5REL
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102340 | Descriptor: | 1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | Deposit date: | 2020-03-15 | Release date: | 2020-03-25 | Last modified: | 2021-02-24 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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5R7Z
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1220452176 | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, ~{N}-[2-(5-fluoranyl-1~{H}-indol-3-yl)ethyl]ethanamide | Authors: | Fearon, D, Powell, A.J, Douangamath, A, Owen, C.D, Wild, C, Krojer, T, Lukacik, P, Strain-Damerell, C.M, Walsh, M.A, von Delft, F. | Deposit date: | 2020-03-03 | Release date: | 2020-03-11 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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5RFF
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102704 | Descriptor: | 1-{4-[(4-chlorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | Deposit date: | 2020-03-15 | Release date: | 2020-03-25 | Last modified: | 2021-02-24 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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5RFV
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102306 | Descriptor: | 1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | Deposit date: | 2020-03-15 | Release date: | 2020-03-25 | Last modified: | 2021-02-24 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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5REF
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z24758179 | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, methyl 3-(methylsulfonylamino)benzoate | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | Deposit date: | 2020-03-15 | Release date: | 2020-03-25 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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5RET
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102269 | Descriptor: | 1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | Deposit date: | 2020-03-15 | Release date: | 2020-03-25 | Last modified: | 2021-02-24 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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5RFC
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z979145504 | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, methyl (2-methyl-4-phenyl-1,3-thiazol-5-yl)carbamate | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | Deposit date: | 2020-03-15 | Release date: | 2020-03-25 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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5RFO
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102972 | Descriptor: | 1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | Deposit date: | 2020-03-15 | Release date: | 2020-03-25 | Last modified: | 2021-02-24 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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5RG3
| PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with NCL-00025412 | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N~2~-acetyl-N~1~-prop-2-en-1-yl-L-aspartamide | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | Deposit date: | 2020-03-18 | Release date: | 2020-04-15 | Last modified: | 2021-02-24 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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7CFS
| Cryo-EM strucutre of human acid-sensing ion channel 1a at pH 8.0 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Acid-sensing ion channel 1, CHOLESTEROL HEMISUCCINATE, ... | Authors: | Sun, D.M, Liu, S.L, Li, S.Y, Yang, F, Tian, C.L. | Deposit date: | 2020-06-28 | Release date: | 2020-10-21 | Method: | ELECTRON MICROSCOPY (3.56 Å) | Cite: | Structural insights into human acid-sensing ion channel 1a inhibition by snake toxin mambalgin1. Elife, 9, 2020
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7COZ
| Crystal Structure of double mutant Y115E Y117E human Secretory Glutaminyl Cyclase in complex with LSB-41 | Descriptor: | 1,2-ETHANEDIOL, 1-[3-(2-methyl-4-thiophen-2-yl-1,3-thiazol-5-yl)propanoyl]piperidine-4-carboxamide, Glutaminyl-peptide cyclotransferase, ... | Authors: | Dileep, K.V, Ihara, K, Sakai, N, Shirozu, M, Zhang, K.Y.J. | Deposit date: | 2020-08-05 | Release date: | 2021-01-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Piperidine-4-carboxamide as a new scaffold for designing secretory glutaminyl cyclase inhibitors. Int.J.Biol.Macromol., 170, 2020
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7CFT
| Cryo-EM strucutre of human acid-sensing ion channel 1a in complex with snake toxin Mambalgin1 at pH 8.0 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Acid-sensing ion channel 1, Mambalgin-1 | Authors: | Sun, D.M, Liu, S.L, Li, S.Y, Yang, F, Tian, C.L. | Deposit date: | 2020-06-28 | Release date: | 2020-10-21 | Method: | ELECTRON MICROSCOPY (3.9 Å) | Cite: | Structural insights into human acid-sensing ion channel 1a inhibition by snake toxin mambalgin1. Elife, 9, 2020
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7CP0
| Crystal Structure of double mutant Y115E Y117E human Secretory Glutaminyl Cyclase | Descriptor: | 1,2-ETHANEDIOL, Glutaminyl-peptide cyclotransferase, SULFATE ION, ... | Authors: | Dileep, K.V, Ihara, K, Sakai, N, Shirozu, M, Zhang, K.Y.J. | Deposit date: | 2020-08-05 | Release date: | 2021-01-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Piperidine-4-carboxamide as a new scaffold for designing secretory glutaminyl cyclase inhibitors. Int.J.Biol.Macromol., 170, 2020
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7CM0
| Crystal structure of a glutaminyl cyclase in complex with NHV-1009 | Descriptor: | 1-(cyclopentylmethyl)-1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea, Glutaminyl-peptide cyclotransferase, ZINC ION | Authors: | Lee, J.W, Song, J.Y, Jang, T.H, Ha, J.H. | Deposit date: | 2020-07-23 | Release date: | 2021-12-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of highly potent human glutaminyl cyclase (QC) inhibitors as anti-Alzheimer's agents by the combination of pharmacophore-based and structure-based design. Eur.J.Med.Chem., 226, 2021
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7DBW
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7DCC
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7D8E
| Crystal Structure of double mutant Y115E Y117E human Secretory Glutaminyl Cyclase in complex with LSB-09 | Descriptor: | 1,2-ETHANEDIOL, Glutaminyl-peptide cyclotransferase, SULFATE ION, ... | Authors: | Dileep, K.V, Ihara, K, Sakai, N, Shirozu, M, Zhang, K.Y.J. | Deposit date: | 2020-10-08 | Release date: | 2021-12-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structure of double mutant Y115E Y117E human Secretory Glutaminyl Cyclase in complex with LSB-09 To Be Published
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7D1C
| Crystal structure of mouse Cryptochrome 1 in complex with compound TH303 | Descriptor: | Cryptochrome-1, N-[2-(4-methoxyphenyl)-5,5-bis(oxidanylidene)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(phenylcarbonyl)benzamide | Authors: | Miller, S.A, Hirota, T. | Deposit date: | 2020-09-14 | Release date: | 2021-01-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Photopharmacological Manipulation of Mammalian CRY1 for Regulation of the Circadian Clock. J.Am.Chem.Soc., 143, 2021
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7D19
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7BV8
| Mature 50S ribosomal subunit from RrmJ knock out E.coli strain | Descriptor: | 23S rRNA, 50S ribosomal protein L10, 50S ribosomal protein L11, ... | Authors: | Wang, W, Li, W.Q, Ge, X.L, Yan, K.G, Mandava, C.S, Sanyal, S, Gao, N. | Deposit date: | 2020-04-09 | Release date: | 2020-07-01 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3.14 Å) | Cite: | Loss of a single methylation in 23S rRNA delays 50S assembly at multiple late stages and impairs translation initiation and elongation. Proc.Natl.Acad.Sci.USA, 117, 2020
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7B2G
| Crystal structure of R120Q GDAP1 mutant | Descriptor: | GLYCEROL, Ganglioside-induced differentiation-associated protein 1 | Authors: | Nguyen, G.T.T, Sutinen, A, Kursula, P. | Deposit date: | 2020-11-26 | Release date: | 2021-12-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Conserved intramolecular networks in GDAP1 are closely connected to CMT-linked mutations and protein stability. Plos One, 18, 2023
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7E4Z
| Crystal structure of tubulin in complex with Maytansinol | Descriptor: | (1R,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-6,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaene-8,23-dione, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | Authors: | Wang, Y, Li, W. | Deposit date: | 2021-02-16 | Release date: | 2021-07-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | C3 ester side chain plays a pivotal role in the antitumor activity of Maytansinoids. Biochem.Biophys.Res.Commun., 566, 2021
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7E4Q
| Crystal structure of tubulin in complex with L-DM1-SMe | Descriptor: | (1S,2R,3R,5R,6R,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl (2S)-2-{methyl[3-(methyldisulfanyl)propanoyl]amino}propanoate (non-preferred name), 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | Authors: | Wang, Y, Li, W. | Deposit date: | 2021-02-14 | Release date: | 2021-07-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.501 Å) | Cite: | C3 ester side chain plays a pivotal role in the antitumor activity of Maytansinoids. Biochem.Biophys.Res.Commun., 566, 2021
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7EJU
| Junin virus(JUNV) RNA polymerase L complexed with Z protein | Descriptor: | MAGNESIUM ION, RING finger protein Z, RNA-directed RNA polymerase L, ... | Authors: | Chen, Y. | Deposit date: | 2021-04-02 | Release date: | 2021-07-07 | Last modified: | 2022-01-19 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Structural basis for recognition and regulation of arenavirus polymerase L by Z protein. Nat Commun, 12, 2021
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5T7F
| PI3Kdelta in complex with the inhibitor GS-643624 | Descriptor: | 2,4-bis(azanyl)-6-[[(1~{S})-1-[5-chloranyl-3-(5-fluoranyl-4-methyl-pyridin-3-yl)-4-oxidanylidene-quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Somoza, J.R, Villasenor, A. | Deposit date: | 2016-09-04 | Release date: | 2016-12-28 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | The Discovery of GS-9901: A Potent, Selective and Metabolically Stable Inhibitor of PI3Kd To Be Published
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