6W8Z
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![BU of 6w8z by Molmil](/molmil-images/mine/6w8z) | Co-crystal structures of CHIKV nsP3 macrodomain with pyrimidone fragments | Descriptor: | Nonstructural polyprotein, methyl 2-oxo-1,2-dihydroquinazoline-4-carboxylate | Authors: | Zhang, S, Garzan, A, Pathak, A.K, Augelli-Szafran, C.E, Wu, M. | Deposit date: | 2020-03-21 | Release date: | 2021-01-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Pyrimidone inhibitors targeting Chikungunya Virus nsP3 macrodomain by fragment-based drug design. Plos One, 16, 2021
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1I6O
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![BU of 1i6o by Molmil](/molmil-images/mine/1i6o) | CRYSTAL STRUCTURE OF E. COLI BETA CARBONIC ANHYDRASE (ECCA) | Descriptor: | CARBONIC ANHYDRASE, ZINC ION | Authors: | Cronk, J.D, Endrizzi, J.A, Cronk, M.R, O'Neill, J.W, Zhang, K.Y.J. | Deposit date: | 2001-03-02 | Release date: | 2001-05-09 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of E. coli beta-carbonic anhydrase, an enzyme with an unusual pH-dependent activity. Protein Sci., 10, 2001
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204D
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![BU of 204d by Molmil](/molmil-images/mine/204d) | THE SOLUTION STRUCTURES OF PSORALEN MONOADDUCTED AND CROSSLINKED DNA OLIGOMERS BY NMR SPECTROSCOPY AND RESTRAINED MOLECULAR DYNAMICS | Descriptor: | 4'-HYDROXYMETHYL-4,5',8-TRIMETHYLPSORALEN, DNA (5'-D(*GP*CP*GP*TP*AP*CP*GP*C)-3') | Authors: | Spielmann, H.P, Dwyer, T.J, Hearst, J.E, Wemmer, D.E. | Deposit date: | 1995-04-06 | Release date: | 1995-09-15 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Solution structures of psoralen monoadducted and cross-linked DNA oligomers by NMR spectroscopy and restrained molecular dynamics. Biochemistry, 34, 1995
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203D
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![BU of 203d by Molmil](/molmil-images/mine/203d) | THE SOLUTION STRUCTURES OF PSORALEN MONOADDUCTED AND CROSSLINKED DNA OLIGOMERS BY NMR SPECTROSCOPY AND RESTRAINED MOLECULAR DYNAMICS | Descriptor: | 4'-HYDROXYMETHYL-4,5',8-TRIMETHYLPSORALEN, DNA (5'-D(*GP*CP*GP*TP*AP*CP*GP*C)-3') | Authors: | Spielmann, H.P, Dwyer, T.J, Hearst, J.E, Wemmer, D.E. | Deposit date: | 1995-04-06 | Release date: | 1995-09-15 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Solution structures of psoralen monoadducted and cross-linked DNA oligomers by NMR spectroscopy and restrained molecular dynamics. Biochemistry, 34, 1995
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6VRP
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![BU of 6vrp by Molmil](/molmil-images/mine/6vrp) | |
8CGB
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![BU of 8cgb by Molmil](/molmil-images/mine/8cgb) | Monkeypox virus VP39 in complex with SAH | Descriptor: | Cap-specific mRNA (nucleoside-2'-O-)-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Silhan, J, Klima, M, Skvara, P, Boura, E. | Deposit date: | 2023-02-03 | Release date: | 2023-04-26 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Discovery and structural characterization of monkeypox virus methyltransferase VP39 inhibitors reveal similarities to SARS-CoV-2 nsp14 methyltransferase. Nat Commun, 14, 2023
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3ZCH
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![BU of 3zch by Molmil](/molmil-images/mine/3zch) | Ascorbate peroxidase W41A-H42M mutant | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ASCORBATE PEROXIDASE, POTASSIUM ION, ... | Authors: | Gumiero, A, Raven, E.L, Moody, P.C.E. | Deposit date: | 2012-11-20 | Release date: | 2012-12-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Probing the Conformational Mobility of the Active Site of Ascorbate Peroxidase Dalton Trans, 42, 2013
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3MHS
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![BU of 3mhs by Molmil](/molmil-images/mine/3mhs) | Structure of the SAGA Ubp8/Sgf11/Sus1/Sgf73 DUB module bound to ubiquitin aldehyde | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Protein SUS1, ... | Authors: | Samara, N.L, Datta, A.B, Berndsen, C.E, Zhang, X, Yao, T, Cohen, R.E, Wolberger, C. | Deposit date: | 2010-04-08 | Release date: | 2010-04-21 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Structural insights into the assembly and function of the SAGA deubiquitinating module. Science, 328, 2010
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6VNB
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![BU of 6vnb by Molmil](/molmil-images/mine/6vnb) | JAK2 JH1 in complex with BL2-084 | Descriptor: | (3S)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile, Tyrosine-protein kinase JAK2 | Authors: | Davis, R.R, Schonbrunn, E. | Deposit date: | 2020-01-29 | Release date: | 2021-02-17 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof. J.Med.Chem., 64, 2021
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6VNE
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![BU of 6vne by Molmil](/molmil-images/mine/6vne) | JAK2 JH1 in complex with Fedratinib | Descriptor: | N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide, Tyrosine-protein kinase JAK2 | Authors: | Davis, R.R, Schonbrunn, E. | Deposit date: | 2020-01-29 | Release date: | 2021-02-17 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof. J.Med.Chem., 64, 2021
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6VNC
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![BU of 6vnc by Molmil](/molmil-images/mine/6vnc) | JAK2 JH1 in complex with BL2-096 | Descriptor: | (3R)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile, Tyrosine-protein kinase JAK2 | Authors: | Davis, R.R, Schonbrunn, E. | Deposit date: | 2020-01-29 | Release date: | 2021-02-17 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof. J.Med.Chem., 64, 2021
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6VNG
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![BU of 6vng by Molmil](/molmil-images/mine/6vng) | JAK2 JH1 in complex with PN2-118 | Descriptor: | N-{2-fluoro-5-[(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide, Tyrosine-protein kinase JAK2 | Authors: | Davis, R.R, Schonbrunn, E. | Deposit date: | 2020-01-29 | Release date: | 2021-02-17 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof. J.Med.Chem., 64, 2021
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3SLP
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![BU of 3slp by Molmil](/molmil-images/mine/3slp) | |
6VNH
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![BU of 6vnh by Molmil](/molmil-images/mine/6vnh) | JAK2 JH1 in complex with PN2-123 | Descriptor: | N-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-2-methylpropane-2-sulfonamide, Tyrosine-protein kinase JAK2 | Authors: | Davis, R.R, Schonbrunn, E. | Deposit date: | 2020-01-29 | Release date: | 2021-02-17 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof. J.Med.Chem., 64, 2021
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6VNF
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![BU of 6vnf by Molmil](/molmil-images/mine/6vnf) | JAK2 JH1 in complex with MA9-086 | Descriptor: | N~4~-[1-(tert-butylsulfonyl)-2,3-dihydro-1H-indol-6-yl]-N~2~-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine, Tyrosine-protein kinase JAK2 | Authors: | Davis, R.R, Schonbrunn, E. | Deposit date: | 2020-01-29 | Release date: | 2021-02-17 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof. J.Med.Chem., 64, 2021
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6VN8
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![BU of 6vn8 by Molmil](/molmil-images/mine/6vn8) | JAK2 JH1 in complex with baricitinib | Descriptor: | Baricitinib, Tyrosine-protein kinase JAK2 | Authors: | Davis, R.R, Schonbrunn, E. | Deposit date: | 2020-01-29 | Release date: | 2021-02-17 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof. J.Med.Chem., 64, 2021
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6VUP
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6VNJ
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![BU of 6vnj by Molmil](/molmil-images/mine/6vnj) | JAK2 JH1 in complex with PN4-014 | Descriptor: | 3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile, Tyrosine-protein kinase JAK2 | Authors: | Davis, R.R, Schonbrunn, E. | Deposit date: | 2020-01-29 | Release date: | 2021-02-17 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof. J.Med.Chem., 64, 2021
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6VUN
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![BU of 6vun by Molmil](/molmil-images/mine/6vun) | Reverse Transcriptase Diabody with R83C Mutation | Descriptor: | 1,2-ETHANEDIOL, CITRATE ANION, Single-chain Fv | Authors: | Chesterman, C, Arnold, E. | Deposit date: | 2020-02-16 | Release date: | 2021-02-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Co-crystallization with diabodies: A case study for the introduction of synthetic symmetry. Structure, 29, 2021
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6VNM
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![BU of 6vnm by Molmil](/molmil-images/mine/6vnm) | JAK2 JH1 in complex with SY5-103 | Descriptor: | 4-[1-(but-3-en-1-yl)-1H-pyrazol-4-yl]-N-[4-(piperidin-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine, Tyrosine-protein kinase JAK2 | Authors: | Davis, R.R, Schonbrunn, E. | Deposit date: | 2020-01-29 | Release date: | 2021-02-17 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof. J.Med.Chem., 64, 2021
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6VUO
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![BU of 6vuo by Molmil](/molmil-images/mine/6vuo) | |
6G7L
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![BU of 6g7l by Molmil](/molmil-images/mine/6g7l) | Retinal isomerization in bacteriorhodopsin revealed by a femtosecond X-ray laser: 8.3 ms state structure | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, Bacteriorhodopsin, ... | Authors: | Nogly, P, Weinert, T, James, D, Cabajo, S, Ozerov, D, Furrer, A, Gashi, D, Borin, V, Skopintsev, P, Jaeger, K, Nass, K, Bath, P, Bosman, R, Koglin, J, Seaberg, M, Lane, T, Kekilli, D, Bruenle, S, Tanaka, T, Wu, W, Milne, C, White, T, Barty, A, Weierstall, U, Panneels, V, Nango, E, Iwata, S, Hunter, M, Schapiro, I, Schertler, G, Neutze, R, Standfuss, J. | Deposit date: | 2018-04-06 | Release date: | 2018-06-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Retinal isomerization in bacteriorhodopsin captured by a femtosecond x-ray laser. Science, 361, 2018
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4PBF
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![BU of 4pbf by Molmil](/molmil-images/mine/4pbf) | Phosphotriesterase variant Rev12 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CACODYLATE ION, Phosphotriesterase variant PTE-revR12, ... | Authors: | Campbell, E, Kaltenbach, M, Tokuriki, N, Jackson, C.J. | Deposit date: | 2014-04-12 | Release date: | 2015-05-06 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The role of protein dynamics in the evolution of new enzyme function. Nat. Chem. Biol., 12, 2016
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6VNI
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![BU of 6vni by Molmil](/molmil-images/mine/6vni) | JAK2 JH1 in complex with PN3-115 | Descriptor: | 2-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-1lambda~6~,2-thiazolidine-1,1-dione, Tyrosine-protein kinase JAK2 | Authors: | Davis, R.R, Schonbrunn, E. | Deposit date: | 2020-01-29 | Release date: | 2021-02-17 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof. J.Med.Chem., 64, 2021
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4E1D
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![BU of 4e1d by Molmil](/molmil-images/mine/4e1d) | Structure of a VgrG Vibrio cholerae toxin ACD domain in complex with ADP and Mn++ | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MANGANESE (II) ION, SULFATE ION, ... | Authors: | Durand, E, Audoly, G, Derrez, E, Spinelli, S, Ortiz-Lombardia, M, Cascales, E, Raoult, D, Cambillau, C. | Deposit date: | 2012-03-06 | Release date: | 2012-08-29 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Structure and functional characterization of the Vibrio cholerae toxin
from the VgrG/MARTX family. J.Biol.Chem., 2012
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