8UPS
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![BU of 8ups by Molmil](/molmil-images/mine/8ups) | Structure of SARS-Cov2 3CLPro in complex with Compound 5 | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, PHOSPHATE ION | Authors: | Wu, Y, Qiang, D, Zhuang, N, Krishnamurthy, H, Klein, D.J. | Deposit date: | 2023-10-23 | Release date: | 2024-03-06 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic. J.Med.Chem., 67, 2024
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8UTE
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![BU of 8ute by Molmil](/molmil-images/mine/8ute) | Structure of SARS-Cov2 3CLPro in complex with Compound 27 | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S)-6,6-difluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate | Authors: | Krishnamurthy, H, Zhuang, N, Qiang, D, Wu, Y, Klein, D.J. | Deposit date: | 2023-10-31 | Release date: | 2024-03-06 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic. J.Med.Chem., 67, 2024
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7JWT
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![BU of 7jwt by Molmil](/molmil-images/mine/7jwt) | Crystal structure of human ALDH1A1 bound to compound (R)-28 | Descriptor: | 6-{[(1R)-1-(3-hydroxyphenyl)ethyl]sulfanyl}-1-methyl-5-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, CHLORIDE ION, Retinal dehydrogenase 1, ... | Authors: | Hurley, T.D, Buchman, C. | Deposit date: | 2020-08-26 | Release date: | 2020-12-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Development of 2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one inhibitors of aldehyde dehydrogenase 1A (ALDH1A) as potential adjuncts to ovarian cancer chemotherapy. Eur.J.Med.Chem., 211, 2020
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1BI6
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![BU of 1bi6 by Molmil](/molmil-images/mine/1bi6) | NMR STRUCTURE OF BROMELAIN INHIBITOR VI FROM PINEAPPLE STEM | Descriptor: | BROMELAIN INHIBITOR VI | Authors: | Hatano, K.-I. | Deposit date: | 1995-12-07 | Release date: | 1996-04-03 | Last modified: | 2017-11-29 | Method: | SOLUTION NMR | Cite: | Solution structure of bromelain inhibitor IV from pineapple stem: structural similarity with Bowman-Birk trypsin/chymotrypsin inhibitor from soybean. Biochemistry, 35, 1996
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7JWS
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![BU of 7jws by Molmil](/molmil-images/mine/7jws) | Crystal structure of human ALDH1A1 bound to compound (R)-28 | Descriptor: | 1-methyl-5-phenyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, CHLORIDE ION, Retinal dehydrogenase 1, ... | Authors: | Hurley, T.D, Buchman, C. | Deposit date: | 2020-08-26 | Release date: | 2020-12-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Development of 2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one inhibitors of aldehyde dehydrogenase 1A (ALDH1A) as potential adjuncts to ovarian cancer chemotherapy. Eur.J.Med.Chem., 211, 2020
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7JY1
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![BU of 7jy1 by Molmil](/molmil-images/mine/7jy1) | Structure of HbA with compound 19 | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, CARBON MONOXIDE, Hemoglobin subunit alpha, ... | Authors: | Jasti, J. | Deposit date: | 2020-08-28 | Release date: | 2021-01-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | PF-07059013: A Noncovalent Modulator of Hemoglobin for Treatment of Sickle Cell Disease. J.Med.Chem., 64, 2021
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8WOW
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![BU of 8wow by Molmil](/molmil-images/mine/8wow) | Crystal structure of Arabidopsis thaliana UDP-glucose 4-epimerase 2 (AtUGE2) complexed with UDP, I160L/G233A mutant | Descriptor: | NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SULFATE ION, UDP-glucose 4-epimerase 2, ... | Authors: | Matsumoto, M, Umezawa, A, Kotake, T, Fushinobu, S. | Deposit date: | 2023-10-08 | Release date: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Cytosolic UDP-L-arabinose synthesis by bifunctional UDP-glucose 4-epimerases in Arabidopsis. Plant J., 2024
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8WOV
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![BU of 8wov by Molmil](/molmil-images/mine/8wov) | Crystal structure of Arabidopsis thaliana UDP-glucose 4-epimerase 2 (AtUGE2) complexed with UDP, G233A mutant | Descriptor: | NICOTINAMIDE-ADENINE-DINUCLEOTIDE, UDP-glucose 4-epimerase 2, URIDINE-5'-DIPHOSPHATE | Authors: | Matsumoto, M, Umezawa, A, Kotake, T, Fushinobu, S. | Deposit date: | 2023-10-07 | Release date: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Cytosolic UDP-L-arabinose synthesis by bifunctional UDP-glucose 4-epimerases in Arabidopsis. Plant J., 2024
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1CK6
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![BU of 1ck6 by Molmil](/molmil-images/mine/1ck6) | BINDING MODE OF SALICYLHYDROXAMIC ACID TO ARTHROMYCES RAMOSUS PEROXIDASE | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, PROTEIN (PEROXIDASE), ... | Authors: | Fukuyama, K, Itakura, H. | Deposit date: | 1999-04-28 | Release date: | 1999-12-29 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Binding of salicylhydroxamic acid and several aromatic donor molecules to Arthromyces ramosus peroxidase, investigated by X-ray crystallography, optical difference spectroscopy, NMR relaxation, molecular dynamics, and kinetics. Biochemistry, 38, 1999
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2W3I
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![BU of 2w3i by Molmil](/molmil-images/mine/2w3i) | Crystal Structure of FXa in complex with 4,4-disubstituted pyrrolidine-1,2-dicarboxamide inhibitor 2 | Descriptor: | (2R,4S)-N^1^-(4-chlorophenyl)-4-(2,4-difluorophenyl)-4-hydroxy-N^2^-(2-oxo-2H-1,3'-bipyridin-6'-yl)pyrrolidine-1,2-dicarboxamide, CALCIUM ION, COAGULATION FACTOR X, ... | Authors: | Zhang, E, Mochalkin, I, Casimiro-Garcia, A, Van Huis, C.A. | Deposit date: | 2008-11-12 | Release date: | 2009-04-07 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Exploration of 4,4-Disubstituted Pyrrolidine-1,2-Dicarboxamides as Potent, Orally Active Factor Xa Inhibitors with Extended Duration of Action. Bioorg.Med.Chem., 17, 2009
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1MWE
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![BU of 1mwe by Molmil](/molmil-images/mine/1mwe) | |
5T8F
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![BU of 5t8f by Molmil](/molmil-images/mine/5t8f) | p110delta/p85alpha with taselisib (GDC-0032) | Descriptor: | 2-methyl-2-(4-{2-[3-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-1H-pyrazol-1-yl)propanamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Moertl, M, Steinbacher, S, Eigenbrot, C. | Deposit date: | 2016-09-07 | Release date: | 2017-01-11 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.91 Å) | Cite: | Structure-Based Design of Tricyclic NF-kappa B Inducing Kinase (NIK) Inhibitors That Have High Selectivity over Phosphoinositide-3-kinase (PI3K). J. Med. Chem., 60, 2017
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5T8O
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![BU of 5t8o by Molmil](/molmil-images/mine/5t8o) | Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to Imidazobenzoxepin Compound 3 | Descriptor: | 10-(3-methyl-3-oxidanyl-but-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION | Authors: | Smith, M.A, McEwan, P, Hymowitz, S.G. | Deposit date: | 2016-09-08 | Release date: | 2017-01-11 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Structure-Based Design of Tricyclic NF-kappa B Inducing Kinase (NIK) Inhibitors That Have High Selectivity over Phosphoinositide-3-kinase (PI3K). J. Med. Chem., 60, 2017
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5TEE
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![BU of 5tee by Molmil](/molmil-images/mine/5tee) | Crystal structure of Gemin5 WD40 repeats in apo form | Descriptor: | GLYCEROL, Gem-associated protein 5, SODIUM ION, ... | Authors: | Chao, X, Tempel, W, Bian, C, Cerovina, T, He, H, Walker, J.R, Seitova, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | Deposit date: | 2016-09-21 | Release date: | 2016-10-19 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structural insights into Gemin5-guided selection of pre-snRNAs for snRNP assembly. Genes Dev., 30, 2016
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5T8P
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![BU of 5t8p by Molmil](/molmil-images/mine/5t8p) | Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to benzoxepin compound 2 | Descriptor: | 6,7-dihydrothieno[4,5]oxepino[1,2-~{c}]pyridine-2-carboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION | Authors: | Smith, M.A, McEwan, P.A. | Deposit date: | 2016-09-08 | Release date: | 2017-01-11 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Structure-Based Design of Tricyclic NF-kappa B Inducing Kinase (NIK) Inhibitors That Have High Selectivity over Phosphoinositide-3-kinase (PI3K). J. Med. Chem., 60, 2017
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5TR6
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![BU of 5tr6 by Molmil](/molmil-images/mine/5tr6) | Discovery of TAK-659, an Orally Available Investigational Inhibitor of Spleen Tyrosine Kinase (SYK) | Descriptor: | 1,2-ETHANEDIOL, 6-{[(1R,2S)-2-aminocyclohexyl]amino}-7-fluoro-4-(1-methyl-1H-pyrazol-4-yl)-1,2-dihydro-3H-pyrrolo[3,4-c]pyridin-3-one, Tyrosine-protein kinase SYK | Authors: | Yano, J, Jennings, A, Lam, B, Hoffman, I.D. | Deposit date: | 2016-10-25 | Release date: | 2016-11-30 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Discovery of TAK-659 an orally available investigational inhibitor of Spleen Tyrosine Kinase (SYK). Bioorg. Med. Chem. Lett., 26, 2016
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5V4U
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![BU of 5v4u by Molmil](/molmil-images/mine/5v4u) | |
5T5X
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5TEF
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![BU of 5tef by Molmil](/molmil-images/mine/5tef) | Crystal structure of Gemin5 WD40 repeats in complex with m7GpppG | Descriptor: | 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-GUANOSINE, GLYCEROL, Gem-associated protein 5, ... | Authors: | Chao, X, Tempel, W, Bian, C, He, H, Cerovina, T, Seitova, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | Deposit date: | 2016-09-21 | Release date: | 2016-10-19 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural insights into Gemin5-guided selection of pre-snRNAs for snRNP assembly. Genes Dev., 30, 2016
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5T8Q
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5TT7
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![BU of 5tt7 by Molmil](/molmil-images/mine/5tt7) | Discovery of TAK-659, an Orally Available Investigational Inhibitor of Spleen Tyrosine Kinase (SYK) | Descriptor: | 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-one, Tyrosine-protein kinase SYK | Authors: | Yano, J, Jennings, A, Lam, B, Hoffman, I.D. | Deposit date: | 2016-11-01 | Release date: | 2016-11-30 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Discovery of TAK-659 an orally available investigational inhibitor of Spleen Tyrosine Kinase (SYK). Bioorg. Med. Chem. Lett., 26, 2016
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5THA
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![BU of 5tha by Molmil](/molmil-images/mine/5tha) | Gemin5 WD40 repeats in complex with a guanosyl moiety | Descriptor: | DIGUANOSINE-5'-TRIPHOSPHATE, Gem-associated protein 5, UNKNOWN ATOM OR ION | Authors: | Chao, X, Tempel, W, Bian, C, Cerovina, T, He, H, Seitova, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | Deposit date: | 2016-09-29 | Release date: | 2016-10-19 | Last modified: | 2022-12-21 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural insights into Gemin5-guided selection of pre-snRNAs for snRNP assembly. Genes Dev., 30, 2016
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5WJJ
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![BU of 5wjj by Molmil](/molmil-images/mine/5wjj) | Structure-based Design, Synthesis, and Biological Evaluation of Imidazo[1,2-b]pyridazine-based p38 MAP Kinase Inhibitors | Descriptor: | Mitogen-activated protein kinase 14, N-{4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl}-2-methyl-1-oxo-1lambda~5~-pyridine-4-carboxamide | Authors: | Snell, G.P, Okada, K, Bragstad, K, Sang, B.-C. | Deposit date: | 2017-07-23 | Release date: | 2018-01-17 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure-based design, synthesis, and biological evaluation of imidazo[1,2-b]pyridazine-based p38 MAP kinase inhibitors. Bioorg. Med. Chem., 26, 2018
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7XY8
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![BU of 7xy8 by Molmil](/molmil-images/mine/7xy8) | Crystal structure of antibody Fab fragment in complex with CD147(EMMPIRIN) | Descriptor: | Isoform 2 of Basigin, heavy chain, light chain | Authors: | Nakamura, K, Amano, M, Yoneda, K, Suzuki, M, Fukuchi, K. | Deposit date: | 2022-06-01 | Release date: | 2022-11-23 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Novel Antibody Exerts Antitumor Effect through Downregulation of CD147 and Activation of Multiple Stress Signals. J Oncol, 2022, 2022
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6K72
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![BU of 6k72 by Molmil](/molmil-images/mine/6k72) | eIF2(aP) - eIF2B complex | Descriptor: | Eukaryotic translation initiation factor 2 subunit 1, Eukaryotic translation initiation factor 2 subunit 2, Eukaryotic translation initiation factor 2 subunit 3, ... | Authors: | Kashiwagi, K, Yokoyama, T, Ito, T. | Deposit date: | 2019-06-05 | Release date: | 2019-07-10 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (4.6 Å) | Cite: | Structural basis for eIF2B inhibition in integrated stress response. Science, 364, 2019
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