4TWR
| Structure of UDP-glucose 4-epimerase from Brucella abortus | Descriptor: | NAD binding site:NAD-dependent epimerase/dehydratase:UDP-glucose 4-epimerase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ZINC ION | Authors: | Horanyi, P.S, Abendroth, J, Lorimer, D, Edwards, T, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | Deposit date: | 2014-07-01 | Release date: | 2014-10-08 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure of UDP-glucose 4-epimerase from Brucella melitensis To Be Published
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5RL4
| PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-3 (Mpro-x3124) | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-tert-butylphenyl)-N-[(1R)-2-(methylamino)-2-oxo-1-(pyridin-3-yl)ethyl]propanamide | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Zaidman, D, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Gorrie-Stone, T.J, Skyner, R, London, N, Walsh, M.A, von Delft, F. | Deposit date: | 2020-08-05 | Release date: | 2020-12-02 | Last modified: | 2021-07-07 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors To Be Published
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5IM5
| Crystal structure of designed two-component self-assembling icosahedral cage I53-40 | Descriptor: | Designed Keto-hydroxyglutarate-aldolase/keto-deoxy-phosphogluconate aldolase, Designed Riboflavin synthase | Authors: | Liu, Y.A, Cascio, D, Sawaya, M.R, Bale, J.B, Collazo, M.J, Thomas, C, Sheffler, W, King, N.P, Baker, D, Yeates, T.O. | Deposit date: | 2016-03-05 | Release date: | 2016-07-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.699 Å) | Cite: | Accurate design of megadalton-scale two-component icosahedral protein complexes. Science, 353, 2016
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4U4A
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5A00
| Structure of human PARP1 catalytic domain bound to an isoindolinone inhibitor | Descriptor: | 2-[1-(4,4-Difluorocyclohexyl)-piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide, POLY [ADP-RIBOSE] POLYMERASE 1, SULFATE ION | Authors: | Casale, E, Fasolini, M, Papeo, G, Posteri, H, Borghi, D, Busel, A.A, Caprera, F, Ciomei, M, Cirla, A, Corti, E, DAnello, M, Fasolini, M, Felder, E.R, Forte, B, Galvani, A, Isacchi, A, Khvat, A, Krasavin, M.Y, Lupi, R, Orsini, P, Perego, R, Pesenti, E, Pezzetta, D, Rainoldi, S, RiccardiSirtori, F, Scolaro, A, Sola, F, Zuccotto, F, Donati, D, Montagnoli, A. | Deposit date: | 2015-04-15 | Release date: | 2015-08-12 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy. J.Med.Chem., 58, 2015
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4U2W
| Atomic resolution crystal structure of HV-BBI protease inhibitor from amphibian skin in complex with bovine trypsin | Descriptor: | 1,2-ETHANEDIOL, Bowman-Birk trypsin inhibitor, CALCIUM ION, ... | Authors: | Grudnik, P, Golik, P, Malicki, S, Debowski, D, Legowska, A, Rolka, K, Dubin, G. | Deposit date: | 2014-07-18 | Release date: | 2015-01-14 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Atomic resolution crystal structure of HV-BBI protease inhibitor from amphibian skin in complex with bovine trypsin. Proteins, 83, 2015
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4ZZZ
| Structure of human PARP1 catalytic domain bound to an isoindolinone inhibitor | Descriptor: | 2-(3-methoxypropyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide, GLYCEROL, POLY [ADP-RIBOSE] POLYMERASE 1, ... | Authors: | Casale, E, Fasolini, M, Papeo, G, Posteri, H, Borghi, D, Busel, A.A, Caprera, F, Ciomei, M, Cirla, A, Corti, E, DAnello, M, Fasolini, M, Felder, E.R, Forte, B, Galvani, A, Isacchi, A, Khvat, A, Krasavin, M.Y, Lupi, R, Orsini, P, Perego, R, Pesenti, E, Pezzetta, D, Rainoldi, S, RiccardiSirtori, F, Scolaro, A, Sola, F, Zuccotto, F, Donati, D, Montagnoli, A. | Deposit date: | 2015-04-15 | Release date: | 2015-08-12 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy. J.Med.Chem., 58, 2015
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5RL1
| PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-27 (Mpro-x3113) | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-tert-butylphenyl)-N-[(1R)-2-[(3-methoxypropyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Zaidman, D, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Gorrie-Stone, T.J, Skyner, R, London, N, Walsh, M.A, von Delft, F. | Deposit date: | 2020-08-05 | Release date: | 2020-12-02 | Last modified: | 2021-07-07 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors To Be Published
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4U63
| Crystal structure of a bacterial class III photolyase from Agrobacterium tumefaciens at 1.67A resolution | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,10-METHENYL-6,7,8-TRIHYDROFOLIC ACID, DNA photolyase, ... | Authors: | Scheerer, P, Zhang, F, Kalms, J, von Stetten, D, Krauss, N, Oberpichler, I, Lamparter, T. | Deposit date: | 2014-07-26 | Release date: | 2015-03-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | The Class III Cyclobutane Pyrimidine Dimer Photolyase Structure Reveals a New Antenna Chromophore Binding Site and Alternative Photoreduction Pathways. J.Biol.Chem., 290, 2015
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4U64
| Structure of the periplasmic output domain of the Legionella pneumophila LapD ortholog CdgS9 in the apo state | Descriptor: | Two component histidine kinase, GGDEF domain protein/EAL domain protein | Authors: | Chatterjee, D, Cooley, R.B, Boyd, C.D, Mehl, R.A, O'Toole, G.A, Sondermann, H.S. | Deposit date: | 2014-07-27 | Release date: | 2014-08-13 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.141 Å) | Cite: | Mechanistic insight into the conserved allosteric regulation of periplasmic proteolysis by the signaling molecule cyclic-di-GMP. Elife, 3, 2014
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4UE4
| Structural basis for targeting and elongation arrest of Bacillus signal recognition particle | Descriptor: | 6S RNA, FTSQ SIGNAL SEQUENCE, SIGNAL RECOGNITION PARTICLE PROTEIN | Authors: | Beckert, B, Kedrov, A, Sohmen, D, Kempf, G, Wild, K, Sinning, I, Stahlberg, H, Wilson, D.N, Beckmann, R. | Deposit date: | 2014-12-15 | Release date: | 2015-09-09 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (7 Å) | Cite: | Translational Arrest by a Prokaryotic Signal Recognition Particle is Mediated by RNA Interactions. Nat.Struct.Mol.Biol., 22, 2015
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4U65
| Structure of the periplasmic output domain of the Legionella pneumophila LapD ortholog CdgS9 in complex with Pseudomonas fluorescens LapG | Descriptor: | CALCIUM ION, Putative cystine protease, Two component histidine kinase, ... | Authors: | Chatterjee, D, Cooley, R.B, Boyd, C.D, Mehl, R.A, O'Toole, G.A, Sondermann, H.S. | Deposit date: | 2014-07-27 | Release date: | 2014-08-13 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Mechanistic insight into the conserved allosteric regulation of periplasmic proteolysis by the signaling molecule cyclic-di-GMP. Elife, 3, 2014
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4UMM
| The Cryo-EM structure of the palindromic DNA-bound USP-EcR nuclear receptor reveals an asymmetric organization with allosteric domain positioning | Descriptor: | 2,3,14,20,22-PENTAHYDROXYCHOLEST-7-EN-6-ONE, 5'-D(*CP*AP*AP*GP*GP*GP*TP*TP*CP*AP*AP*TP*GP*CP *AP*CP*TP*TP*GP*TP)-3', 5'-D(*DGP*AP*CP*AP*AP*GP*TP*GP*CP*AP*TP*TP*GP*DAP *AP*CP*CP*CP*TP*T)-3', ... | Authors: | Maletta, M, Orlov, I, Moras, D, Billas, I.M.L, Klaholz, B.P. | Deposit date: | 2014-05-19 | Release date: | 2014-06-25 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (11.6 Å) | Cite: | The Palindromic DNA-Bound Usp-Ecr Nuclear Receptor Adopts an Asymmetric Organization with Allosteric Domain Positioning. Nat.Commun., 5, 2014
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5RL5
| PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-30 (Mpro-x3359) | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-tert-butylphenyl)-N-[(1R)-2-(ethylamino)-2-oxo-1-(pyridin-3-yl)ethyl]propanamide | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Zaidman, D, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Gorrie-Stone, T.J, Skyner, R, London, N, Walsh, M.A, von Delft, F. | Deposit date: | 2020-08-05 | Release date: | 2020-12-02 | Last modified: | 2021-07-07 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors To Be Published
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4UJ6
| Structure of surface layer protein SbsC, domains 1-6 | Descriptor: | SURFACE LAYER PROTEIN | Authors: | Dordic, A, Pavkov-Keller, T, Eder, M, Egelseer, E.M, Davis, K, Mills, D, Sleytr, U.B, Kuehlbrandt, W, Vonck, J, Keller, W. | Deposit date: | 2015-04-08 | Release date: | 2016-04-27 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Structure of Surface Layer Protein Sbsc, Domains 1-6 To be Published
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4UE5
| Structural basis for targeting and elongation arrest of Bacillus signal recognition particle | Descriptor: | 7S RNA, SIGNAL RECOGNITION PARTICLE 54 KDA PROTEIN, SIGNAL RECOGNITION PARTICLE 9 KDA PROTEIN, ... | Authors: | Beckert, B, Kedrov, A, Sohmen, D, Kempf, G, Wild, K, Sinning, I, Stahlberg, H, Wilson, D.N, Beckmann, R. | Deposit date: | 2014-12-15 | Release date: | 2015-09-09 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (9 Å) | Cite: | Translational Arrest by a Prokaryotic Signal Recognition Particle is Mediated by RNA Interactions. Nat.Struct.Mol.Biol., 22, 2015
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4UP6
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4UER
| 40S-eIF1-eIF1A-eIF3-eIF3j translation initiation complex from Lachancea kluyveri | Descriptor: | 18S RRNA, EIF1, EIF1A, ... | Authors: | Aylett, C.H.S, Boehringer, D, Erzberger, J.P, Schaefer, T, Ban, N. | Deposit date: | 2014-12-18 | Release date: | 2015-02-11 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (6.47 Å) | Cite: | Structure of a Yeast 40S-Eif1-Eif1A-Eif3-Eif3J Initiation Complex Nat.Struct.Mol.Biol., 22, 2015
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4UCT
| Fragment bound to H.influenza NAD dependent DNA ligase | Descriptor: | 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 2-amino-6-methyl-5-(propan-2-yloxy)-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium, DNA LIGASE | Authors: | Hale, M, Brassington, C, Carcanague, D, Embrey, K, Eyermann, C.J, Giacobbe, R.A, Gingipali, L, Gowravaram, M, Harang, J, Howard, T, Ioannidis, G, Jahic, H, Kutschke, A, Laganas, V.A, Loch, J, Miller, M.D, Murphy-Benenato, K.E, Oguto, H, Otterbein, L, Patel, S.J, Shapiro, A.B, Boriack-Sjodin, P.A. | Deposit date: | 2014-12-04 | Release date: | 2015-10-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors Tetrahedron Lett., 56, 2015
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4UFP
| Laboratory evolved variant R-C1B1D33 of potato epoxide hydrolase StEH1 | Descriptor: | EPOXIDE HYDROLASE | Authors: | Carlsson, A.J, Bauer, P, Nilsson, M, Dobritzsch, D, Kamerlin, S.C.L, Widersten, M. | Deposit date: | 2015-03-17 | Release date: | 2016-04-13 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Laboratory Evolved Enzymes Provide Snapshots of the Development of Enantioconvergence in Enzyme-Catalyzed Epoxide Hydrolysis. Chembiochem, 17, 2016
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4UI9
| Atomic structure of the human Anaphase-Promoting Complex | Descriptor: | ANAPHASE-PROMOTING COMPLEX SUBUNIT 1, ANAPHASE-PROMOTING COMPLEX SUBUNIT 10, ANAPHASE-PROMOTING COMPLEX SUBUNIT 11, ... | Authors: | Chang, L, Zhang, Z, Yang, J, McLaughlin, S.H, Barford, D. | Deposit date: | 2015-03-27 | Release date: | 2015-06-17 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Atomic Structure of the Apc and its Mechanism of Protein Ubiquitination Nature, 522, 2015
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5IM4
| Crystal structure of designed two-component self-assembling icosahedral cage I52-32 | Descriptor: | 6,7-dimethyl-8-ribityllumazine synthase, Phosphotransferase system, mannose/fructose-specific component IIA | Authors: | Liu, Y.A, Cascio, D, Sawaya, M.R, Bale, J.B, Collazo, M.J, Thomas, C, Sheffler, W, King, N.P, Baker, D, Yeates, T.O. | Deposit date: | 2016-03-05 | Release date: | 2016-07-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Accurate design of megadalton-scale two-component icosahedral protein complexes. Science, 353, 2016
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4UEE
| Crystal structure of the human CARBOXYPEPTIDASE A1 in complex with the PHOSPHINIC INHIBITOR Acetyl-Leu-Ala-Y(PO2CH2)-homoPhe-OH | Descriptor: | (2S)-2-{[(R)-{(1R)-1-[(N-acetyl-L-leucyl)amino]ethyl}(hydroxy)phosphoryl]methyl}-4-phenylbutanoic acid, CARBOXYPEPTIDASE A1, ZINC ION | Authors: | Gallego, P, Covaleda, G, Costenaro, L, Devel, L, Dive, V, Aviles, F.X, Reverter, D. | Deposit date: | 2014-12-17 | Release date: | 2016-01-20 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Crystal Structure of the Human Carboxypeptidase A1 in Complex with Phosphinic Inhibitors To be Published
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4UCV
| Fragment bound to H.influenza NAD dependent DNA ligase | Descriptor: | 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 8-methoxy-2,3-dimethylquinoxalin-5-ol, DNA LIGASE | Authors: | Hale, M, Brassington, C, Carcanague, D, Embrey, K, Eyermann, C.J, Giacobbe, R.A, Gingipali, L, Gowravaram, M, Harang, J, Howard, T, Ioannidis, G, Jahic, H, Kutschke, A, Laganas, V.A, Loch, J, Miller, M.D, Murphy-Benenato, K.E, Oguto, H, Otterbein, L, Patel, S.J, Shapiro, A.B, Boriack-Sjodin, P.A. | Deposit date: | 2014-12-04 | Release date: | 2015-10-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors Tetrahedron Lett., 56, 2015
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4UHB
| Laboratory evolved variant R-C1 of potato epoxide hydrolase StEH1 | Descriptor: | 1,2-ETHANEDIOL, EPOXIDE HYDROLASE, GLYCEROL | Authors: | Nilsson, M.T.I, Carlsson, A.J, Dobritzsch, D, Widersten, M. | Deposit date: | 2015-03-23 | Release date: | 2016-04-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Laboratory Evolved Enzymes Provide Snapshots of the Development of Enantioconvergence in Enzyme-Catalyzed Epoxide Hydrolysis. Chembiochem, 17, 2016
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