7GJB
 
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-5d65ec79-2 (Mpro-P0188) | | Descriptor: | (4S)-6-chloro-N-(isoquinolin-4-yl)-4-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7GIG
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with RAL-THA-2d450e86-12 (Mpro-P0074) | | Descriptor: | 2-(3-cyanophenyl)-N-(isoquinolin-4-yl)acetamide, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7GJS
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-e9e99895-2 (Mpro-P0640) | | Descriptor: | (2R)-N-{(2R)-2-(3,4-dichlorophenyl)-1-[(isoquinolin-4-yl)amino]-1-oxopropan-2-yl}-4-(propan-2-yl)morpholine-2-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7GK9
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-477dc5b7-5 (Mpro-P0811) | | Descriptor: | (3'R)-6-chloro-1'-(isoquinolin-4-yl)-2,3-dihydrospiro[[1]benzopyran-4,3'-piperidin]-2'-one, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7GIU
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with RAL-THA-05e671eb-10 (Mpro-P0130) | | Descriptor: | (4R)-6-chloro-7-fluoro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7GKP
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-4223bc15-3 (Mpro-P1007) | | Descriptor: | (4S)-6-chloro-2-(cyclopropanesulfonyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.794 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7GJA
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-de59a476-4 (Mpro-P0187) | | Descriptor: | (2R)-2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)-2-(2-methoxyethoxy)acetamide, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.097 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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8JDW
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5JIQ
 | | Crystal Structure of Human Transthyretin in Complex with 2,2',4,4'-tetrahydroxybenzophenone (BP2) | | Descriptor: | GLYCEROL, SODIUM ION, Transthyretin, ... | | Authors: | Begum, A, Zhang, J, Olofsson, A, Andersson, P, Sauer-Eriksson, A.E. | | Deposit date: | 2016-04-22 | | Release date: | 2016-10-05 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structure-Based Virtual Screening Protocol for in Silico Identification of Potential Thyroid Disrupting Chemicals Targeting Transthyretin.
Environ. Sci. Technol., 50, 2016
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5A3O
 | | Crystal structure of the LecB lectin from Pseudomonas aeruginosa in complex with Methyl 6-(cinnamido)-6-deoxy-alpha-D-mannopyranoside at 1.6 ansgtrom | | Descriptor: | CALCIUM ION, CHLORIDE ION, CINNAMIDE, ... | | Authors: | Sommer, R, Hauck, D, Varrot, A, Audfray, A, Imberty, A, Titz, A. | | Deposit date: | 2015-06-02 | | Release date: | 2015-07-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Cinnamide Derivatives of D-Mannose as Inhibitors of the Bacterial Virulence Factor Lecb from Pseudomonas Aeruginosa
Chemistryopen, 4, 2015
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7TV9
 | | HUMAN COMPLEMENT COMPONENT C3B IN COMPLEX WITH APL-1030 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, APL-1030 Nanofitin, Complement C3 beta chain, ... | | Authors: | Fontano, E, Nadupalli, A, Lakshminarasimhan, D, White, A, Garlish, J, Cinier, M, Chevrel, A, Perrocheau, A, Eyerman, D, Orme, M, Kitten, O, Scheibler, L. | | Deposit date: | 2022-02-04 | | Release date: | 2022-03-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Discovery of APL-1030, a Novel, High-Affinity Nanofitin Inhibitor of C3-Mediated Complement Activation.
Biomolecules, 12, 2022
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7B8Q
 | | Acinetobacter baumannii multidrug transporter AdeB in L*OO state | | Descriptor: | Efflux pump membrane transporter | | Authors: | Ornik-Cha, A, Reitz, J, Seybert, A, Frangakis, A, Pos, K.M. | | Deposit date: | 2020-12-13 | | Release date: | 2021-10-20 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (3.84 Å) | | Cite: | Structural and functional analysis of the promiscuous AcrB and AdeB efflux pumps suggests different drug binding mechanisms.
Nat Commun, 12, 2021
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7B8P
 | | Acinetobacter baumannii multidrug transporter AdeB in OOO state | | Descriptor: | Efflux pump membrane transporter | | Authors: | Ornik-Cha, A, Reitz, J, Seybert, A, Frangakis, A, Pos, K.M. | | Deposit date: | 2020-12-13 | | Release date: | 2021-10-20 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (3.54 Å) | | Cite: | Structural and functional analysis of the promiscuous AcrB and AdeB efflux pumps suggests different drug binding mechanisms.
Nat Commun, 12, 2021
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7BC2
 | | BAZ2A bromodomain in complex with triazole compound MS04-TN04 | | Descriptor: | 2-(1-methyl-1H-1,2,3-triazol-5-yl)-5-((2-(pyridin-4-yl)pyrrolidin-1-yl)methyl)-1H-benzo[d]imidazole, Bromodomain adjacent to zinc finger domain protein 2A | | Authors: | Dalle Vedove, A, Cazzanelli, G, Sedykh, M, Caflisch, A, Lolli, G. | | Deposit date: | 2020-12-18 | | Release date: | 2021-10-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
Acs Med.Chem.Lett., 13, 2022
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5JIM
 | | Crystal Structure of Human Transthyretin in Complex with Perfluoroktansulfonsyra (PFOS) | | Descriptor: | SODIUM ION, Transthyretin, heptadecafluoro-1-octanesulfonic acid | | Authors: | Begum, A, Zhang, J, Olofsson, A, Andersson, P, Sauer-Eriksson, A.E. | | Deposit date: | 2016-04-22 | | Release date: | 2016-10-05 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Structure-Based Virtual Screening Protocol for in Silico Identification of Potential Thyroid Disrupting Chemicals Targeting Transthyretin.
Environ. Sci. Technol., 50, 2016
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6CAE
 | | Crystal structure of the Thermus thermophilus 70S ribosome in complex with NOSO-95179 antibiotic and bound to mRNA and A-, P- and E-site tRNAs at 2.6A resolution | | Descriptor: | 16S Ribosomal RNA, 23S Ribosomal RNA, 30S ribosomal protein S10, ... | | Authors: | Pantel, L, Florin, T, Dobosz-Bartoszek, M, Racine, E, Sarciaux, M, Serri, M, Houard, J, Campagne, J.M, Marcia de Figueiredo, R, Midrier, C, Gaudriault, S, Givaudan, A, Lanois, A, Forst, S, Aumelas, A, Cotteaux-Lautard, C, Bolla, J.M, Vingsbo Lundberg, C, Huseby, D, Hughes, D, Villain-Guillot, P, Mankin, A.S, Polikanov, Y.S, Gualtieri, M. | | Deposit date: | 2018-01-30 | | Release date: | 2018-04-18 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Odilorhabdins, Antibacterial Agents that Cause Miscoding by Binding at a New Ribosomal Site.
Mol. Cell, 70, 2018
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5H0Q
 | | Crystal structure of lipid binding protein Nakanori at 1.5A | | Descriptor: | Lipid binding protein | | Authors: | Makino, A, Abe, M, Ishitsuka, R, Murate, M, Kishimoto, T, Sakai, S, Hullin-Matsuda, F, Shimada, Y, Inaba, T, Miyatake, H, Tanaka, H, Kurahashi, A, Pack, C.G, Kasai, R.S, Kubo, S, Schieber, N.L, Dohmae, N, Tochio, N, Hagiwara, K, Sasaki, Y, Aida, Y, Fujimori, F, Kigawa, T, Nishikori, K, Parton, R.G, Kusumi, A, Sako, Y, Anderluh, G, Yamashita, M, Kobayashi, T, Greimel, P, Kobayashi, T. | | Deposit date: | 2016-10-06 | | Release date: | 2016-10-19 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.501 Å) | | Cite: | A novel sphingomyelin/cholesterol domain-specific probe reveals the dynamics of the membrane domains during virus release and in Niemann-Pick type C
FASEB J., 31, 2017
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7GB8
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JAN-GHE-83b26c96-14 (Mpro-x10247) | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-methylpyridin-3-yl)-2-[3-(trifluoromethyl)phenyl]acetamide | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.957 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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6GZD
 | | Crystal structure of Human CSNK1A1 with A86 | | Descriptor: | 1,2-ETHANEDIOL, 3,3',3''-phosphanetriyltripropanoic acid, Casein kinase I isoform alpha, ... | | Authors: | Ben-Neriah, Y, Venkatachalam, A, Minzel, W, Fink, A, Snir-Alkalay, I, Vacca, J. | | Deposit date: | 2018-07-03 | | Release date: | 2018-08-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Small Molecules Co-targeting CKI alpha and the Transcriptional Kinases CDK7/9 Control AML in Preclinical Models.
Cell, 175, 2018
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6GZH
 | | Crystal Structure of Human CDK9/cyclinT1 with A86 | | Descriptor: | Cyclin-T1, Cyclin-dependent kinase 9, GLYCEROL, ... | | Authors: | Ben-neriah, Y, Venkatachalam, A, Minzel, W, Fink, A, Snir-Alkalay, I, Vacca, J. | | Deposit date: | 2018-07-04 | | Release date: | 2018-08-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.17 Å) | | Cite: | Small Molecules Co-targeting CKI alpha and the Transcriptional Kinases CDK7/9 Control AML in Preclinical Models.
Cell, 175, 2018
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4Y8Y
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5JOM
 | | X-ray structure of CO-bound sperm whale myoglobin using a fixed target crystallography chip | | Descriptor: | CARBON MONOXIDE, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Oghbaey, S, Sarracini, A, Ginn, H.M, Pare-Labrosse, O, Kuo, A, Marx, A, Epp, S.W, Sherrell, D.A, Eger, B.T, Zhong, Y, Loch, R, Mariani, V, Alonso-Mori, R, Nelson, S, Lemke, H.T, Owen, R.L, Pearson, A.R, Stuart, D.I, Ernst, O.P, Mueller-Werkmeister, H.M, Miller, R.J.D. | | Deposit date: | 2016-05-02 | | Release date: | 2016-08-17 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Fixed target combined with spectral mapping: approaching 100% hit rates for serial crystallography.
Acta Crystallogr D Struct Biol, 72, 2016
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3KKD
 | | Structure of a putative tetr transcriptional regulator (pa3699) from pseudomonas aeruginosa pa01 | | Descriptor: | POLYETHYLENE GLYCOL (N=34), SULFATE ION, TRIETHYLENE GLYCOL, ... | | Authors: | Filippova, E.V, Chruszcz, M, Cymborowski, M, Skarina, T, Savchenko, A, Edwards, A, Joachimiak, A, Minor, W, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2009-11-05 | | Release date: | 2009-12-15 | | Last modified: | 2022-04-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure of a Putative TetR Transcriptional Regulator (PA3699) from Pseudomonas Aeruginosa PA01
To be Published
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5JQH
 | | Structure of beta2 adrenoceptor bound to carazolol and inactive-state stabilizing nanobody, Nb60 | | Descriptor: | (2S)-1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol, CHOLESTEROL, Endolysin,Beta-2 adrenergic receptor, ... | | Authors: | Staus, D.P, Strachan, R.T, Manglik, A, Pani, B, Kahsai, A.W, Kim, T.H, Wingler, L.M, Ahn, S, Chatterjee, A, Masoudi, A, Kruse, A.C, Pardon, E, Steyaert, J, Weis, W.I, Prosser, R.S, Kobilka, B.K, Costa, T, Lefkowitz, R.J. | | Deposit date: | 2016-05-05 | | Release date: | 2016-07-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Allosteric nanobodies reveal the dynamic range and diverse mechanisms of G-protein-coupled receptor activation.
Nature, 535, 2016
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3K0B
 | | Crystal structure of a predicted N6-adenine-specific DNA methylase from Listeria monocytogenes str. 4b F2365 | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, predicted N6-adenine-specific DNA methylase | | Authors: | Nocek, B, Xu, X, Cui, H, Savchenko, A, Edwards, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2009-09-24 | | Release date: | 2009-10-13 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal structure of a predicted N6-adenine-specific DNA methylase from Listeria monocytogenes str. 4b F2365
To be Published
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