5MEC
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5AH9
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![BU of 5ah9 by Molmil](/molmil-images/mine/5ah9) | Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV- 1 Protease Inhibitors (II) | Descriptor: | (3R,3aS,4R,6aR)-4-(2-methoxyethoxy)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, PROTEASE | Authors: | Hohlfeld, K, Wegner, J.K, Kesteleyn, B, Linclau, B, Enstrom, O, Unge, J. | Deposit date: | 2015-02-05 | Release date: | 2015-05-06 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Disubstituted Bis-Thf Moieties as New P2 Ligands in Non-Peptidal HIV-1 Protease Inhibitors (II). J.Med.Chem., 58, 2015
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2W7R
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![BU of 2w7r by Molmil](/molmil-images/mine/2w7r) | Structure of the PDZ domain of Human Microtubule associated serine- threonine kinase 4 | Descriptor: | MICROTUBULE-ASSOCIATED SERINE/THREONINE-PROTEIN KINASE 4, PHOSPHATE ION | Authors: | Muniz, J.R.C, Elkins, J, Wang, J, Savitzky, P, Roos, A, Salah, E, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S. | Deposit date: | 2008-12-24 | Release date: | 2009-05-12 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Unusual Binding Interactions in Pdz Domain Crystal Structures Help Explain Binding Mechanisms. Protein Sci., 19, 2010
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8FIV
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5FKM
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![BU of 5fkm by Molmil](/molmil-images/mine/5fkm) | TetR(D) T103A mutant in complex with anhydrotetracycline and magnesium, I4(1)22 | Descriptor: | 5A,6-ANHYDROTETRACYCLINE, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Werten, S, Schneider, J, Palm, G.J, Hinrichs, W. | Deposit date: | 2015-10-17 | Release date: | 2016-04-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Modular Organisation of Inducer Recognition and Allostery in the Tetracycline Repressor FEBS J., 283, 2016
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8FIW
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![BU of 8fiw by Molmil](/molmil-images/mine/8fiw) | Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor Jun10221 | Descriptor: | 3C-like proteinase nsp5, N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide, N-([1,1'-biphenyl]-4-yl)-N-[(1S)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide | Authors: | Sacco, M, Wang, J, Chen, Y. | Deposit date: | 2022-12-16 | Release date: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.54 Å) | Cite: | Exploring diverse reactive warheads for the design of SARS-CoV-2 main protease inhibitors. Eur.J.Med.Chem., 259, 2023
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2VNN
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![BU of 2vnn by Molmil](/molmil-images/mine/2vnn) | Human BACE-1 in complex with 7-ethyl-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)-1- methyl-3,4-dihydro-1H-(1,2,5)thiadiazepino(3,4,5-hi)indole-9- carboxamide 2,2-dioxide | Descriptor: | BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide | Authors: | Charrier, N, Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, East, P, Hawkins, J, Howes, C, Hussain, I, Jeffrey, P, Maile, G, Matico, R, Mosley, J, Naylor, A, OBrien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. | Deposit date: | 2008-02-05 | Release date: | 2008-05-20 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Second Generation of Hydroxyethylamine Bace-1 Inhibitors: Optimizing Potency and Oral Bioavailability. J.Med.Chem., 51, 2008
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3WP1
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![BU of 3wp1 by Molmil](/molmil-images/mine/3wp1) | Phosphorylation-dependent interaction between tumor suppressors Dlg and Lgl | Descriptor: | Disks large homolog 4, Lethal(2) giant larvae protein homolog 2, SULFATE ION | Authors: | Zhu, J, Shang, Y, Wan, Q, Xia, Y, Chen, J, Du, Q, Zhang, M. | Deposit date: | 2014-01-08 | Release date: | 2014-03-19 | Last modified: | 2014-04-30 | Method: | X-RAY DIFFRACTION (2.804 Å) | Cite: | Phosphorylation-dependent interaction between tumor suppressors Dlg and Lgl Cell Res., 24, 2014
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4ZZO
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![BU of 4zzo by Molmil](/molmil-images/mine/4zzo) | Human ERK2 in complex with an irreversible inhibitor | Descriptor: | MITOGEN-ACTIVATED PROTEIN KINASE 1, N-[2-[[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide, SULFATE ION | Authors: | Ward, R.A, Colclough, N, Challinor, M, Debreczeni, J.E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, James, M, Jones, C.D, Jones, C.R, Renshaw, J, Roberts, K, Snow, L, Tonge, M, Yeung, K. | Deposit date: | 2015-04-10 | Release date: | 2015-05-27 | Last modified: | 2015-08-26 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Structure-Guided Design of Highly Selective and Potent Covalent Inhibitors of Erk1/2. J.Med.Chem., 58, 2015
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4IB5
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![BU of 4ib5 by Molmil](/molmil-images/mine/4ib5) | Structure of human protein kinase CK2 catalytic subunit in complex with a CK2beta-competitive cyclic peptide | Descriptor: | CHLORIDE ION, CK2beta-derived cyclic peptide, Casein kinase II subunit alpha, ... | Authors: | Raaf, J, Guerra, B, Neundorf, I, Bopp, B, Issinger, O.-G, Jose, J, Pietsch, M, Niefind, K. | Deposit date: | 2012-12-08 | Release date: | 2013-03-20 | Last modified: | 2013-06-05 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | First structure of protein kinase CK2 catalytic subunit with an effective CK2 beta-competitive ligand Acs Chem.Biol., 8, 2013
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4ZZV
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![BU of 4zzv by Molmil](/molmil-images/mine/4zzv) | Geotrichum candidum Cel7A apo structure at 1.4A | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CELLOBIOHYDROLASE I, ... | Authors: | Borisova, A.S, Stahlberg, J. | Deposit date: | 2015-04-14 | Release date: | 2015-09-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Sequencing, Biochemical Characterization, Crystal Structure and Molecular Dynamics of Cellobiohydrolase Cel7A from Geotrichum Candidum 3C. FEBS J., 282, 2015
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4QSC
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![BU of 4qsc by Molmil](/molmil-images/mine/4qsc) | Crystal structure of ATU4361 sugar transporter from Agrobacterium Fabrum C58, target efi-510558, with bound maltose | Descriptor: | ABC-TYPE SUGAR TRANSPORTER, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, alpha-D-glucopyranose-(1-4)-beta-D-glucopyranose | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Al Obaidi, N, Chamala, S, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Lafleur, J, Siedel, R.D, Hillerich, B, Love, J, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2014-07-03 | Release date: | 2014-07-23 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Crystal Structure of Maltoside Transporter Atu4361 from Agrobacterium Fabrum, Target Efi-510558 To be Published
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7JY0
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![BU of 7jy0 by Molmil](/molmil-images/mine/7jy0) | Structure of HbA with compound 9 | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 2-amino-3-{(1S)-1-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]ethoxy}quinoline-6-carboxamide, CARBON MONOXIDE, ... | Authors: | Jasti, J. | Deposit date: | 2020-08-28 | Release date: | 2021-01-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | PF-07059013: A Noncovalent Modulator of Hemoglobin for Treatment of Sickle Cell Disease. J.Med.Chem., 64, 2021
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4QPI
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![BU of 4qpi by Molmil](/molmil-images/mine/4qpi) | Crystal structure of hepatitis A virus | Descriptor: | CHLORIDE ION, Capsid protein VP1, Capsid protein VP2, ... | Authors: | Wang, X, Ren, J, Gao, Q, Hu, Z, Sun, Y, Li, X, Rowlands, D.J, Yin, W, Wang, J, Stuart, D.I, Rao, Z, Fry, E.E. | Deposit date: | 2014-06-23 | Release date: | 2014-10-15 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.01 Å) | Cite: | Hepatitis A virus and the origins of picornaviruses. Nature, 517, 2015
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6GLY
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![BU of 6gly by Molmil](/molmil-images/mine/6gly) | [FeFe]-hydrogenase CpI from Clostridium pasteurianum, variant C299A | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, IRON/SULFUR CLUSTER, Iron hydrogenase 1, ... | Authors: | Duan, J, Esselborn, J, Hofmann, E, Winkler, M, Happe, T. | Deposit date: | 2018-05-24 | Release date: | 2018-11-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Crystallographic and spectroscopic assignment of the proton transfer pathway in [FeFe]-hydrogenases. Nat Commun, 9, 2018
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3DEJ
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![BU of 3dej by Molmil](/molmil-images/mine/3dej) | Crystal Structures of Caspase-3 with Bound Isoquinoline-1,3,4-trione Derivative Inhibitors | Descriptor: | (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate, Caspase-3 | Authors: | Wu, J, Du, J, Li, J, Ding, J. | Deposit date: | 2008-06-10 | Release date: | 2008-09-02 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Isoquinoline-1,3,4-trione Derivatives Inactivate Caspase-3 by Generation of Reactive Oxygen Species J.Biol.Chem., 283, 2008
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5MR4
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![BU of 5mr4 by Molmil](/molmil-images/mine/5mr4) | Ligand-receptor complex. | Descriptor: | DI(HYDROXYETHYL)ETHER, FORMIC ACID, GDNF family receptor alpha-2, ... | Authors: | Sandmark, J, Oster, L, Aagaard, A, Roth, R.G, Dahl, G. | Deposit date: | 2016-12-21 | Release date: | 2018-01-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure and biophysical characterization of the human full-length neurturin-GFRa2 complex: A role for heparan sulfate in signaling. J. Biol. Chem., 293, 2018
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5FUL
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![BU of 5ful by Molmil](/molmil-images/mine/5ful) | Crystal Structure of Mus musculus Protein Arginine Methyltransferase 2 with SAH | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, CHLORIDE ION, ... | Authors: | Cura, V, Troffer-Charlier, N, Marechal, N, Bonnefond, L, Cavarelli, J. | Deposit date: | 2016-01-27 | Release date: | 2016-11-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Structural studies of protein arginine methyltransferase 2 reveal its interactions with potential substrates and inhibitors. FEBS J., 284, 2017
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5FQ9
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![BU of 5fq9 by Molmil](/molmil-images/mine/5fq9) | Crystal structure of the OXA10 with 1C | Descriptor: | (3R)-3-(cyclohexylcarbonylamino)-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid, ACETATE ION, BETA-LACTAMASE OXA-10, ... | Authors: | Brem, J, McDonough, M.A, Cain, R, Clifton, I, Fishwick, C.W.G, Schofield, C.J. | Deposit date: | 2015-12-08 | Release date: | 2016-08-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structural basis of metallo-beta-lactamase, serine-beta-lactamase and penicillin-binding protein inhibition by cyclic boronates. Nat Commun, 7, 2016
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2VNQ
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![BU of 2vnq by Molmil](/molmil-images/mine/2vnq) | Monoclinic form of IDI-1 | Descriptor: | IMIDAZOLE, ISOPENTENYL-DIPHOSPHATE DELTA-ISOMERASE, MANGANESE (II) ION, ... | Authors: | de Ruyck, J, Oudjama, Y, Wouters, J. | Deposit date: | 2008-02-06 | Release date: | 2008-03-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Monoclinic Form of Isopentenyl Diphosphate Isomerase: A Case of Polymorphism in Biomolecular Crystals. Acta Crystallogr.,Sect.F, 64, 2008
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6H26
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![BU of 6h26 by Molmil](/molmil-images/mine/6h26) | Rabbit muscle phosphoglycerate mutase | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Phosphoglycerate mutase | Authors: | Wisniewski, J, Barciszewski, J, Jaskolski, M, Rakus, D. | Deposit date: | 2018-07-13 | Release date: | 2019-07-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.288 Å) | Cite: | Rabbit muscle phosphoglycerate mutase To Be Published
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4QX2
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![BU of 4qx2 by Molmil](/molmil-images/mine/4qx2) | Cry3A Toxin structure obtained by injecting Bacillus thuringiensis cells in an XFEL beam, collecting data by serial femtosecond crystallographic methods and processing data with the cctbx.xfel software suite | Descriptor: | Pesticidal crystal protein cry3Aa | Authors: | Sawaya, M.R, Cascio, D, Gingery, M, Rodriguez, J, Goldschmidt, L, Colletier, J.-P, Messerschmidt, M, Boutet, S, Koglin, J.E, Williams, G.J, Brewster, A.S, Nass, K, Hattne, J, Botha, S, Doak, R.B, Shoeman, R.L, DePonte, D.P, Park, H.-W, Federici, B.A, Sauter, N.K, Schlichting, I, Eisenberg, D. | Deposit date: | 2014-07-17 | Release date: | 2014-08-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Protein crystal structure obtained at 2.9 angstrom resolution from injecting bacterial cells into an X-ray free-electron laser beam. Proc.Natl.Acad.Sci.USA, 111, 2014
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6GP5
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![BU of 6gp5 by Molmil](/molmil-images/mine/6gp5) | Beta-1,4-galactanase from Bacteroides thetaiotaomicron | Descriptor: | Arabinogalactan endo-beta-1,4-galactanase | Authors: | Hekelaar, J, Boger, M, Leeuwen van, S.S, Lammerts van Bueren, A, Dijkhuizen, L. | Deposit date: | 2018-06-05 | Release date: | 2018-12-26 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Structural and functional characterization of a family GH53 beta-1,4-galactanase from Bacteroides thetaiotaomicron that facilitates degradation of prebiotic galactooligosaccharides. J. Struct. Biol., 205, 2019
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7JXZ
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![BU of 7jxz by Molmil](/molmil-images/mine/7jxz) | Structure of HbA with compound (S)-4 | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 3-{(1S)-1-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]ethoxy}-5-(3-methyl-1H-pyrazol-4-yl)pyridin-2-amine, CARBON MONOXIDE, ... | Authors: | Jasti, J. | Deposit date: | 2020-08-28 | Release date: | 2021-01-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | PF-07059013: A Noncovalent Modulator of Hemoglobin for Treatment of Sickle Cell Disease. J.Med.Chem., 64, 2021
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2VNM
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![BU of 2vnm by Molmil](/molmil-images/mine/2vnm) | Human BACE-1 in complex with 3-(1,1-dioxidotetrahydro-2H-1,2-thiazin- 2-yl)-5-(ethylamino)-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)benzamide | Descriptor: | BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-3-(1,1-dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)benzamide | Authors: | Charrier, N, Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, East, P, Hawkins, J, Howes, C, Hussain, I, Jeffrey, P, Maile, G, Matico, R, Mosley, J, Naylor, A, OBrien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. | Deposit date: | 2008-02-05 | Release date: | 2008-05-20 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Second Generation of Hydroxyethylamine Bace-1 Inhibitors: Optimizing Potency and Oral Bioavailability. J.Med.Chem., 51, 2008
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