7UZ2
 
 | | Structure of beta-glycosidase from Sulfolobus solfataricus in complex with C5a-fluoro-valienide. | | Descriptor: | (1R,2S,3R,4R)-5-fluoro-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol, Beta-galactosidase | | Authors: | Danby, P.M, Jeong, A, Sim, L, Sweeney, R.P, Wardman, J.F, Geissner, A, Worrall, L.J, Strynadka, N.C.J, Withers, S.G. | | Deposit date: | 2022-05-08 | | Release date: | 2023-04-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Vinyl Halide-Modified Unsaturated Cyclitols are Mechanism-Based Glycosidase Inhibitors.
Angew.Chem.Int.Ed.Engl., 62, 2023
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6XVY
 | | Human myelin protein P2 mutant R88Q | | Descriptor: | CHLORIDE ION, CITRIC ACID, Myelin P2 protein, ... | | Authors: | Ruskamo, S, Lehtimaki, M, Kursula, P. | | Deposit date: | 2020-01-22 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Cryo-EM, X-ray diffraction, and atomistic simulations reveal determinants for the formation of a supramolecular myelin-like proteolipid lattice.
J.Biol.Chem., 295, 2020
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7GGE
 | | 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-6d04362c-1 (Mpro-x12419) | | Descriptor: | 2-(1H-benzotriazol-1-yl)-N-benzyl-N-[4-(dimethylamino)phenyl]acetamide, 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 (1.63 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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6PPG
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7GGF
 | | 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-6d04362c-2 (Mpro-x12423) | | Descriptor: | 2-(1H-benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]acetamide, 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 (1.831 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7GGQ
 | | 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 EDJ-MED-92e193ae-1 (Mpro-x12692) | | Descriptor: | (4R)-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-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 (1.811 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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6XXI
 | | Crystal Structure of Human Deoxyhypusine Synthase in complex with NAD | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Wator, E, Wilk, P, Grudnik, P. | | Deposit date: | 2020-01-27 | | Release date: | 2020-04-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.679 Å) | | Cite: | Half Way to Hypusine-Structural Basis for Substrate Recognition by Human Deoxyhypusine Synthase.
Biomolecules, 10, 2020
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7GGV
 | | 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 MIC-UNK-91acba05-6 (Mpro-x12710) | | Descriptor: | (4R)-6-chloro-N-(isoquinolin-4-yl)-1-methyl-1,2,3,4-tetrahydroquinoline-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 (1.97 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7AU5
 | | Tubulin-noscapine-analogue-14e complex | | Descriptor: | (5~{R})-5-[(1~{S})-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-~{N}-ethyl-4-methoxy-7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Yong, C, Devine, S.M, Abel, A.-C, Muthiah, D, Gao, X, Callaghan, R, Capuano, B, Steinmetz, M.O, Prota, A.E, Scammels, P.J. | | Deposit date: | 2020-11-02 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | 1,3-Benzodioxole-Modified Noscapine Analogues: Synthesis, Antiproliferative Activity, and Tubulin-Bound Structure.
Chemmedchem, 16, 2021
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7GGX
 | | 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 EDG-MED-971238d3-5 (Mpro-x12716) | | Descriptor: | (4R)-4-(aminomethyl)-6-chloro-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 (1.85 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7GH6
 | | 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-916-2 (Mpro-x2910) | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[2-(2-methoxyphenoxy)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide | | 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 (1.57 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7ROV
 | | KRAS G12D Mutant in complex with GMPPCP and cyclic peptide MP-9903 | | Descriptor: | Cyclic peptide MP-9903, GLYCEROL, Isoform 2B of GTPase KRas, ... | | Authors: | Orth, P. | | Deposit date: | 2021-08-02 | | Release date: | 2021-09-22 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Discovery of cell active macrocyclic peptides with on-target inhibition of KRAS signaling.
Chem Sci, 12, 2021
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5NQU
 | | Tubulin Darpin cryo structure | | Descriptor: | Designed Ankyrin Repeat Protein (DARPIN) D1, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Weinert, T, Olieric, N, James, D, Gashi, D, Nogly, P, Jaeger, K, Steinmetz, M.O, Standfuss, J. | | Deposit date: | 2017-04-21 | | Release date: | 2017-09-27 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Serial millisecond crystallography for routine room-temperature structure determination at synchrotrons.
Nat Commun, 8, 2017
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5NM5
 | | Tubulin Darpin room-temperature structure in complex with Colchicine determined by serial millisecond crystallography | | Descriptor: | Designed Ankyrin Repeat Protein (DARPIN) D1, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Weinert, T, Olieric, N, James, D, Gashi, D, Nogly, P, Jaeger, K, Steinmetz, M.O, Standfuss, J. | | Deposit date: | 2017-04-05 | | Release date: | 2017-09-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Serial millisecond crystallography for routine room-temperature structure determination at synchrotrons.
Nat Commun, 8, 2017
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7GHB
 | | 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 GAB-REV-70cc3ca5-8 (Mpro-x3080) | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N~2~-methyl-N-(4-methylpyridin-3-yl)-N~2~-(quinoline-8-sulfonyl)glycinamide | | 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 (1.56 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7UZ1
 | | Structure of beta-glycosidase from Sulfolobus solfataricus in complex with C5a-bromo-valienide. | | Descriptor: | (1R,2S,3R,4R)-5-bromo-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol, 1,2-ETHANEDIOL, Beta-galactosidase | | Authors: | Danby, P.M, Jeong, A, Sim, L, Sweeney, R.P, Wardman, J.F, Karimi, R, Geissner, A, Worrall, L.J, Strynadka, N.C.J, Withers, S.G. | | Deposit date: | 2022-05-08 | | Release date: | 2023-04-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Vinyl Halide-Modified Unsaturated Cyclitols are Mechanism-Based Glycosidase Inhibitors.
Angew.Chem.Int.Ed.Engl., 62, 2023
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7GHD
 | | 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 BAR-COM-4e090d3a-57 (Mpro-x3298) | | Descriptor: | (2S)-N-{2-[(4-fluorobenzene-1-sulfonyl)amino]phenyl}-2-hydroxy-2-(pyridin-3-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 (1.97 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7GHC
 | | 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 GAB-REV-70cc3ca5-13 (Mpro-x3108) | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-methylpyridin-3-yl)-N~2~-[(pyridin-3-yl)acetyl]glycinamide | | 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 (1.48 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7MXE
 | | Ab1245 Fab in complex with BG505 SOSIP.664 and 8ANC195 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 8ANC195 G52K5 Fab heavy chain, ... | | Authors: | Abernathy, M.E, Bjorkman, P.J. | | Deposit date: | 2021-05-19 | | Release date: | 2021-10-27 | | Last modified: | 2021-11-03 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Antibody elicited by HIV-1 immunogen vaccination in macaques displaces Env fusion peptide and destroys a neutralizing epitope.
Npj Vaccines, 6, 2021
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6P0R
 | | Methyltransferase domain of human suppressor of variegation 3-9 homolog 2 (SUV39H2) in complex with OTS186935 inhibitor | | Descriptor: | (3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-[(pyridin-4-yl)methyl]pyrrolidin-3-amine, Histone-lysine N-methyltransferase SUV39H2, UNKNOWN ATOM OR ION, ... | | Authors: | Halabelian, L, Dong, A, Zeng, H, Loppnau, P, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-05-17 | | Release date: | 2019-05-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Methyltransferase domain of human suppressor of variegation 3-9 homolog 2 (SUV39H2) in complex with OTS186935 inhibitor
to be published
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7R96
 | | Self-Assembled 3D DNA Hexagonal Tensegrity Triangle | | Descriptor: | DNA (5'-D(*AP*GP*GP*CP*AP*GP*CP*CP*TP*GP*TP*AP*CP*GP*GP*AP*CP*AP*TP*CP*A)-3'), DNA (5'-D(*TP*CP*TP*GP*AP*TP*GP*T)-3'), DNA (5'-D(P*CP*CP*GP*TP*AP*CP*A)-3'), ... | | Authors: | Lu, B, Vecchioni, S, Ohayon, Y.P, Sha, R, Mao, C, Seeman, N.C. | | Deposit date: | 2021-06-28 | | Release date: | 2021-10-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (5.68 Å) | | Cite: | 3D Hexagonal Arrangement of DNA Tensegrity Triangles.
Acs Nano, 15, 2021
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7R75
 | | Structure of human SHP2 in complex with compound 16 | | Descriptor: | 6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chlorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Leonard, P.G, Cross, J. | | Deposit date: | 2021-06-24 | | Release date: | 2021-10-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor.
J.Med.Chem., 64, 2021
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7R7D
 | | Structure of human SHP2 in complex with compound 22 | | Descriptor: | 4-[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-N-methylpyridin-2-amine, TETRAETHYLENE GLYCOL, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Leonard, P.G, Cross, J. | | Deposit date: | 2021-06-24 | | Release date: | 2021-10-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor.
J.Med.Chem., 64, 2021
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6PL5
 | | Structural coordination of polymerization and crosslinking by a peptidoglycan synthase complex | | Descriptor: | Penicillin-binding protein 2/cell division protein FtsI, Peptidoglycan glycosyltransferase RodA, Unknown peptide | | Authors: | Sjodt, M, Rohs, P.D.A, Erlandson, S.C, Zheng, S, Rudner, D.Z, Bernhardt, T.G, Kruse, A.C. | | Deposit date: | 2019-06-30 | | Release date: | 2020-03-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Structural coordination of polymerization and crosslinking by a SEDS-bPBP peptidoglycan synthase complex.
Nat Microbiol, 5, 2020
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7UMJ
 | | Crystal structure of recombinant Solieria filiformis lectin (rSfL) | | Descriptor: | Lectin SfL-1, SULFATE ION | | Authors: | Chaves, R.P, Bezerra, E.H.S, da Silva, F.M.S, Carneiro, R.F, Sampaio, A.H, Rocha, B.A.M, Nagano, C.S. | | Deposit date: | 2022-04-07 | | Release date: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Structural study and antimicrobial and wound healing effects of lectin from Solieria filiformis (Kutzing) P.W.Gabrielson.
Biochimie, 214, 2023
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