6DE3
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![BU of 6de3 by Molmil](/molmil-images/mine/6de3) | Crystal structure of the double mutant (R39Q/D52N) of the full-length NT5C2 in the active state | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Cytosolic purine 5'-nucleotidase, MAGNESIUM ION, ... | Authors: | Forouhar, F, Dieck, C.L, Tzoneva, G, Carpenter, Z, Ambesi-Impiombato, A, Sanchez-Martin, M, Kirschner-Schwabe, R, Lew, S, Seetharaman, J, Ferrando, A.A, Tong, L. | Deposit date: | 2018-05-11 | Release date: | 2018-07-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.06 Å) | Cite: | Structure and Mechanisms of NT5C2 Mutations Driving Thiopurine Resistance in Relapsed Lymphoblastic Leukemia. Cancer Cell, 34, 2018
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6ODB
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![BU of 6odb by Molmil](/molmil-images/mine/6odb) | Crystal structure of HDAC8 in complex with compound 3 | Descriptor: | GLYCEROL, Histone deacetylase 8, N-{2-[(1E)-3-(hydroxyamino)-3-oxoprop-1-en-1-yl]phenyl}-2-phenoxybenzamide, ... | Authors: | Zheng, X, Conti, C, Caravella, J, Zablocki, M.-M, Bair, K, Barczak, N, Han, B, Lancia Jr, D, Liu, C, Martin, M, Ng, P.Y, Rudnitskaya, A, Thomason, J.J, Garcia-Dancey, R, Hardy, C, Lahdenranta, J, Leng, C, Li, P, Pardo, E, Saldahna, A, Tan, T, Toms, A.V, Yao, L, Zhang, C. | Deposit date: | 2019-03-26 | Release date: | 2020-04-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure-based Discovery of Novel N-(E)-N-Hydroxy-3-(2-(2-oxoimidazolidin-1-yl)phenyl)acrylamides as Potent and Selective HDAC8 inhibitors To Be Published
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6ODC
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![BU of 6odc by Molmil](/molmil-images/mine/6odc) | Crystal structure of HDAC8 in complex with compound 30 | Descriptor: | (2E)-3-[2-(3-cyclopentyl-5,5-dimethyl-2-oxoimidazolidin-1-yl)phenyl]-N-hydroxyprop-2-enamide, 1,2-ETHANEDIOL, Histone deacetylase 8, ... | Authors: | Zheng, X, Conti, C, Caravella, J, Zablocki, M.-M, Bair, K, Barczak, N, Han, B, Lancia Jr, D, Liu, C, Martin, M, Ng, P.Y, Rudnitskaya, A, Thomason, J.J, Garcia-Dancey, R, Hardy, C, Lahdenranta, J, Leng, C, Li, P, Pardo, E, Saldahna, A, Tan, T, Toms, A.V, Yao, L, Zhang, C. | Deposit date: | 2019-03-26 | Release date: | 2020-04-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-based Discovery of Novel N-(E)-N-Hydroxy-3-(2-(2-oxoimidazolidin-1-yl)phenyl)acrylamides as Potent and Selective HDAC8 inhibitors To Be Published
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6ODA
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![BU of 6oda by Molmil](/molmil-images/mine/6oda) | Crystal structure of HDAC8 in complex with compound 2 | Descriptor: | Histone deacetylase 8, N-{2-[3-(hydroxyamino)-3-oxopropyl]phenyl}-3-(trifluoromethyl)benzamide, POTASSIUM ION, ... | Authors: | Zheng, X, Conti, C, Caravella, J, Zablocki, M.-M, Bair, K, Barczak, N, Han, B, Lancia Jr, D, Liu, C, Martin, M, Ng, P.Y, Rudnitskaya, A, Thomason, J.J, Garcia-Dancey, R, Hardy, C, Lahdenranta, J, Leng, C, Li, P, Pardo, E, Saldahna, A, Tan, T, Toms, A.V, Yao, L, Zhang, C. | Deposit date: | 2019-03-26 | Release date: | 2020-04-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.88 Å) | Cite: | Structure-based Discovery of Novel N-(E)-N-Hydroxy-3-(2-(2-oxoimidazolidin-1-yl)phenyl)acrylamides as Potent and Selective HDAC8 inhibitors To Be Published
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7S16
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![BU of 7s16 by Molmil](/molmil-images/mine/7s16) | Crystal structure of alpha-COP-WD40 domain R57A mutant | Descriptor: | Coatomer subunit alpha, SODIUM ION | Authors: | Dey, D, Singh, S, Khan, S, Martin, M, Schnicker, N, Gakhar, L, Pierce, B, Hasan, S.S. | Deposit date: | 2021-09-01 | Release date: | 2022-02-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | An extended motif in the SARS-CoV-2 spike modulates binding and release of host coatomer in retrograde trafficking Commun Biol, 5, 2022
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7S22
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![BU of 7s22 by Molmil](/molmil-images/mine/7s22) | Crystal structure of alpha-COP-WD40 domain | Descriptor: | Coatomer subunit alpha | Authors: | Dey, D, Singh, S, Khan, S, Martin, M, Schnicker, N, Gakhar, L, Pierce, B, Hasan, S.S. | Deposit date: | 2021-09-02 | Release date: | 2022-02-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | An extended motif in the SARS-CoV-2 spike modulates binding and release of host coatomer in retrograde trafficking Commun Biol, 5, 2022
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7S23
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![BU of 7s23 by Molmil](/molmil-images/mine/7s23) | Crystal structure of alpha-COP-WD40 domain, Y139A mutant | Descriptor: | Coatomer subunit alpha | Authors: | Dey, D, Singh, S, Khan, S, Martin, M, Schnicker, N, Gakhar, L, Pierce, B, Hasan, S.S. | Deposit date: | 2021-09-03 | Release date: | 2022-02-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | An extended motif in the SARS-CoV-2 spike modulates binding and release of host coatomer in retrograde trafficking Commun Biol, 5, 2022
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5JD3
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![BU of 5jd3 by Molmil](/molmil-images/mine/5jd3) | Crystal structure of LAE5, an alpha/beta hydrolase enzyme from the metagenome of Lake Arreo, Spain | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, LAE5, ... | Authors: | Stogios, P.J, Xu, X, Nocek, B, Cui, H, Yim, V, Martinez-Martinez, M, Alcaide, M, Ferrer, M, Savchenko, A. | Deposit date: | 2016-04-15 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | To be published To Be Published
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5JD4
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![BU of 5jd4 by Molmil](/molmil-images/mine/5jd4) | Crystal structure of LAE6 Ser161Ala mutant, an alpha/beta hydrolase enzyme from the metagenome of Lake Arreo, Spain | Descriptor: | 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, BENZAMIDINE, CHLORIDE ION, ... | Authors: | Stogios, P.J, Xu, X, Alcaide, M, Yim, V, Cui, H, Martinez-Martinez, M, Ferrer, M, Savchenko, A. | Deposit date: | 2016-04-15 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Crystal structure of LAE6 Ser161Ala mutant, an alpha/beta hydrolase enzyme from the metagenome of Lake Arreo, Spain To Be Published
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5JD5
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![BU of 5jd5 by Molmil](/molmil-images/mine/5jd5) | Crystal structure of MGS-MilE3, an alpha/beta hydrolase enzyme from the metagenome of pyrene-phenanthrene enrichment culture with sediment sample of Milazzo Harbor, Italy | Descriptor: | CHLORIDE ION, MGS-MilE3 | Authors: | Stogios, P.J, Xu, X, Cui, H, Martinez-Martinez, M, Chernikova, T.N, Golyshin, P.N, Yakimov, M.M, Ferrer, M, Savchenko, A. | Deposit date: | 2016-04-15 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Crystal structure of MGS-MilE3, an alpha/beta hydrolase enzyme from the metagenome of pyrene-phenanthrene enrichment culture with sediment sample of Milazzo Harbor, Italy To Be Published
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5JD6
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![BU of 5jd6 by Molmil](/molmil-images/mine/5jd6) | Crystal structure of MGS-MChE2, an alpha/beta hydrolase enzyme from the metagenome of sediments from the lagoon of Mar Chica, Morocco | Descriptor: | MGS-MChE2 | Authors: | Stogios, P.J, Xu, X, Nocek, B, Yim, V, Cui, H, Martinez-Martinez, M, Golyshin, P.N, Yakima, M.M, Ferrer, M, Savchenko, A. | Deposit date: | 2016-04-15 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.463 Å) | Cite: | Crystal structure of MGS-MChE2, an alpha/beta hydrolase enzyme from the metagenome of sediments from the lagoon of Mar Chica, Morocco To Be Published
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3EY6
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![BU of 3ey6 by Molmil](/molmil-images/mine/3ey6) | Crystal structure of the FK506-binding domain of human FKBP38 | Descriptor: | FK506-binding protein 8 | Authors: | Parthier, C, Maestre-Martinez, M, Neumann, P, Edlich, F, Fischer, G, Luecke, C, Stubbs, M.T. | Deposit date: | 2008-10-19 | Release date: | 2009-10-27 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | A charge-sensitive loop in the FKBP38 catalytic domain modulates Bcl-2 binding. J.Mol.Recognit., 24, 2011
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4TR2
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![BU of 4tr2 by Molmil](/molmil-images/mine/4tr2) | Crystal structure of PvSUB1 | Descriptor: | CALCIUM ION, PHOSPHATE ION, Subtilisin-like 1 serine protease | Authors: | Giganti, D, Bouillon, A, Martinez, M, Weber, P, Girard-Blanc, C, Petres, S, Haouz, A, Barale, J.C, Alzari, P.M. | Deposit date: | 2014-06-13 | Release date: | 2014-09-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | A novel Plasmodium-specific prodomain fold regulates the malaria drug target SUB1 subtilase. Nat Commun, 5, 2014
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6OTD
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![BU of 6otd by Molmil](/molmil-images/mine/6otd) | Globin sensor domain of AfGcHK in monomeric form, with imidazole | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Globin-coupled histidine kinase, IMIDAZOLE, ... | Authors: | Skalova, T, Dohnalek, J, Kolenko, P, Stranava, M, Lengalova, A, Martinkova, M. | Deposit date: | 2019-05-03 | Release date: | 2020-01-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Disruption of the dimerization interface of the sensing domain in the dimeric heme-based oxygen sensorAfGcHK abolishes bacterial signal transduction. J.Biol.Chem., 295, 2020
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2F2D
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![BU of 2f2d by Molmil](/molmil-images/mine/2f2d) | Solution structure of the FK506-binding domain of human FKBP38 | Descriptor: | 38 kDa FK-506 binding protein homolog, FKBP38 | Authors: | Maestre-Martinez, M, Edlich, F, Jarczowski, F, Weiwad, M, Fischer, G, Luecke, C. | Deposit date: | 2005-11-16 | Release date: | 2006-05-02 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | Solution Structure of the FK506-Binding Domain of Human FKBP38 J.BIOMOL.NMR, 34, 2006
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7QDH
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![BU of 7qdh by Molmil](/molmil-images/mine/7qdh) | SARS-CoV-2 S protein S:D614G mutant 1-up | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein,Fibritin | Authors: | Ginex, T, Marco-Marin, C, Wieczor, M, Mata, C.P, Krieger, J, Lopez-Redondo, M.L, Frances-Gomez, C, Ruiz-Rodriguez, P, Melero, R, Sanchez-Sorzano, C.O, Martinez, M, Gougeard, N, Forcada-Nadal, A, Zamora-Caballero, S, Gozalbo-Rovira, R, Sanz-Frasquet, C, Bravo, J, Rubio, V, Marina, A, Geller, R, Comas, I, Gil, C, Coscolla, M, Orozco, M, LLacer, J.L, Carazo, J.M. | Deposit date: | 2021-11-27 | Release date: | 2022-05-25 | Last modified: | 2022-08-10 | Method: | ELECTRON MICROSCOPY (4.2 Å) | Cite: | The structural role of SARS-CoV-2 genetic background in the emergence and success of spike mutations: The case of the spike A222V mutation. Plos Pathog., 18, 2022
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7QDG
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![BU of 7qdg by Molmil](/molmil-images/mine/7qdg) | SARS-CoV-2 S protein S:A222V + S:D614G mutant 1-up | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-alpha-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Ginex, T, Marco-Marin, C, Wieczor, M, Mata, C.P, Krieger, J, Lopez-Redondo, M.L, Frances-Gomez, C, Ruiz-Rodriguez, P, Melero, R, Sanchez-Sorzano, C.O, Martinez, M, Gougeard, N, Forcada-Nadal, A, Zamora-Caballero, S, Gozalbo-Rovira, R, Sanz-Frasquet, C, Bravo, J, Rubio, V, Marina, A, Geller, R, Comas, I, Gil, C, Coscolla, M, Orozco, M, LLacer, J.L, Carazo, J.M. | Deposit date: | 2021-11-27 | Release date: | 2022-05-25 | Last modified: | 2022-08-24 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | The structural role of SARS-CoV-2 genetic background in the emergence and success of spike mutations: The case of the spike A222V mutation. Plos Pathog., 18, 2022
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8QKE
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![BU of 8qke by Molmil](/molmil-images/mine/8qke) | PvSub1 Catalytic Domain in Complex with Peptidomimetic Inhibitor (MH-13) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Peptidomimetic Inhibitor (MH-13), ... | Authors: | Batista, F.A, Martinez, M, Bouillon, A, Mechaly, A, Alzari, P.M, Haouz, A, Barale, J.C. | Deposit date: | 2023-09-15 | Release date: | 2024-03-20 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.504 Å) | Cite: | Insights from structure-activity relationships and the binding mode of peptidic alpha-ketoamide inhibitors of the malaria drug target subtilisin-like SUB1. Eur.J.Med.Chem., 269, 2024
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8QKG
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![BU of 8qkg by Molmil](/molmil-images/mine/8qkg) | PvSub1 Catalytic Domain in Complex with Peptidomimetic Inhibitor (MAM-125) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Peptidomimetic Inhibitor (MAM-125), ... | Authors: | Batista, F.A, Martinez, M, Bouillon, A, Mechaly, A, Alzari, P.M, Haouz, A, Barale, J.C. | Deposit date: | 2023-09-15 | Release date: | 2024-03-20 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.538 Å) | Cite: | Insights from structure-activity relationships and the binding mode of peptidic alpha-ketoamide inhibitors of the malaria drug target subtilisin-like SUB1. Eur.J.Med.Chem., 269, 2024
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8QKJ
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![BU of 8qkj by Molmil](/molmil-images/mine/8qkj) | PvSub1 Catalytic Domain in Complex with Peptidomimetic Inhibitor (MAM-133) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Peptidomimetic Inhibitor (MAM-133), ... | Authors: | Batista, F.A, Martinez, M, Bouillon, A, Mechaly, A, Alzari, P.M, Haouz, A, Barale, J.C. | Deposit date: | 2023-09-15 | Release date: | 2024-03-20 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.767 Å) | Cite: | Insights from structure-activity relationships and the binding mode of peptidic alpha-ketoamide inhibitors of the malaria drug target subtilisin-like SUB1. Eur.J.Med.Chem., 269, 2024
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1BW0
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![BU of 1bw0 by Molmil](/molmil-images/mine/1bw0) | CRYSTAL STRUCTURE OF TYROSINE AMINOTRANSFERASE FROM TRYPANOSOMA CRUZI | Descriptor: | PROTEIN (TYROSINE AMINOTRANSFERASE) | Authors: | Blankenfeldt, W, Montemartini, M, Hunter, G.R, Kalisz, H.M, Nowicki, C, Hecht, H.J. | Deposit date: | 1998-09-28 | Release date: | 1999-09-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structure of Trypanosoma cruzi tyrosine aminotransferase: substrate specificity is influenced by cofactor binding mode. Protein Sci., 8, 1999
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2RLI
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![BU of 2rli by Molmil](/molmil-images/mine/2rli) | Solution structure of Cu(I) human Sco2 | Descriptor: | COPPER (I) ION, SCO2 protein homolog, mitochondrial | Authors: | Banci, L, Bertini, I, Ciofi-baffoni, S, Gerothanassis, I.P, Leontari, I, Martinelli, M, Wang, S, Structural Proteomics in Europe (SPINE), Structural Proteomics in Europe 2 (SPINE-2) | Deposit date: | 2007-07-11 | Release date: | 2007-08-28 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | A Structural Characterization of Human SCO2 Structure, 15, 2007
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1I5G
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![BU of 1i5g by Molmil](/molmil-images/mine/1i5g) | TRYPAREDOXIN II COMPLEXED WITH GLUTATHIONYLSPERMIDINE | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLUTATHIONYLSPERMIDINE, TRYPAREDOXIN II | Authors: | Hofmann, B, Budde, H, Bruns, K, Guerrero, S.A, Kalisz, H.M, Menge, U, Montemartini, M, Nogoceke, E, Steinert, P, Wissing, J.B, Flohe, L, Hecht, H.-J. | Deposit date: | 2001-02-27 | Release date: | 2001-03-14 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structures of tryparedoxins revealing interaction with trypanothione. Biol.Chem., 382, 2001
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2RN9
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![BU of 2rn9 by Molmil](/molmil-images/mine/2rn9) | Solution structure of human apoCox17 | Descriptor: | Cytochrome c oxidase copper chaperone | Authors: | Banci, L, Bertini, I, Ciofi-Baffoni, S, Janicka, A, Martinelli, M, Kozlowski, H, Palumaa, P. | Deposit date: | 2007-12-08 | Release date: | 2007-12-18 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | A structural-dynamical characterization of human cox17 J.Biol.Chem., 283, 2008
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2RNB
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![BU of 2rnb by Molmil](/molmil-images/mine/2rnb) | Solution structure of human Cu(I)Cox17 | Descriptor: | COPPER (I) ION, Cytochrome c oxidase copper chaperone | Authors: | Banci, L, Bertini, I, Ciofi-Baffoni, S, Janicka, A, Martinelli, M, Kozlowski, H, Palumaa, P. | Deposit date: | 2007-12-08 | Release date: | 2007-12-18 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | A structural-dynamical characterization of human cox17 J.Biol.Chem., 283, 2008
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