1VYB
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![BU of 1vyb by Molmil](/molmil-images/mine/1vyb) | Endonuclease domain of human LINE1 ORF2p | Descriptor: | GLYCEROL, ORF2 CONTAINS A REVERSE TRANSCRIPTASE DOMAIN, SULFATE ION, ... | Authors: | Weichenrieder, O, Repanas, K, Perrakis, A. | Deposit date: | 2004-04-25 | Release date: | 2004-06-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of the targeting endonuclease of the human LINE-1 retrotransposon. Structure, 12, 2004
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1W3W
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![BU of 1w3w by Molmil](/molmil-images/mine/1w3w) | The 2.1 Angstroem resolution structure of annexin A8 | Descriptor: | ANNEXIN A8, CALCIUM ION | Authors: | Rety, S, Sopkova-De Oliveira Santos, J, Renouard, M, Lewit-Bentley, A. | Deposit date: | 2004-07-20 | Release date: | 2005-01-18 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | The Crystal Structure of Annexin A8 is Similar to that of Annexin A3 J.Mol.Biol., 345, 2005
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8E20
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1W6N
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![BU of 1w6n by Molmil](/molmil-images/mine/1w6n) | X-RAY CRYSTAL STRUCTURE OF C2S HUMAN GALECTIN-1 | Descriptor: | BETA-MERCAPTOETHANOL, GALECTIN-1, SULFATE ION | Authors: | Lopez-Lucendo, M.I.F, Solis, D, Kaltner, H, Gabius, H.J, Romero, A. | Deposit date: | 2004-08-19 | Release date: | 2004-10-20 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Growth-Regulatory Human Galectin-1: Crystallographic Characterisation of the Structural Changes Induced by Single-Site Mutations and Their Impact on the Thermodynamics of Ligand Binding J.Mol.Biol., 343, 2004
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1W0F
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![BU of 1w0f by Molmil](/molmil-images/mine/1w0f) | Crystal structure of human cytochrome P450 3A4 | Descriptor: | CYTOCHROME P450 3A4, PROGESTERONE, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Williams, P.A, Cosme, J, Vinkovic, D.M, Ward, A, Angove, H.C, Day, P.J, Vonrhein, C, Tickle, I.J, Jhoti, H. | Deposit date: | 2004-06-03 | Release date: | 2004-07-22 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Crystal Structures of Human Cytochrome P450 3A4 Bound to Metyrapone and Progesterone Science, 305, 2004
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1W22
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![BU of 1w22 by Molmil](/molmil-images/mine/1w22) | Crystal structure of inhibited human HDAC8 | Descriptor: | HISTONE DEACETYLASE 8, N-HYDROXY-4-(METHYL{[5-(2-PYRIDINYL)-2-THIENYL]SULFONYL}AMINO)BENZAMIDE, POTASSIUM ION, ... | Authors: | Vannini, A, Volpari, C, Caroli Casavola, E, Di Marco, S. | Deposit date: | 2004-06-25 | Release date: | 2004-09-24 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal Structure of a Eukaryotic Zn-Dependent Histone Deacetylase,Human Hdac8,Complexed with a Hydroxamic Acid Inhibitor Proc.Natl.Acad.Sci.USA, 101, 2004
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7RR0
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![BU of 7rr0 by Molmil](/molmil-images/mine/7rr0) | SARS-CoV-2 receptor binding domain bound to Fab PDI 222 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, PDI 222 Fab Heavy Chain, PDI 222 Fab Light Chain, ... | Authors: | Pymm, P, Glukhova, A, Black, K.A, Tham, W.H. | Deposit date: | 2021-08-08 | Release date: | 2021-10-06 | Last modified: | 2021-10-27 | Method: | ELECTRON MICROSCOPY (3.12 Å) | Cite: | Landscape of human antibody recognition of the SARS-CoV-2 receptor binding domain. Cell Rep, 37, 2021
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7MJR
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![BU of 7mjr by Molmil](/molmil-images/mine/7mjr) | Vip4Da2 toxin structure | Descriptor: | CALCIUM ION, SULFATE ION, Vip4Da1 protein | Authors: | Rydel, T.J, Duda, D, Zheng, M, Henry, A. | Deposit date: | 2021-04-20 | Release date: | 2021-05-05 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (3.22 Å) | Cite: | Structural and functional insights into the first Bacillus thuringiensis vegetative insecticidal protein of the Vpb4 fold, active against western corn rootworm. Plos One, 16, 2021
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7MHN
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![BU of 7mhn by Molmil](/molmil-images/mine/7mhn) | Ensemble refinement structure of SARS-CoV-2 main protease (Mpro) at 277 K | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, ZINC ION | Authors: | Ebrahim, A, Riley, B.T, Kumaran, D, Andi, B, Fuchs, M.R, McSweeney, S, Keedy, D.A. | Deposit date: | 2021-04-15 | Release date: | 2021-05-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1908 Å) | Cite: | The temperature-dependent conformational ensemble of SARS-CoV-2 main protease (M pro ) Iucrj, 9, 2022
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7MHO
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![BU of 7mho by Molmil](/molmil-images/mine/7mho) | Ensemble refinement structure of SARS-CoV-2 main protease (Mpro) at 298 K | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, ZINC ION | Authors: | Ebrahim, A, Riley, B.T, Kumaran, D, Andi, B, Fuchs, M.R, McSweeney, S, Keedy, D.A. | Deposit date: | 2021-04-15 | Release date: | 2021-05-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | The temperature-dependent conformational ensemble of SARS-CoV-2 main protease (M pro ) Iucrj, 9, 2022
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7MHQ
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![BU of 7mhq by Molmil](/molmil-images/mine/7mhq) | Ensemble refinement structure of SARS-CoV-2 main protease (Mpro) at 310 K | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, ZINC ION | Authors: | Ebrahim, A, Riley, B.T, Kumaran, D, Andi, B, Fuchs, M.R, McSweeney, S, Keedy, D.A. | Deposit date: | 2021-04-15 | Release date: | 2021-05-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9601 Å) | Cite: | The temperature-dependent conformational ensemble of SARS-CoV-2 main protease (M pro ) Iucrj, 9, 2022
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8E1O
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![BU of 8e1o by Molmil](/molmil-images/mine/8e1o) | Crystal structure of hTEAD2 bound to a methoxypyridine lipid pocket binder | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-methoxy-N-({3-[2-(methylamino)-2-oxoethyl]phenyl}methyl)-4-{(E)-2-[trans-4-(trifluoromethyl)cyclohexyl]ethenyl}pyridine-2-carboxamide, Transcriptional enhancer factor TEF-4 | Authors: | Noland, C.L, Dey, A, Zbieg, J, Crawford, J. | Deposit date: | 2022-08-10 | Release date: | 2023-08-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Targeting the Hippo pathway in cancers via ubiquitination dependent TEAD degradation Biorxiv, 2024
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8EDM
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8F45
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![BU of 8f45 by Molmil](/molmil-images/mine/8f45) | Crystal structure of SARS-CoV-2 3CL protease in complex with a phenyl dimethyl sulfane inhibitor (cyclopropyl ketoamide warhead) | Descriptor: | (2-methyl-2-phenylsulfanyl-propyl) ~{N}-[(2~{S})-1-[[(2~{S},3~{S})-3-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, 3C-like proteinase | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2022-11-10 | Release date: | 2022-11-23 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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8F46
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![BU of 8f46 by Molmil](/molmil-images/mine/8f46) | Crystal structure of SARS-CoV-2 3CL protease in complex with a dimethyl phenyl sulfane inhibitor (cyano warhead) | Descriptor: | 3C-like proteinase, N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucinamide, TETRAETHYLENE GLYCOL | Authors: | Liu, L, Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2022-11-10 | Release date: | 2022-11-23 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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8F44
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![BU of 8f44 by Molmil](/molmil-images/mine/8f44) | Crystal structure of SARS-CoV-2 3CL protease in complex with a dimethyl phenyl sulfane inhibitor | Descriptor: | (1R,2S)-1-hydroxy-2-[(N-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (2-methyl-2-phenylsulfanyl-propyl) ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, 3C-like proteinase, ... | Authors: | Liu, L, Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2022-11-10 | Release date: | 2022-11-23 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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8G9Q
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![BU of 8g9q by Molmil](/molmil-images/mine/8g9q) | Tricomplex of Compound-1, KRAS G12C, and CypA | Descriptor: | GTPase KRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | Authors: | Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K. | Deposit date: | 2023-02-21 | Release date: | 2023-08-16 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Chemical remodeling of a cellular chaperone to target the active state of mutant KRAS. Science, 381, 2023
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5KDD
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![BU of 5kdd by Molmil](/molmil-images/mine/5kdd) | Apo-structure of humanised RadA-mutant humRadA22 | Descriptor: | DNA repair and recombination protein RadA, SULFATE ION | Authors: | Fischer, G, Marsh, M, Moschetti, T, Sharpe, T, Scott, D, Morgan, M, Ng, H, Skidmore, J, Venkitaraman, A, Abell, C, Blundell, T.L, Hyvonen, M. | Deposit date: | 2016-06-08 | Release date: | 2016-10-19 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Engineering Archeal Surrogate Systems for the Development of Protein-Protein Interaction Inhibitors against Human RAD51. J.Mol.Biol., 428, 2016
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5KJK
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![BU of 5kjk by Molmil](/molmil-images/mine/5kjk) | SMYD2 in complex with AZ370 | Descriptor: | (R,R)-2,3-BUTANEDIOL, 2-[2-[1-[2-(3,4-dichlorophenyl)ethyl]azetidin-3-yl]oxyphenyl]-~{N}-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide, N-lysine methyltransferase SMYD2, ... | Authors: | Ferguson, A. | Deposit date: | 2016-06-20 | Release date: | 2016-12-07 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Design, Synthesis, and Biological Activity of Substrate Competitive SMYD2 Inhibitors. J. Med. Chem., 59, 2016
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5KJL
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![BU of 5kjl by Molmil](/molmil-images/mine/5kjl) | SMYD2 in complex with AZ378 | Descriptor: | N-lysine methyltransferase SMYD2, S-ADENOSYLMETHIONINE, ZINC ION | Authors: | Ferguson, A. | Deposit date: | 2016-06-20 | Release date: | 2016-12-07 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Design, Synthesis, and Biological Activity of Substrate Competitive SMYD2 Inhibitors. J. Med. Chem., 59, 2016
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5L7K
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5L7P
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![BU of 5l7p by Molmil](/molmil-images/mine/5l7p) | In silico-powered specific incorporation of photocaged Dopa at multiple protein sites | Descriptor: | (2~{S})-2-azanyl-3-[3-[(2-nitrophenyl)methoxy]-4-oxidanyl-phenyl]propanoic acid, CALCIUM ION, CHLORIDE ION, ... | Authors: | Hauf, M, Richter, F, Schneider, T, Martins, B.M, Baumann, T, Durkin, P, Dobbek, H, Moeglich, A, Budisa, N. | Deposit date: | 2016-06-03 | Release date: | 2017-09-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Photoactivatable Mussel-Based Underwater Adhesive Proteins by an Expanded Genetic Code. Chembiochem, 18, 2017
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5KJN
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![BU of 5kjn by Molmil](/molmil-images/mine/5kjn) | SMYD2 in complex with AZ506 | Descriptor: | (R,R)-2,3-BUTANEDIOL, 5-[2-[4-[2-(1~{H}-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-~{N}-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide, N-lysine methyltransferase SMYD2, ... | Authors: | Ferguson, A. | Deposit date: | 2016-06-20 | Release date: | 2016-12-07 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.72 Å) | Cite: | Design, Synthesis, and Biological Activity of Substrate Competitive SMYD2 Inhibitors. J. Med. Chem., 59, 2016
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4EZ2
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4FCU
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![BU of 4fcu by Molmil](/molmil-images/mine/4fcu) | 1.9 Angstrom Crystal Structure of 3-deoxy-manno-octulosonate Cytidylyltransferase (kdsB) from Acinetobacter baumannii without His-Tag Bound to the Active Site | Descriptor: | 3-deoxy-manno-octulosonate cytidylyltransferase | Authors: | Minasov, G, Halavaty, A, Shuvalova, L, Dubrovska, I, Winsor, J, Papazisi, L, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2012-05-25 | Release date: | 2012-06-20 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | 1.9 Angstrom Crystal Structure of 3-deoxy-manno-octulosonate Cytidylyltransferase (kdsB) from Acinetobacter baumannii without His-Tag Bound to the Active Site. TO BE PUBLISHED
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