5K16
 
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6PJG
 | | HIV-1 Protease NL4-3 WT in Complex with LR3-97 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-alanyl]amino}-1,6-diphenylhexan-2-yl]carbamate, Protease NL4-3 | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-06-28 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere.
J.Med.Chem., 63, 2020
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5JUC
 | | Crystal structure of glucosyl-3-phosphoglycerate synthase from Mycobacterium tuberculosis in complex with Mn2+, uridine-diphosphate (UDP) and glucosyl-3-phosphoglycerate (GPG) - GpgS*GPG*UDP*Mn2+_2 | | Descriptor: | (2R)-2-(alpha-D-glucopyranosyloxy)-3-(phosphonooxy)propanoic acid, 1,2-ETHANEDIOL, Glucosyl-3-phosphoglycerate synthase, ... | | Authors: | Albesa-Jove, D, Sancho-Vaello, E, Rodrigo-Unzueta, A, Comino, N, Carreras-Gonzalez, A, Arrasate, P, Urresti, S, Guerin, M.E. | | Deposit date: | 2016-05-10 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural Snapshots and Loop Dynamics along the Catalytic Cycle of Glycosyltransferase GpgS.
Structure, 25, 2017
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6PJC
 | | HIV-1 Protease NL4-3 WT in Complex with LR4-41 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-5-{[(2,6-dimethylphenoxy)acetyl]amino}-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate, Protease NL4-3, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-06-28 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.965 Å) | | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere.
J.Med.Chem., 63, 2020
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5JQX
 | | Crystal structure of glucosyl-3-phosphoglycerate synthase from Mycobacterium tuberculosis in complex with phosphoglyceric acid (PGA) - GpgS*PGA | | Descriptor: | 3-PHOSPHOGLYCERIC ACID, Glucosyl-3-phosphoglycerate synthase | | Authors: | Albesa-Jove, D, Sancho-Vaello, E, Rodrigo-Unzueta, A, Comino, N, Carreras-Gonzalez, A, Arrasate, P, Urresti, S, Guerin, M.E. | | Deposit date: | 2016-05-05 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | Structural Snapshots and Loop Dynamics along the Catalytic Cycle of Glycosyltransferase GpgS.
Structure, 25, 2017
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8B56
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the inhibitor GD-9 | | Descriptor: | (2~{S})-4-(2-chloranylethanoyl)-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide, 3C-like proteinase nsp5, BROMIDE ION, ... | | Authors: | Straeter, N, Muller, C.E, Claff, T, Sylvester, K, Weisse, R, Gao, S, Song, L, Liu, X, Zhan, P. | | Deposit date: | 2022-09-21 | | Release date: | 2023-08-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.823 Å) | | Cite: | Discovery and Crystallographic Studies of Nonpeptidic Piperazine Derivatives as Covalent SARS-CoV-2 Main Protease Inhibitors.
J.Med.Chem., 65, 2022
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5CQZ
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5JUO
 | | Saccharomyces cerevisiae 80S ribosome bound with elongation factor eEF2-GDP-sordarin and Taura Syndrome Virus IRES, Structure I (fully rotated 40S subunit) | | Descriptor: | 18S ribosomal RNA, 25S ribosomal RNA, 5.8S ribosomal RNA, ... | | Authors: | Abeyrathne, P, Koh, C.S, Grant, T, Grigorieff, N, Korostelev, A.A. | | Deposit date: | 2016-05-10 | | Release date: | 2016-10-05 | | Last modified: | 2019-11-27 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Ensemble cryo-EM uncovers inchworm-like translocation of a viral IRES through the ribosome.
Elife, 5, 2016
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5CR7
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5KCE
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-methyl, 2-chlorobenzyl OBHS-N derivative | | Descriptor: | (1S,2R,4S)-N-(2-chlorophenyl)-5,6-bis(4-hydroxyphenyl)-N-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Dharmarajan, V, Goswami, D, Kastrati, I, Novick, S, Nowak, J, Zhou, H.B, Boonmuen, N, Zhao, Y, Min, J, Frasor, J, Katzenellenbogen, B.S, Griffin, P.R, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2016-06-06 | | Release date: | 2016-11-16 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.847 Å) | | Cite: | Full antagonism of the estrogen receptor without a prototypical ligand side chain.
Nat. Chem. Biol., 13, 2017
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5KGN
 | | 1.95A resolution structure of independent phosphoglycerate mutase from C. elegans in complex with a macrocyclic peptide inhibitor (2d) | | Descriptor: | 2,3-bisphosphoglycerate-independent phosphoglycerate mutase, CHLORIDE ION, GLYCEROL, ... | | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Yu, H, Dranchak, P, MacArthur, R, Li, Z, Carlow, T, Suga, H, Inglese, J. | | Deposit date: | 2016-06-13 | | Release date: | 2017-04-05 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Macrocycle peptides delineate locked-open inhibition mechanism for microorganism phosphoglycerate mutases.
Nat Commun, 8, 2017
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5K0W
 | | Crystal structure of the metallo-beta-lactamase GOB-18 from Elizabethkingia meningoseptica | | Descriptor: | CHLORIDE ION, Class B carbapenemase GOB-18, GLYCEROL, ... | | Authors: | Buschiazzo, A, Larrieux, N, Vila, A.J, Lisa, M.N, Moran-Barrio, J. | | Deposit date: | 2016-05-17 | | Release date: | 2016-08-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Crystal Structure of the Metallo-beta-Lactamase GOB in the Periplasmic Dizinc Form Reveals an Unusual Metal Site.
Antimicrob.Agents Chemother., 60, 2016
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5K44
 | | Structure of Mycobacterium thermoresistibile trehalose-6-phosphate synthase in a complex with Trehalose-6-phosphate. | | Descriptor: | 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 6-O-phosphono-alpha-D-glucopyranose-(1-1)-alpha-D-glucopyranose, ... | | Authors: | Mendes, V, Verma, N, Blaszczyk, M, Blundell, T.L. | | Deposit date: | 2016-05-20 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.925 Å) | | Cite: | Mycobacterial OtsA Structures Unveil Substrate Preference Mechanism and Allosteric Regulation by 2-Oxoglutarate and 2-Phosphoglycerate.
Mbio, 10, 2019
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5K1B
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5K41
 | | Structure of Mycobacterium thermoresistibile trehalose-6-phosphate synthase in a complex with ADP-glucose. | | Descriptor: | 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ADENOSINE-5'-DIPHOSPHATE-GLUCOSE, ... | | Authors: | Mendes, V, Verma, N, Blaszczyk, M, Blundell, T.L. | | Deposit date: | 2016-05-20 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.971 Å) | | Cite: | Mycobacterial OtsA Structures Unveil Substrate Preference Mechanism and Allosteric Regulation by 2-Oxoglutarate and 2-Phosphoglycerate.
Mbio, 10, 2019
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5KGM
 | | 2.95A resolution structure of Apo independent phosphoglycerate mutase from C. elegans (monoclinic form) | | Descriptor: | 2,3-bisphosphoglycerate-independent phosphoglycerate mutase, CHLORIDE ION, MANGANESE (II) ION, ... | | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Yu, H, Dranchak, P, MacArthur, R, Li, Z, Carlow, T, Suga, H, Inglese, J. | | Deposit date: | 2016-06-13 | | Release date: | 2017-04-05 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Macrocycle peptides delineate locked-open inhibition mechanism for microorganism phosphoglycerate mutases.
Nat Commun, 8, 2017
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5KH6
 | | SETDB1 in complex with a fragment candidate | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | | Authors: | Walker, J.R, Harding, R.J, Mader, P, Dobrovetsky, E, Dong, A, Collins, P, Pearce, N, Brandao-Neto, J, Douangamath, A, von Delft, F, Brown, P.J, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Santhakumar, V, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-06-14 | | Release date: | 2016-09-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | SETDB1 in complex with a fragment candidate
To be published
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5KCU
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-ethyl, alpha-naphthyl OBHS-N derivative | | Descriptor: | (1S,2R,4S)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(naphthalen-2-yl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor, NCOA2 | | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Dharmarajan, V, Goswami, D, Kastrati, I, Novick, S, Nowak, J, Zhou, H.B, Boonmuen, N, Zhao, Y, Min, J, Frasor, J, Katzenellenbogen, B.S, Griffin, P.R, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2016-06-07 | | Release date: | 2016-11-16 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Full antagonism of the estrogen receptor without a prototypical ligand side chain.
Nat. Chem. Biol., 13, 2017
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5KEL
 | | EBOV GP in complex with variable Fab domains of IgGs c2G4 and c13C6 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Ebola surface glycoprotein, ... | | Authors: | Pallesen, J, Murin, C.D, de Val, N, Cottrell, C.A, Hastie, K.M, Turner, H.L, Fusco, M.L, Flyak, A.I, Zeitlin, L, Crowe Jr, J.E, Andersen, K.G, Saphire, E.O, Ward, A.B. | | Deposit date: | 2016-06-09 | | Release date: | 2016-09-07 | | Last modified: | 2024-10-30 | | Method: | ELECTRON MICROSCOPY (4.3 Å) | | Cite: | Structures of Ebola virus GP and sGP in complex with therapeutic antibodies.
Nat Microbiol, 1, 2016
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5KCD
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-methyl Substituted OBHS-N derivative | | Descriptor: | (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-methyl-N-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor, NCOA2 | | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Dharmarajan, V, Goswami, D, Kastrati, I, Novick, S, Nowak, J, Zhou, H.B, Boonmuen, N, Zhao, Y, Min, J, Frasor, J, Katzenellenbogen, B.S, Griffin, P.R, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2016-06-06 | | Release date: | 2016-11-16 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Full antagonism of the estrogen receptor without a prototypical ligand side chain.
Nat. Chem. Biol., 13, 2017
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5KEN
 | | EBOV GP in complex with variable Fab domains of IgGs c4G7 and c13C6 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Ebola surface glycoprotein, ... | | Authors: | Pallesen, J, Murin, C.D, de Val, N, Cottrell, C.A, Hastie, K.M, Turner, H.L, Fusco, M.L, Flyak, A.I, Zeitlin, L, Crowe Jr, J.E, Andersen, K.G, Saphire, E.O, Ward, A.B. | | Deposit date: | 2016-06-09 | | Release date: | 2016-09-07 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (4.3 Å) | | Cite: | Structures of Ebola virus GP and sGP in complex with therapeutic antibodies.
Nat Microbiol, 1, 2016
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5KCF
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-ethyl, 4-methoxybenzyl OBHS-N derivative | | Descriptor: | (1R,2S,4R)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, (1S,2R,4S)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor, ... | | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Dharmarajan, V, Goswami, D, Kastrati, I, Novick, S, Nowak, J, Zhou, H.B, Boonmuen, N, Zhao, Y, Min, J, Frasor, J, Katzenellenbogen, B.S, Griffin, P.R, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2016-06-06 | | Release date: | 2016-11-16 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Full antagonism of the estrogen receptor without a prototypical ligand side chain.
Nat. Chem. Biol., 13, 2017
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5KCT
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-ethyl, 4-chlorobenzyl OBHS-N derivative | | Descriptor: | (1R,2S,4R)-N-(4-chlorophenyl)-N-ethyl-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, (1S,2R,4S)-N-(4-chlorophenyl)-N-ethyl-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor, ... | | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Dharmarajan, V, Goswami, D, Kastrati, I, Novick, S, Nowak, J, Zhou, H.B, Boonmuen, N, Zhao, Y, Min, J, Frasor, J, Katzenellenbogen, B.S, Griffin, P.R, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2016-06-07 | | Release date: | 2016-11-16 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Full antagonism of the estrogen receptor without a prototypical ligand side chain.
Nat. Chem. Biol., 13, 2017
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5KGL
 | | 2.45A resolution structure of Apo independent phosphoglycerate mutase from C. elegans (orthorhombic form) | | Descriptor: | 2,3-bisphosphoglycerate-independent phosphoglycerate mutase, CHLORIDE ION, MANGANESE (II) ION, ... | | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Yu, H, Dranchak, P, MacArthur, R, Li, Z, Carlow, T, Suga, H, Inglese, J. | | Deposit date: | 2016-06-13 | | Release date: | 2017-04-05 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Macrocycle peptides delineate locked-open inhibition mechanism for microorganism phosphoglycerate mutases.
Nat Commun, 8, 2017
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7Z3U
 | | Crystal structure of SARS-CoV-2 Main Protease after incubation with Sulfo-Calpeptin | | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, Calpetin, ... | | Authors: | Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A. | | Deposit date: | 2022-03-02 | | Release date: | 2023-03-22 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
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