8BPJ
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![BU of 8bpj by Molmil](/molmil-images/mine/8bpj) | X-ray structure of the adduct formed upon reaction of Lysozyme with [Ru2Cl(D-p-FPhF)(O2CCH3)3] (Structure 1) | Descriptor: | 9,11-bis(4-fluorophenyl)-3,7-dimethyl-2,4,6,8-tetraoxa-9,11-diaza-1$l^{4},5$l^{4}-diruthenatricyclo[3.3.3.0^{1,5}]undecane, Lysozyme, NITRATE ION, ... | Authors: | Teran, A, Merlino, A, Ferraro, G. | Deposit date: | 2023-01-17 | Release date: | 2023-06-28 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Effect of Equatorial Ligand Substitution on the Reactivity with Proteins of Paddlewheel Diruthenium Complexes: Structural Studies. Inorg.Chem., 62, 2023
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3P5I
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![BU of 3p5i by Molmil](/molmil-images/mine/3p5i) | Structure of the carbohydrate-recognition domain of human Langerin with 6-SO4-Gal-GlcNAc | Descriptor: | 6-O-sulfo-beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, C-type lectin domain family 4 member K, CALCIUM ION | Authors: | Feinberg, H, Taylor, M.E, Razi, N, McBride, R, Knirel, Y.A, Graham, S.A, Drickamer, K, Weis, W.I. | Deposit date: | 2010-10-08 | Release date: | 2010-12-08 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural Basis for Langerin Recognition of Diverse Pathogen and Mammalian Glycans through a Single Binding Site. J.Mol.Biol., 405, 2011
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8BOT
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5TEJ
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![BU of 5tej by Molmil](/molmil-images/mine/5tej) | Structure of 4-Hydroxy-tetrahydrodipicolinate Reductase from Vibrio vulnificus with 2,5 Furan Dicarboxylic and NADH | Descriptor: | 2,5 Furan Dicarboxylic Acid, 4-hydroxy-tetrahydrodipicolinate reductase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Mank, N, Arnette, K, Klapper, V, Chruszcz, M. | Deposit date: | 2016-09-21 | Release date: | 2017-10-18 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Comparative structural and mechanistic studies of 4-hydroxy-tetrahydrodipicolinate reductases from Mycobacterium tuberculosis and Vibrio vulnificus. Biochim Biophys Acta Gen Subj, 1865, 2021
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8BPU
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![BU of 8bpu by Molmil](/molmil-images/mine/8bpu) | X-ray structure of the adduct formed upon reaction of Lysozyme with [Ru2Cl(D-p-FPhF)(O2CCH3)3] (Structure 2) | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 9,11-bis(4-fluorophenyl)-2,4,6,8-tetraoxa-9,11-diaza-1$l^{4},5$l^{4}-diruthenatricyclo[3.3.3.0^{1,5}]undecane, Lysozyme, ... | Authors: | Teran, A, Merlino, A, Ferraro, G. | Deposit date: | 2022-11-17 | Release date: | 2023-06-28 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Effect of Equatorial Ligand Substitution on the Reactivity with Proteins of Paddlewheel Diruthenium Complexes: Structural Studies. Inorg.Chem., 62, 2023
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5MQT
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![BU of 5mqt by Molmil](/molmil-images/mine/5mqt) | Crystal structure of dCK mutant C3S in complex with imatinib and UDP | Descriptor: | 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE, 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, Deoxycytidine kinase, ... | Authors: | Saez-Ayala, M, Rebuffet, E, Hammam, K, Gros, L, Lopez, S, Hajem, B, Humbert, M, Baudelet, E, Audebert, S, Betzi, S, Lugari, A, Combes, S, Pez, D, Letard, S, Mansfield, C, Moussy, A, de Sepulveda, P, Morelli, X, Dubreuil, P. | Deposit date: | 2016-12-20 | Release date: | 2017-11-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Dual protein kinase and nucleoside kinase modulators for rationally designed polypharmacology. Nat Commun, 8, 2017
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8BPH
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8DSL
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![BU of 8dsl by Molmil](/molmil-images/mine/8dsl) | Peptidylglycine alpha hydroxylating monooxygenase, Q272E | Descriptor: | COPPER (II) ION, GLYCEROL, Peptidylglycine alpha-amidating monooxygenase | Authors: | Arias, R.J, Blackburn, N.J. | Deposit date: | 2022-07-22 | Release date: | 2023-03-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | New structures reveal flexible dynamics between the subdomains of peptidylglycine monooxygenase. Implications for an open to closed mechanism. Protein Sci., 32, 2023
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8BQM
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![BU of 8bqm by Molmil](/molmil-images/mine/8bqm) | X-ray structure of the adduct formed upon reaction of Lysozyme with [Ru2Cl(D-p-FPhF)(O2CCH3)3] (Structure 4) | Descriptor: | ACETATE ION, CHLORIDE ION, Lysozyme, ... | Authors: | Teran, A, Merlino, A, Ferraro, G. | Deposit date: | 2022-11-21 | Release date: | 2023-06-28 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Effect of Equatorial Ligand Substitution on the Reactivity with Proteins of Paddlewheel Diruthenium Complexes: Structural Studies. Inorg.Chem., 62, 2023
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5MUT
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![BU of 5mut by Molmil](/molmil-images/mine/5mut) | Crystal structure of potent human Dihydroorotate Dehydrogenase inhibitors based on hydroxylated azole scaffolds | Descriptor: | 2-methyl-5-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]-1,2,3-triazole-4-carboxamide, ACETATE ION, CHLORIDE ION, ... | Authors: | Goyal, P, Andersson, M, Moritzer, A.C, Sainas, S, Pippione, A.C, Boschi, D, Al-Kadaraghi, S, Lolli, M, Friemann, R. | Deposit date: | 2017-01-14 | Release date: | 2017-03-08 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Design, synthesis, biological evaluation and X-ray structural studies of potent human dihydroorotate dehydrogenase inhibitors based on hydroxylated azole scaffolds. Eur J Med Chem, 129, 2017
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6CHI
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![BU of 6chi by Molmil](/molmil-images/mine/6chi) | Human Cytochrome P450 17A1 in complex with inhibitor: abiraterone C6 amide | Descriptor: | 3-hydroxy-17-(3-pyridyl)-androst-5,16-dien-6-amide, PROTOPORPHYRIN IX CONTAINING FE, Steroid 17-alpha-hydroxylase/17,20 lyase | Authors: | Scott, E.E. | Deposit date: | 2018-02-22 | Release date: | 2018-06-06 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.698 Å) | Cite: | Structure-Based Design of Inhibitors with Improved Selectivity for Steroidogenic Cytochrome P450 17A1 over Cytochrome P450 21A2. J. Med. Chem., 61, 2018
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5TDU
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![BU of 5tdu by Molmil](/molmil-images/mine/5tdu) | |
5CNC
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![BU of 5cnc by Molmil](/molmil-images/mine/5cnc) | Ultrafast dynamics in myoglobin: 0.6 ps time delay | Descriptor: | CARBON MONOXIDE, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Barends, T.R.M, Foucar, L, Ardevol, A, Nass, K.J, Aquila, A, Botha, S, Doak, R.B, Falahati, K, Hartmann, E, Hilpert, M, Heinz, M, Hoffmann, M.C, Koefinger, J, Koglin, J, Kovacsova, G, Liang, M, Milathianaki, D, Lemke, H.T, Reinstein, J, Roome, C.M, Shoeman, R.L, Williams, G.J, Burghardt, I, Hummer, G, Boutet, S, Schlichting, I. | Deposit date: | 2015-07-17 | Release date: | 2015-09-16 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Direct observation of ultrafast collective motions in CO myoglobin upon ligand dissociation. Science, 350, 2015
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8B80
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![BU of 8b80 by Molmil](/molmil-images/mine/8b80) | The structure of Gan1D W433A in complex with galactose-6P | Descriptor: | 6-O-phosphono-beta-D-galactopyranose, GLYCEROL, IMIDAZOLE, ... | Authors: | Snyder, J, Lansky, S, Zehavi, A, Shoham, Y, Shoham, G. | Deposit date: | 2022-10-04 | Release date: | 2022-10-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | The structure of Gan1D W433A in complex with galactose-6P To Be Published
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8B81
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![BU of 8b81 by Molmil](/molmil-images/mine/8b81) | The structure of Gan1D W433A in complex with cellobiose-6-phosphate | Descriptor: | 6-O-phosphono-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose, IMIDAZOLE, Putative 6-phospho-beta-galactobiosidase | Authors: | Snyder, J, Lansky, S, Zehavi, A, Shoham, Y, Shoham, G. | Deposit date: | 2022-10-04 | Release date: | 2022-10-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.585 Å) | Cite: | The structure of Gan1D W433A in complex with cellobiose-6-phosphate To Be Published
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5MDX
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![BU of 5mdx by Molmil](/molmil-images/mine/5mdx) | Cryo-EM structure of the PSII supercomplex from Arabidopsis thaliana | Descriptor: | CHLOROPHYLL A, CHLOROPHYLL B, Chlorophyll a-b binding protein 1, ... | Authors: | van Bezouwen, L.S, Caffarri, S, Kale, R.S, Kouril, R, Thunnissen, A.M.W.H, Oostergetel, G.T, Boekema, E.J. | Deposit date: | 2016-11-13 | Release date: | 2017-06-21 | Last modified: | 2019-04-24 | Method: | ELECTRON MICROSCOPY (5.3 Å) | Cite: | Subunit and chlorophyll organization of the plant photosystem II supercomplex. Nat Plants, 3, 2017
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3ZED
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![BU of 3zed by Molmil](/molmil-images/mine/3zed) | X-ray structure of the birnavirus VP1-VP3 complex | Descriptor: | CAPSID PROTEIN VP3, GLYCEROL, POTASSIUM ION, ... | Authors: | Bahar, M.W, Sarin, L.P, Graham, S.C, Pang, J, Bamford, D.H, Stuart, D.I, Grimes, J.M. | Deposit date: | 2012-12-04 | Release date: | 2013-01-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure of a Vp1-Vp3 Complex Suggests How Birnaviruses Package the Vp1 Polymerase. J.Virol., 87, 2013
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5TET
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8B73
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1RAM
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![BU of 1ram by Molmil](/molmil-images/mine/1ram) | A NOVEL DNA RECOGNITION MODE BY NF-KB P65 HOMODIMER | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, DNA (5'-D(*CP*GP*GP*CP*TP*GP*GP*AP*AP*AP*TP*TP*TP*CP*CP*AP*GP*CP*CP*G)-3'), PROTEIN (TRANSCRIPTION FACTOR NF-KB P65) | Authors: | Chen, Y.-Q, Ghosh, S, Ghosh, G. | Deposit date: | 1997-11-22 | Release date: | 1998-05-27 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | A novel DNA recognition mode by the NF-kappa B p65 homodimer. Nat.Struct.Biol., 5, 1998
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4QQS
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![BU of 4qqs by Molmil](/molmil-images/mine/4qqs) | Crystal structure of a thermostable family-43 glycoside hydrolase | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Glycoside hydrolase family 43, SODIUM ION | Authors: | Hassan, N, Kori, L.D, Patel, B.K.C, Divne, C, Tan, T.C. | Deposit date: | 2014-06-29 | Release date: | 2015-03-11 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | High-resolution crystal structure of a polyextreme GH43 glycosidase from Halothermothrix orenii with alpha-L-arabinofuranosidase activity. Acta Crystallogr F Struct Biol Commun, 71, 2015
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5THW
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5TIF
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![BU of 5tif by Molmil](/molmil-images/mine/5tif) | x-ray structure of acyl-CoA thioesterase I, TesA, triple mutant M141L/Y145K/L146K in complex with octanoic acid | Descriptor: | Acyl-CoA thioesterase I, DI(HYDROXYETHYL)ETHER, OCTANOIC ACID (CAPRYLIC ACID) | Authors: | Thoden, J.B, Holden, H.M, Grisewood, M.J, Hernandez Lozada, N.J, Gifford, N.P, Mendez-Perez, D, Schoenberger, H.A, Allan, M.F, Pfleger, B.F, Marines, C.D. | Deposit date: | 2016-10-02 | Release date: | 2017-04-26 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (0.97 Å) | Cite: | Computational Redesign of Acyl-ACP Thioesterase with Improved Selectivity toward Medium-Chain-Length Fatty Acids. ACS Catal, 7, 2017
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8E15
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![BU of 8e15 by Molmil](/molmil-images/mine/8e15) | A computationally stabilized hMPV F protein | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, F1 protein with Fibritin peptide, F2 protein, ... | Authors: | Huang, J, Gonzalez, K, Mousa, J, Strauch, E. | Deposit date: | 2022-08-09 | Release date: | 2023-04-12 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | A general computational design strategy for stabilizing viral class I fusion proteins. Biorxiv, 2023
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8BAY
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![BU of 8bay by Molmil](/molmil-images/mine/8bay) | Crystal Structure of IDH1 variant R132C S280F in complex with NADPH, Ca2+ and 3-butyl-2-oxoglutarate | Descriptor: | (R)-3-butyl-2-oxopentanedioic acid, (S)-3-butyl-2-oxopentanedioic acid, CALCIUM ION, ... | Authors: | Rabe, P, Schofield, C.J, Reinbold, R, Brewitz, L. | Deposit date: | 2022-10-12 | Release date: | 2022-11-02 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Natural and synthetic 2-oxoglutarate derivatives are substrates for oncogenic variants of human isocitrate dehydrogenase 1 and 2. J.Biol.Chem., 299, 2023
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