4WYN
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4X2G
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![BU of 4x2g by Molmil](/molmil-images/mine/4x2g) | Selection of fragments for kinase inhibitor design: decoration is key | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-[(4-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(6H)-one, SULFATE ION, ... | Authors: | Czodrowski, P, Hoelzemann, G, Barnickel, G, Greiner, H, Musil, D. | Deposit date: | 2014-11-26 | Release date: | 2015-08-12 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Selection of fragments for kinase inhibitor design: decoration is key. J.Med.Chem., 58, 2015
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4X3C
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4WX7
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![BU of 4wx7 by Molmil](/molmil-images/mine/4wx7) | Crystal structure of adenovirus 8 protease with a nitrile inhibitor | Descriptor: | 3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-N-(2-{[(2Z)-2-iminoethyl]amino}-2-oxoethyl)-4-methoxybenzamide, PVI, Protease | Authors: | Grosche, P, Sirockin, F, Mac Sweeney, A, Ramage, P, Erbel, P, Melkko, S, Bernardi, A, Hughes, N, Ellis, D, Combrink, K, Jarousse, N, Altmann, E. | Deposit date: | 2014-11-13 | Release date: | 2015-01-14 | Last modified: | 2015-01-28 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-based design and optimization of potent inhibitors of the adenoviral protease. Bioorg.Med.Chem.Lett., 25, 2015
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7R6W
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![BU of 7r6w by Molmil](/molmil-images/mine/7r6w) | SARS-CoV-2 spike receptor-binding domain (RBD) in complex with S2X35 Fab and S309 Fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, GLYCEROL, ... | Authors: | Snell, G, Czudnochowski, N, Hernandez, P, Nix, J.C, Croll, T.I, Corti, D, Cameroni, E, Pinto, D, Beltramello, M. | Deposit date: | 2021-06-23 | Release date: | 2021-07-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | SARS-CoV-2 RBD antibodies that maximize breadth and resistance to escape. Nature, 597, 2021
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1RTJ
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![BU of 1rtj by Molmil](/molmil-images/mine/1rtj) | MECHANISM OF INHIBITION OF HIV-1 REVERSE TRANSCRIPTASE BY NON-NUCLEOSIDE INHIBITORS | Descriptor: | HIV-1 REVERSE TRANSCRIPTASE | Authors: | Ren, J, Esnouf, R, Ross, C, Jones, Y, Stammers, D, Stuart, D. | Deposit date: | 1995-05-03 | Release date: | 1996-04-03 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Mechanism of inhibition of HIV-1 reverse transcriptase by non-nucleoside inhibitors. Nat.Struct.Biol., 2, 1995
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8JSW
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![BU of 8jsw by Molmil](/molmil-images/mine/8jsw) | Human VMAT2 complex with serotonin | Descriptor: | SEROTONIN, Synaptic vesicular amine transporter | Authors: | Jiang, D.H, Wu, D. | Deposit date: | 2023-06-20 | Release date: | 2023-11-29 | Last modified: | 2024-02-21 | Method: | ELECTRON MICROSCOPY (2.84 Å) | Cite: | Transport and inhibition mechanisms of human VMAT2. Nature, 626, 2024
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8JTA
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![BU of 8jta by Molmil](/molmil-images/mine/8jta) | Human VMAT2 complex with tetrabenazine | Descriptor: | Synaptic vesicular amine transporter, tetrabenazine | Authors: | Jiang, D.H, Wu, D. | Deposit date: | 2023-06-21 | Release date: | 2023-11-29 | Last modified: | 2024-02-21 | Method: | ELECTRON MICROSCOPY (3.36 Å) | Cite: | Transport and inhibition mechanisms of human VMAT2. Nature, 626, 2024
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8JT9
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![BU of 8jt9 by Molmil](/molmil-images/mine/8jt9) | Human VMAT2 complex with ketanserin | Descriptor: | 3-[2-[4-(4-fluorophenyl)carbonylpiperidin-1-yl]ethyl]-1~{H}-quinazoline-2,4-dione, Synaptic vesicular amine transporter | Authors: | Jiang, D.H, Wu, D. | Deposit date: | 2023-06-21 | Release date: | 2023-11-29 | Last modified: | 2024-02-21 | Method: | ELECTRON MICROSCOPY (2.97 Å) | Cite: | Transport and inhibition mechanisms of human VMAT2. Nature, 626, 2024
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8JTC
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![BU of 8jtc by Molmil](/molmil-images/mine/8jtc) | Human VMAT2 complex with reserpine | Descriptor: | Synaptic vesicular amine transporter, reserpine | Authors: | Jiang, D.H, Wu, D. | Deposit date: | 2023-06-21 | Release date: | 2023-11-29 | Last modified: | 2024-02-21 | Method: | ELECTRON MICROSCOPY (3.52 Å) | Cite: | Transport and inhibition mechanisms of human VMAT2. Nature, 626, 2024
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8K0B
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![BU of 8k0b by Molmil](/molmil-images/mine/8k0b) | Cryo-EM structure of TMEM63C | Descriptor: | Calcium permeable stress-gated cation channel 1 | Authors: | Qin, Y, Yu, D, Dong, J, Dang, S. | Deposit date: | 2023-07-08 | Release date: | 2023-12-06 | Method: | ELECTRON MICROSCOPY (3.56 Å) | Cite: | Cryo-EM structure of TMEM63C suggests it functions as a monomer. Nat Commun, 14, 2023
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7UWY
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![BU of 7uwy by Molmil](/molmil-images/mine/7uwy) | NMR solution structure of the De novo designed small beta-barrel protein 29_bp_sh3 | Descriptor: | De novo designed small beta-barrel protein 29_bp_sh3 | Authors: | Peterson, F.C, Kim, D.E, Jensen, D.R, Saleem, A, Chow, C.M, Volkman, B.F, Baker, D. | Deposit date: | 2022-05-04 | Release date: | 2023-03-22 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | De novo design of small beta barrel proteins. Proc.Natl.Acad.Sci.USA, 120, 2023
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5VGC
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![BU of 5vgc by Molmil](/molmil-images/mine/5vgc) | Crystal structure of the NleG5-1 effector (C200A) from Escherichia coli O157:H7 str. Sakai | Descriptor: | CALCIUM ION, CHLORIDE ION, GLYCEROL, ... | Authors: | Borek, D, Valleau, D, Skarina, T, Jobin, M.C, Wawrzak, Z, Anderson, W.F, Savchenko, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2017-04-10 | Release date: | 2018-04-18 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal structure of the NleG5-1 effector (C200A) from Escherichia coli O157:H7 str. Sakai To Be Published
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7UWZ
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![BU of 7uwz by Molmil](/molmil-images/mine/7uwz) | NMR solution structure of the De novo designed small beta-barrel protein 33_bp_sh3 | Descriptor: | De novo designed small beta-barrel protein 33_bp_sh3 | Authors: | Peterson, F.C, Kim, D.E, Jensen, D.R, Saleem, A, Chow, C.M, Volkman, B.F, Baker, D. | Deposit date: | 2022-05-04 | Release date: | 2023-03-22 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | De novo design of small beta barrel proteins. Proc.Natl.Acad.Sci.USA, 120, 2023
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8OF3
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![BU of 8of3 by Molmil](/molmil-images/mine/8of3) | Structure of the apoform of ALDEHYDE DEHYDROGENASE 5F1 (ALDH5F1) from the moss Physcomitrium patens | Descriptor: | 1,2-ETHANEDIOL, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, PENTAETHYLENE GLYCOL, ... | Authors: | Morera, S, Kopecny, D, Vigouroux, A. | Deposit date: | 2023-03-13 | Release date: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.348 Å) | Cite: | A study on abiotic stress responses of aldehyde dehydrogenase (ALDH) superfamilies in moss and barley focused on members linked to the GABA shunt pathway To Be Published
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8OFM
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1JOJ
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![BU of 1joj by Molmil](/molmil-images/mine/1joj) | CONCANAVALIN A-HEXAPEPTIDE COMPLEX | Descriptor: | CALCIUM ION, Concanavalin-Br, HEXAPEPTIDE, ... | Authors: | Jain, D, Kaur, K, Salunke, D.M. | Deposit date: | 2001-07-30 | Release date: | 2001-12-19 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Enhanced binding of a rationally designed peptide ligand of concanavalin a arises from improved geometrical complementarity. Biochemistry, 40, 2001
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2Y1O
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![BU of 2y1o by Molmil](/molmil-images/mine/2y1o) | Dual-target Inhibitor of MurD and MurE Ligases: Design, Synthesis and Binding Mode Studies | Descriptor: | (2R)-2-[[3-[[4-[(Z)-(4-OXO-2-SULFANYLIDENE-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]PHENYL]METHYLAMINO]PHENYL]CARBONYLAMINO]PENTANEDIOIC ACID, DIMETHYL SULFOXIDE, SULFATE ION, ... | Authors: | Tomasic, T, Sink, R, Kovac, A, Turk, S, Contreras-Martel, C, Dessen, A, Blanot, D, Gobec, S, Zega, A, Kikelj, D, Peterlin-Masic, L. | Deposit date: | 2010-12-09 | Release date: | 2011-12-28 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Dual Inhibitor of MurD and MurE Ligases from Escherichia coli and Staphylococcus aureus. ACS Med Chem Lett, 3, 2012
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5LTP
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1YB3
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![BU of 1yb3 by Molmil](/molmil-images/mine/1yb3) | Conserved hypothetical protein Pfu-178653-001 from Pyrococcus furiosus | Descriptor: | UNKNOWN ATOM OR ION, hypothetical protein | Authors: | Habel, J, Zhou, W, Chang, J, Zhao, M, Xu, H, Chen, L, Lee, D, Nguyen, D, Chang, S.-H, Horanyi, P, Florence, Q, Tempel, W, Lin, D, Zhang, H, Praissman, J, Jenney Jr, F.E, Adams, M.W.W, Liu, Z.-J, Rose, J.P, Wang, B.-C, Southeast Collaboratory for Structural Genomics (SECSG) | Deposit date: | 2004-12-19 | Release date: | 2005-02-01 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Conserved hypothetical protein Pfu-178653-001 from Pyrococcus furiosus To be published
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1YD7
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![BU of 1yd7 by Molmil](/molmil-images/mine/1yd7) | Conserved hypothetical protein Pfu-1647980-001 from Pyrococcus furiosus | Descriptor: | 2-keto acid:ferredoxin oxidoreductase subunit alpha, UNKNOWN ATOM OR ION | Authors: | Horanyi, P, Florence, Q, Zhou, W, Chang, J, Zhao, M, Habel, J, Xu, H, Chen, L, Lee, D, Nguyen, D, Chang, S.-H, Tempel, W, Lin, D, Zhang, H, Praissman, J, Jenney Jr, F.E, Adams, M.W.W, Liu, Z.-J, Rose, J.P, Wang, B.-C, Southeast Collaboratory for Structural Genomics (SECSG) | Deposit date: | 2004-12-23 | Release date: | 2005-02-08 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Conserved hypothetical protein Pfu-1647980-001 from Pyrococcus furiosus To be published
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8OKI
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![BU of 8oki by Molmil](/molmil-images/mine/8oki) | Cryo-EM structure of Pyrococcus furiosus transcription elongation complex bound to Spt4/5 | Descriptor: | DNA Non-Template Strand, DNA Template Strand, DNA-directed RNA polymerase subunit Rpo10, ... | Authors: | Tarau, D.M, Reichelt, R, Heiss, F.B, Pilsl, M, Hausner, W, Engel, C, Grohmann, D. | Deposit date: | 2023-03-28 | Release date: | 2024-04-24 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (3.45 Å) | Cite: | Structural basis of archaeal RNA polymerase transcription elongation and Spt4/5 recruitment. Nucleic Acids Res., 52, 2024
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1YCY
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![BU of 1ycy by Molmil](/molmil-images/mine/1ycy) | Conserved hypothetical protein Pfu-1806301-001 from Pyrococcus furiosus | Descriptor: | Conserved hypothetical protein | Authors: | Huang, L, Liu, Z.-J, Lee, D, Tempel, W, Chang, J, Zhao, M, Habel, J, Xu, H, Chen, L, Nguyen, D, Chang, S.-H, Horanyi, P, Florence, Q, Zhou, W, Lin, D, Zhang, H, Praissman, J, Jenney Jr, F.E, Adams, M.W.W, Rose, J.P, Wang, B.-C, Southeast Collaboratory for Structural Genomics (SECSG) | Deposit date: | 2004-12-23 | Release date: | 2005-02-22 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Conserved hypothetical protein Pfu-1806301-001 from Pyrococcus furiosus To be published
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1JBD
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![BU of 1jbd by Molmil](/molmil-images/mine/1jbd) | NMR Structure of the Complex Between alpha-bungarotoxin and a Mimotope of the Nicotinic Acetylcholine Receptor | Descriptor: | LONG NEUROTOXIN 1, MIMOTOPE OF THE NICOTINIC ACETYLCHOLINE RECEPTOR | Authors: | Scarselli, M, Spiga, O, Ciutti, A, Bracci, L, Lelli, B, Lozzi, L, Calamandrei, D, Bernini, A, Di Maro, D, Klein, S, Niccolai, N. | Deposit date: | 2001-06-04 | Release date: | 2001-06-27 | Last modified: | 2022-02-23 | Method: | SOLUTION NMR | Cite: | NMR structure of alpha-bungarotoxin free and bound to a mimotope of the nicotinic acetylcholine receptor. Biochemistry, 41, 2002
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6M6Z
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![BU of 6m6z by Molmil](/molmil-images/mine/6m6z) | A de novo designed transmembrane nanopore, TMH4C4 | Descriptor: | TMH4C4 | Authors: | Lu, P, Xu, C, Reggiano, G, Xu, Q, DiMaio, F, Baker, D. | Deposit date: | 2020-03-16 | Release date: | 2020-06-24 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (5.9 Å) | Cite: | Computational design of transmembrane pores. Nature, 585, 2020
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