6YCC
 
 | | Structure the ananain protease from Ananas comosus covalently bound to the E64 inhibitor | | Descriptor: | Ananain, GLYCEROL, N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE, ... | | Authors: | Azarkan, M, Charlier, P, Herman, R, Delbrassine, F, Sauvage, E, M Rabet, N, Calvo Esposito, R, Kerff, F. | | Deposit date: | 2020-03-18 | | Release date: | 2020-11-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structures of the free and inhibitors-bound forms of bromelain and ananain from Ananas comosus stem and in vitro study of their cytotoxicity.
Sci Rep, 10, 2020
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6YL4
 | | Soluble epoxide hydrolase in complex with 3-((R)-3-(1-hydroxyureido)but-1-yn-1-yl)-N-((S)-3-phenyl-3-(4-trifluoromethoxy)phenyl)propyl)benzamide | | Descriptor: | 3-[(3~{R})-3-[aminocarbonyl(oxidanyl)amino]but-1-ynyl]-~{N}-[(3~{S})-3-phenyl-3-[4-(trifluoromethyloxy)phenyl]propyl]benzamide, Bifunctional epoxide hydrolase 2 | | Authors: | Kramer, J.S, Pogoryelov, D, Hiesinger, K, Proschak, E. | | Deposit date: | 2020-04-06 | | Release date: | 2020-10-21 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.001 Å) | | Cite: | Design, Synthesis, and Structure-Activity Relationship Studies of Dual Inhibitors of Soluble Epoxide Hydrolase and 5-Lipoxygenase.
J.Med.Chem., 63, 2020
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7KHU
 | | Crystal structure of the carbohydrate-binding domain VP8* of human P[4] rotavirus strain BM5265 in complex with LNDFH I | | Descriptor: | Outer capsid protein VP4, alpha-L-fucopyranose-(1-2)-beta-D-galactopyranose-(1-3)-[alpha-L-fucopyranose-(1-4)]2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-beta-D-galactopyranose-(1-4)-beta-D-glucopyranose | | Authors: | Xu, S, Stuckert, M, Burnside, R, McGinnis, K, Jiang, X, Kennedy, M.A. | | Deposit date: | 2020-10-22 | | Release date: | 2021-08-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Structural basis of P[II] rotavirus evolution and host ranges under selection of histo-blood group antigens.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7KI5
 | | Crystal structure of P[6] rotavirus vp8* in complex with LNT | | Descriptor: | Capsid protein, GLYCEROL, TRIETHYLENE GLYCOL, ... | | Authors: | Xu, S, Kennedy, M.A. | | Deposit date: | 2020-10-23 | | Release date: | 2021-08-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Structural basis of P[II] rotavirus evolution and host ranges under selection of histo-blood group antigens.
Proc.Natl.Acad.Sci.USA, 118, 2021
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6PSN
 | | Anthrax toxin protective antigen channels bound to lethal factor | | Descriptor: | CALCIUM ION, Lethal factor, Protective antigen | | Authors: | Hardenbrook, N.J, Liu, S, Zhou, K, Zhou, Z.H, Krantz, B.A. | | Deposit date: | 2019-07-12 | | Release date: | 2020-03-04 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (4.6 Å) | | Cite: | Atomic structures of anthrax toxin protective antigen channels bound to partially unfolded lethal and edema factors.
Nat Commun, 11, 2020
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6PUQ
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6PY2
 | | HLA-TCR complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DQ2.2-glut-L1, GLYCEROL, ... | | Authors: | Ting, Y.T, Peteren, J, Reid, H.H, Rossjohn, J. | | Deposit date: | 2019-07-28 | | Release date: | 2020-01-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.82543421 Å) | | Cite: | A molecular basis for the T cell response in HLA-DQ2.2 mediated celiac disease.
Proc.Natl.Acad.Sci.USA, 117, 2020
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8R4I
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6PYW
 | | Crystal Structure of HLA-B*2705-W60A in complex with LRN, a self-peptide | | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, B-27 alpha chain, ... | | Authors: | Gras, S. | | Deposit date: | 2019-07-31 | | Release date: | 2019-11-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Allelic association with ankylosing spondylitis fails to correlate with human leukocyte antigen B27 homodimer formation.
J.Biol.Chem., 294, 2019
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7KFA
 | | PCSK9 in complex with PCSK9i a 13mer cyclic peptide LDLR disruptor | | Descriptor: | 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, CALCIUM ION, Proprotein convertase subtilisin/kexin type 9, ... | | Authors: | Chopra, R, Xu, M, Spraggon, G. | | Deposit date: | 2020-10-13 | | Release date: | 2021-11-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Identification of a PCSK9-LDLR disruptor peptide with in vivo function.
Cell Chem Biol, 29, 2022
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6PX6
 | | HLA-TCR complex | | Descriptor: | DQ2.2-glut-L1, HLA class II histocompatibility antigen DQ alpha chain, HLA class II histocompatibility antigen DQ beta chain, ... | | Authors: | Ting, Y.T, Reid, H.H, Rossjohn, J. | | Deposit date: | 2019-07-24 | | Release date: | 2020-01-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.00000334 Å) | | Cite: | A molecular basis for the T cell response in HLA-DQ2.2 mediated celiac disease.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6Q01
 | | TDP2 UBA Domain Bound to Ubiquitin at 0.85 Angstroms Resolution, Crystal Form 2 | | Descriptor: | 1,2-ETHANEDIOL, BENZOIC ACID, MAGNESIUM ION, ... | | Authors: | Schellenberg, M.J, Krahn, J.M, Williams, R.S. | | Deposit date: | 2019-08-01 | | Release date: | 2020-04-29 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (0.851 Å) | | Cite: | Ubiquitin stimulated reversal of topoisomerase 2 DNA-protein crosslinks by TDP2.
Nucleic Acids Res., 48, 2020
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7KEV
 | | PCSK9 in complex with a cyclic peptide LDLR disruptor | | Descriptor: | CALCIUM ION, Proprotein convertase subtilisin/kexin type 9, Proprotein convertase subtilisin/kexin type 9 Propeptide, ... | | Authors: | Spraggon, G, Chopra, R. | | Deposit date: | 2020-10-12 | | Release date: | 2021-11-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Identification of a PCSK9-LDLR disruptor peptide with in vivo function.
Cell Chem Biol, 29, 2022
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8QUS
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8QU7
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6QJO
 | | DNA containing both right- and left-handed parallel-stranded G-quadruplexes | | Descriptor: | DNA (28-MER), POTASSIUM ION | | Authors: | Winnerdy, F.R, Bakalar, B, Maity, A, Vandana, J.J, Schmitt, E, Mechulam, Y, Phan, A.T. | | Deposit date: | 2019-01-24 | | Release date: | 2019-07-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | NMR solution and X-ray crystal structures of a DNA molecule containing both right- and left-handed parallel-stranded G-quadruplexes.
Nucleic Acids Res., 47, 2019
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6PYL
 | | Crystal Structure of HLA-B*2703 in complex with KK10, an HIV peptide | | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, B-27:03 alpha chain, ... | | Authors: | Gras, S. | | Deposit date: | 2019-07-30 | | Release date: | 2019-11-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Allelic association with ankylosing spondylitis fails to correlate with human leukocyte antigen B27 homodimer formation.
J.Biol.Chem., 294, 2019
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6YVW
 | | HIF prolyl hydroxylase 2 (PHD2/ EGLN1) in complex with monocyclic BB-328 | | Descriptor: | 4-[(5-bromanyl-4,6-dimethyl-pyridin-2-yl)amino]-4-oxidanylidene-butanoic acid, Egl nine homolog 1, FE (III) ION, ... | | Authors: | Chowdhury, R, Banerji, B, Schofield, C.J. | | Deposit date: | 2020-04-28 | | Release date: | 2020-12-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Use of cyclic peptides to induce crystallization: case study with prolyl hydroxylase domain 2.
Sci Rep, 10, 2020
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6YW1
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8AFQ
 | | Tube assembly of Atg18-PR72AA | | Descriptor: | Autophagy-related protein 18 | | Authors: | Mann, D, Fromm, S, Martinez-Sanchez, A, Gopaldass, N, Mayer, A, Sachse, C. | | Deposit date: | 2022-07-18 | | Release date: | 2023-11-01 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Atg18 oligomer organization in assembled tubes and on lipid membrane scaffolds.
Nat Commun, 14, 2023
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8AFW
 | | Tube assembly of Atg18-WT | | Descriptor: | Autophagy-related protein 18 | | Authors: | Mann, D, Fromm, S, Martinez-Sanchez, A, Gopaldass, N, Mayer, A, Sachse, C. | | Deposit date: | 2022-07-18 | | Release date: | 2023-11-01 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Atg18 oligomer organization in assembled tubes and on lipid membrane scaffolds.
Nat Commun, 14, 2023
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6YVT
 | | HIF prolyl hydroxylase 2 (PHD2/ EGLN1) in complex with MD-253 | | Descriptor: | 2-[[5-(6-methoxynaphthalen-2-yl)-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid, Egl nine homolog 1, GLYCEROL, ... | | Authors: | Chowdhury, R, Demetriades, M, Schofield, C.J. | | Deposit date: | 2020-04-28 | | Release date: | 2020-05-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.847 Å) | | Cite: | Dynamic combinatorial chemistry employing boronic acids/boronate esters leads to potent oxygenase inhibitors.
Angew.Chem.Int.Ed.Engl., 51, 2012
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8B20
 | | NDM-1 metallo-beta-lactamase in complex with triazole-based inhibitor CP57 | | Descriptor: | 1,2-ETHANEDIOL, 2-[(~{E})-[3-sulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]iminomethyl]benzoic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Vascon, F, Lazzarato, L, Bersani, M, Gianquinto, E, Docquier, J.D, Spyrakis, F, Tondi, D, Cendron, L. | | Deposit date: | 2022-09-12 | | Release date: | 2023-12-27 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Structure-Based Optimization of 1,2,4-Triazole-3-Thione Derivatives: Improving Inhibition of NDM-/VIM-Type Metallo-beta-Lactamases and Synergistic Activity on Resistant Bacteria.
Pharmaceuticals, 16, 2023
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8B1Z
 | | NDM-1 metallo-beta-lactamase in complex with triazole-based inhibitor CP56 | | Descriptor: | 1,2-ETHANEDIOL, 3-[(~{E})-[3-sulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]iminomethyl]benzoic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Vascon, F, Lazzarato, L, Bersani, M, Gianquinto, E, Docquier, J.D, Spyrakis, F, Tondi, D, Cendron, L. | | Deposit date: | 2022-09-12 | | Release date: | 2023-12-27 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-Based Optimization of 1,2,4-Triazole-3-Thione Derivatives: Improving Inhibition of NDM-/VIM-Type Metallo-beta-Lactamases and Synergistic Activity on Resistant Bacteria.
Pharmaceuticals, 16, 2023
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8B1W
 | | NDM-1 metallo-beta-lactamase in complex with triazole-based inhibitor CP35 | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-[(~{E})-(3-bromophenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thiol, ... | | Authors: | Vascon, F, Lazzarato, L, Bersani, M, Gianquinto, E, Docquier, J.D, Spyrakis, F, Tondi, D, Cendron, L. | | Deposit date: | 2022-09-12 | | Release date: | 2023-12-27 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-Based Optimization of 1,2,4-Triazole-3-Thione Derivatives: Improving Inhibition of NDM-/VIM-Type Metallo-beta-Lactamases and Synergistic Activity on Resistant Bacteria.
Pharmaceuticals, 16, 2023
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