapentin. J.Biol.Chem., 280, 2005
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8C79
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![BU of 8c79 by Molmil](/molmil-images/mine/8c79) | Crystal structure of Leishmania donovani 6-Phosphogluconate Dehydrogenase complexed with NADPH | Descriptor: | 6-phosphogluconate dehydrogenase, decarboxylating, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Fritz-Wolf, K, Berneburg, I, Rahlfs, S, Becker, K. | Deposit date: | 2023-01-13 | Release date: | 2023-05-24 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structure of Leishmania donovani 6-Phosphogluconate Dehydrogenase and Inhibition by Phosphine Gold(I) Complexes: A Potential Approach to Leishmaniasis Treatment. Int J Mol Sci, 24, 2023
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1UQX
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6KK0
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![BU of 6kk0 by Molmil](/molmil-images/mine/6kk0) | Crystal structure of PDE4D catalytic domain complexed with compound 4e | Descriptor: | 7-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-9-yl]oxyheptanoic acid, 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 (2.20008755 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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6KRO
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![BU of 6kro by Molmil](/molmil-images/mine/6kro) | Tankyrase-2 in complex with RK-582 | Descriptor: | 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-fluoranyl-1-methyl-1'-(8-methyl-4-oxidanylidene-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one, GLYCEROL, PHOSPHATE ION, ... | Authors: | Niwa, H, Shirai, F, Sato, S, Tsumura, T, Okue, M, Shirouzu, M, Seimiya, H, Umehara, T. | Deposit date: | 2019-08-22 | Release date: | 2020-04-01 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Design and Discovery of an Orally Efficacious Spiroindolinone-Based Tankyrase Inhibitor for the Treatment of Colon Cancer. J.Med.Chem., 63, 2020
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1KT8
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![BU of 1kt8 by Molmil](/molmil-images/mine/1kt8) | HUMAN BRANCHED CHAIN AMINO ACID AMINOTRANSFERASE (MITOCHONDRIAL): THREE DIMENSIONAL STRUCTURE OF ENZYME IN ITS KETIMINE FORM WITH THE SUBSTRATE L-ISOLEUCINE | Descriptor: | ACETIC ACID, BRANCHED-CHAIN AMINO ACID AMINOTRANSFERASE, MITOCHONDRIAL, ... | Authors: | Yennawar, N.H, Conway, M.E, Yennawar, H.P, Farber, G.K, Hutson, S.M. | Deposit date: | 2002-01-15 | Release date: | 2002-11-20 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structures of human mitochondrial branched chain aminotransferase reaction intermediates: ketimine and pyridoxamine phosphate forms Biochemistry, 41, 2002
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1KTA
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![BU of 1kta by Molmil](/molmil-images/mine/1kta) | HUMAN BRANCHED CHAIN AMINO ACID AMINOTRANSFERASE : THREE DIMENSIONAL STRUCTURE OF THE ENZYME IN ITS PYRIDOXAMINE PHOSPHATE FORM. | Descriptor: | 3-METHYL-2-OXOBUTANOIC ACID, 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, ACETIC ACID, ... | Authors: | Yennawar, N.H, Conway, M.E, Yennawar, H.P, Farber, G.K, Hutson, S.M. | Deposit date: | 2002-01-15 | Release date: | 2002-11-20 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structures of human mitochondrial branched chain aminotransferase reaction intermediates: ketimine and pyridoxamine phosphate forms Biochemistry, 41, 2002
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2CHH
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![BU of 2chh by Molmil](/molmil-images/mine/2chh) | RALSTONIA SOLANACEARUM HIGH-AFFINITY MANNOSE-BINDING LECTIN | Descriptor: | CALCIUM ION, PROTEIN RSC3288, UNKNOWN ATOM OR ION, ... | Authors: | Mitchell, E.P, Wimmerova, M, Imberty, A. | Deposit date: | 2006-03-15 | Release date: | 2006-03-16 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | A new Ralstonia solanacearum high-affinity mannose-binding lectin RS-IIL structurally resembling the Pseudomonas aeruginosa fucose-specific lectin PA-IIL. Mol. Microbiol., 52, 2004
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6OAF
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![BU of 6oaf by Molmil](/molmil-images/mine/6oaf) | Sudan virus nucleoprotein core domain in complex with VP35 chaperoning peptide | Descriptor: | Polymerase cofactor VP35,Nucleoprotein | Authors: | Landeras-Bueno, S, Oda, S, Norris, M.J, Li Salie, Z, Ollmann Saphire, E. | Deposit date: | 2019-03-15 | Release date: | 2019-08-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Sudan Ebolavirus VP35-NP Crystal Structure Reveals a Potential Target for Pan-Filovirus Treatment. Mbio, 10, 2019
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5MY6
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![BU of 5my6 by Molmil](/molmil-images/mine/5my6) | Crystal structure of a HER2-Nb complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | Authors: | Sterckx, Y.G.-J, D'Huyvetter, M, Devoogdt, N. | Deposit date: | 2017-01-25 | Release date: | 2017-08-09 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.246 Å) | Cite: | (131)I-labeled Anti-HER2 Camelid sdAb as a Theranostic Tool in Cancer Treatment. Clin. Cancer Res., 23, 2017
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7RFR
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![BU of 7rfr by Molmil](/molmil-images/mine/7rfr) | Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor | Descriptor: | (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | Authors: | Gajiwala, K.S, Ferre, R.A, Liu, W, Stewart, A.E. | Deposit date: | 2021-07-14 | Release date: | 2021-11-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.626 Å) | Cite: | An oral SARS-CoV-2 M pro inhibitor clinical candidate for the treatment of COVID-19. Science, 374, 2021
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7RFU
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![BU of 7rfu by Molmil](/molmil-images/mine/7rfu) | Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor | Descriptor: | (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-[N-(methanesulfonyl)-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | Authors: | Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | Deposit date: | 2021-07-14 | Release date: | 2021-11-10 | Last modified: | 2022-01-05 | Method: | X-RAY DIFFRACTION (2.498 Å) | Cite: | An oral SARS-CoV-2 M pro inhibitor clinical candidate for the treatment of COVID-19. Science, 374, 2021
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7RFW
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![BU of 7rfw by Molmil](/molmil-images/mine/7rfw) | Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | Authors: | Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | Deposit date: | 2021-07-14 | Release date: | 2021-11-10 | Last modified: | 2022-01-05 | Method: | X-RAY DIFFRACTION (1.729 Å) | Cite: | An oral SARS-CoV-2 M pro inhibitor clinical candidate for the treatment of COVID-19. Science, 374, 2021
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7RFS
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![BU of 7rfs by Molmil](/molmil-images/mine/7rfs) | Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | Authors: | Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | Deposit date: | 2021-07-14 | Release date: | 2021-11-10 | Last modified: | 2022-01-05 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | An oral SARS-CoV-2 M pro inhibitor clinical candidate for the treatment of COVID-19. Science, 374, 2021
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5HCL
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![BU of 5hcl by Molmil](/molmil-images/mine/5hcl) | Crystal Structure of the first bromodomain of BRD4 in complex with DMA | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N},~{N}-dimethylethanamide | Authors: | Dong, J, Weber, F.E, Caflisch, A. | Deposit date: | 2016-01-04 | Release date: | 2017-01-25 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | N,N Dimethylacetamide a drug excipient that acts as bromodomain ligand for osteoporosis treatment. Sci Rep, 7, 2017
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