8EZV
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![BU of 8ezv by Molmil](/molmil-images/mine/8ezv) | SARS-CoV-2 Main Protease (Mpro) in Complex with ML2006a | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | Deposit date: | 2022-11-01 | Release date: | 2023-10-11 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations. Sci Transl Med, 16, 2024
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8F4Y
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![BU of 8f4y by Molmil](/molmil-images/mine/8f4y) | Crystal Structure of SARS-CoV-2 2'-O-Methyltransferase in Complex with Compound 5a covalently bound to nsp16 and nsp10 | Descriptor: | 2'-O-methyltransferase, 4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-6-(trifluoromethyl)pyrimidin-2-ol, 4-[2-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)pyrimidin-2-ol, ... | Authors: | Minasov, G, Shuvalova, L, Brunzelle, J.S, Rosas-Lemus, M, Kiryukhina, O, Satchell, K.J.F, Center for Structural Biology of Infectious Diseases (CSBID) | Deposit date: | 2022-11-11 | Release date: | 2023-10-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Discovery of a Druggable, Cryptic Pocket in SARS-CoV-2 nsp16 Using Allosteric Inhibitors. Acs Infect Dis., 9, 2023
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8EZZ
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![BU of 8ezz by Molmil](/molmil-images/mine/8ezz) | SARS-CoV-2 Main Protease (Mpro) in Complex with ML2006a2 | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-(3,3-difluoroazetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, CHLORIDE ION | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | Deposit date: | 2022-11-01 | Release date: | 2023-10-11 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations. Sci Transl Med, 16, 2024
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8F2D
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![BU of 8f2d by Molmil](/molmil-images/mine/8f2d) | SARS-CoV-2 Main Protease (Mpro) in Complex with ML4006a | Descriptor: | (1R,2S,5S)-N-[(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-(2-oxopiperidin-1-yl)butan-2-yl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, CHLORIDE ION | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | Deposit date: | 2022-11-07 | Release date: | 2023-10-11 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations. Sci Transl Med, 16, 2024
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5E3X
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![BU of 5e3x by Molmil](/molmil-images/mine/5e3x) | Crystal structure of thermostable Carboxypeptidase (FisCP) from Fervidobacterium Islandicum AW-1 | Descriptor: | COBALT (II) ION, Thermostable carboxypeptidase 1 | Authors: | Dhanasingh, I, Lee, Y.-J, Lee, D.W, Lee, S.H. | Deposit date: | 2015-10-05 | Release date: | 2016-02-10 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.197 Å) | Cite: | Biochemical and structural characterization of a keratin-degrading M32 carboxypeptidase from Fervidobacterium islandicum AW-1 Biochem.Biophys.Res.Commun., 468, 2015
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1IZI
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![BU of 1izi by Molmil](/molmil-images/mine/1izi) | Inhibitor of HIV protease with unusual binding mode potently inhibiting multi-resistant protease mutants | Descriptor: | CHLORIDE ION, proteinase, {(1S)-1-BENZYL-4-[3-CARBAMOYL-1-(1-CARBAMOYL-2-PHENYL-ETHYLCARBAMOYL)-(S)-PROPYLCARBAMOYL]-2-OXO-5-PHENYL-PENTYL}-CARBAMIC ACID TERT-BUTYL ESTER | Authors: | Weber, J, Mesters, J.R, Lepsik, M, Prejdova, J, Svec, M, Sponarova, J, Mlcochova, P, Skalicka, K, Strisovsky, K, Uhlikova, T, Soucek, M, Machala, L, Stankova, M, Vondrasek, J, Klimkait, T, Kraeusslich, H.-G, Hilgenfeld, R, Konvalinka, J. | Deposit date: | 2002-10-02 | Release date: | 2002-12-23 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Unusual Binding Mode of an HIV-1 Protease Inhibitor Explains its Potency against Multi-drug-resistant Virus Strains J.MOL.BIOL., 324, 2002
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8F4S
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![BU of 8f4s by Molmil](/molmil-images/mine/8f4s) | Crystal Structure of the SARS-CoV-2 2'-O-Methyltransferase with Compound 5a bound to the Cryptic Pocket of nsp16 | Descriptor: | 2'-O-methyltransferase, 4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-6-(trifluoromethyl)pyrimidin-2-ol, FORMIC ACID, ... | Authors: | Minasov, G, Shuvalova, L, Brunzelle, J.S, Rosas-Lemus, M, Kiryukhina, O, Satchell, K.J.F, Center for Structural Biology of Infectious Diseases (CSBID) | Deposit date: | 2022-11-11 | Release date: | 2023-10-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery of a Druggable, Cryptic Pocket in SARS-CoV-2 nsp16 Using Allosteric Inhibitors. Acs Infect Dis., 9, 2023
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8F02
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![BU of 8f02 by Molmil](/molmil-images/mine/8f02) | SARS-CoV-2 Main Protease (Mpro) in Complex with ML2006a4 | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-(3,3-dimethylazetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | Deposit date: | 2022-11-01 | Release date: | 2023-10-11 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations. Sci Transl Med, 16, 2024
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8F2C
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![BU of 8f2c by Molmil](/molmil-images/mine/8f2c) | SARS-CoV-2 Main Protease (Mpro) in Complex with ML3006a | Descriptor: | (1R,2S,5S)-N-[(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-1-yl)butan-2-yl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, CHLORIDE ION | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | Deposit date: | 2022-11-07 | Release date: | 2023-10-11 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations. Sci Transl Med, 16, 2024
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1IDY
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![BU of 1idy by Molmil](/molmil-images/mine/1idy) | |
4WVU
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![BU of 4wvu by Molmil](/molmil-images/mine/4wvu) | CRYSTAL STRUCTURE OF XIAP-BIR2 DOMAIN COMPLEXED WITH LIGAND BOUND | Descriptor: | 3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDIN-13-IUM, E3 ubiquitin-protein ligase XIAP, GLYCEROL, ... | Authors: | Pokross, M.E. | Deposit date: | 2014-11-07 | Release date: | 2015-03-04 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | The Discovery of Macrocyclic XIAP Antagonists from a DNA-Programmed Chemistry Library, and Their Optimization To Give Lead Compounds with in Vivo Antitumor Activity. J.Med.Chem., 58, 2015
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8F1F
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![BU of 8f1f by Molmil](/molmil-images/mine/8f1f) | Structure of K48-linked tri-ubiquitin in complex with cyclic peptide | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, Non-proteinogenic cyclic peptide (inhibitor), ... | Authors: | Lubkowski, J, Fushman, D, Lemma, B. | Deposit date: | 2022-11-05 | Release date: | 2023-11-01 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Mechanism of selective recognition of Lys48-linked polyubiquitin by macrocyclic peptide inhibitors of proteasomal degradation. Nat Commun, 14, 2023
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4X6M
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![BU of 4x6m by Molmil](/molmil-images/mine/4x6m) | |
4X6N
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![BU of 4x6n by Molmil](/molmil-images/mine/4x6n) | |
5B7Y
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![BU of 5b7y by Molmil](/molmil-images/mine/5b7y) | Crystal Structure of Hyperthermophilic Thermotoga maritima L-Ketose-3-Epimerase with Co2+ | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, COBALT (II) ION, ... | Authors: | Cao, T.P, Shin, S.M, Lee, D.W, Lee, S.H. | Deposit date: | 2016-06-10 | Release date: | 2017-03-15 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | TM0416, a Hyperthermophilic Promiscuous Nonphosphorylated Sugar Isomerase, Catalyzes Various C5and C6Epimerization Reactions Appl. Environ. Microbiol., 83, 2017
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8EUM
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![BU of 8eum by Molmil](/molmil-images/mine/8eum) | MicroED structure of an Aeropyrum pernix protoglobin mutant | Descriptor: | FE (III) ION, IMIDAZOLE, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Danelius, E, Gonen, T, Unge, J.T. | Deposit date: | 2022-10-18 | Release date: | 2023-11-08 | Last modified: | 2024-05-22 | Method: | ELECTRON CRYSTALLOGRAPHY (2.1 Å) | Cite: | MicroED Structure of a Protoglobin Reactive Carbene Intermediate. J.Am.Chem.Soc., 145, 2023
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6YBL
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![BU of 6ybl by Molmil](/molmil-images/mine/6ybl) | Structure of MBP-Mcl-1 in complex with compound 9m | Descriptor: | (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | Authors: | Dokurno, P, Surgenor, A.E, Murray, J.B. | Deposit date: | 2020-03-17 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor. J.Med.Chem., 63, 2020
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6YCF
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![BU of 6ycf by Molmil](/molmil-images/mine/6ycf) | Structure the bromelain protease from Ananas comosus in complex with the E64 inhibitor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CITRIC ACID, FBSB, ... | Authors: | Azarkan, M, Charlier, P, Herman, R, Delbrassine, F, Sauvage, E, M Rabet, N, Calvo Esposito, R, Kerff, F. | Deposit date: | 2020-03-18 | Release date: | 2020-11-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structures of the free and inhibitors-bound forms of bromelain and ananain from Ananas comosus stem and in vitro study of their cytotoxicity. Sci Rep, 10, 2020
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8EK5
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![BU of 8ek5 by Molmil](/molmil-images/mine/8ek5) | Engineered scFv 10LH bound to PHOX2B/HLA-A24:02 | Descriptor: | 10LH single chain fragment variable (scFv), Beta-2-microglobulin, GLYCEROL, ... | Authors: | Garfinkle, S.E, Florio, T.J, Sgourakis, N.G. | Deposit date: | 2022-09-20 | Release date: | 2023-12-06 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Structural principles of peptide-centric chimeric antigen receptor recognition guide therapeutic expansion. Sci Immunol, 8, 2023
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8EHN
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![BU of 8ehn by Molmil](/molmil-images/mine/8ehn) | PRRSV-1 PLP2 domain | Descriptor: | ACETATE ION, Papain-like protease 2, ZINC ION | Authors: | Bailey-Elkin, B.A, Mark, B.L. | Deposit date: | 2022-09-14 | Release date: | 2023-12-06 | Last modified: | 2024-01-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Demonstrating the importance of porcine reproductive and respiratory syndrome virus papain-like protease 2 deubiquitinating activity in viral replication by structure-guided mutagenesis. Plos Pathog., 19, 2023
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8F72
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![BU of 8f72 by Molmil](/molmil-images/mine/8f72) | Phage P32 gp64- RNA polymerase | Descriptor: | MAGNESIUM ION, TPR_REGION domain-containing protein | Authors: | Bae, B, Nair, S.K. | Deposit date: | 2022-11-17 | Release date: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Thermophage RNA polymerase To Be Published
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4LXZ
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![BU of 4lxz by Molmil](/molmil-images/mine/4lxz) | Structure of Human HDAC2 in complex with SAHA (vorinostat) | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CALCIUM ION, Histone deacetylase 2, ... | Authors: | Fong, R, Lupardus, P.J. | Deposit date: | 2013-07-30 | Release date: | 2013-08-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Histone Deacetylase (HDAC) Inhibitor Kinetic Rate Constants Correlate with Cellular Histone Acetylation but Not Transcription and Cell Viability. J.Biol.Chem., 288, 2013
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8F78
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![BU of 8f78 by Molmil](/molmil-images/mine/8f78) | Compound 1 bound to procaspase-6 | Descriptor: | 5-fluoro-2-({[3-(pyrimidin-2-yl)pyridin-2-yl]amino}methyl)phenol, CHLORIDE ION, Procaspase-6 | Authors: | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | Deposit date: | 2022-11-18 | Release date: | 2023-12-13 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Systematic Study of Heteroarene Stacking Using a Congeneric Set of Molecular Glues for Procaspase-6. J.Med.Chem., 66, 2023
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8F5M
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![BU of 8f5m by Molmil](/molmil-images/mine/8f5m) | Crystal structure of P74 gp62 | Descriptor: | Envelope glycoprotein gp62, MAGNESIUM ION | Authors: | Bae, B, Nair, S.K. | Deposit date: | 2022-11-14 | Release date: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Tail-tape-fused virion and non-virion RNA polymerases of a thermophilic virus with an extremely long tail. Nat Commun, 15, 2024
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5E2P
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![BU of 5e2p by Molmil](/molmil-images/mine/5e2p) | |