7WFR
 
 | | Human Nav1.8 with A-803467, class III | | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Yan, N, Pan, X.J, Huang, X.S, Huang, G.X. | | Deposit date: | 2021-12-27 | | Release date: | 2022-08-03 | | Last modified: | 2022-09-21 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structural basis for high-voltage activation and subtype-specific inhibition of human Na v 1.8.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7WEL
 | | Human Nav1.8 with A-803467, class II | | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Yan, N, Pan, X.J, Huang, X.S, Huang, G.X. | | Deposit date: | 2021-12-23 | | Release date: | 2022-08-03 | | Last modified: | 2022-09-21 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structural basis for high-voltage activation and subtype-specific inhibition of human Na v 1.8.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7WE4
 | | Human Nav1.8 with A-803467, class I | | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Yan, N, Pan, X.J, Huang, X.S, Huang, G.X. | | Deposit date: | 2021-12-22 | | Release date: | 2022-08-03 | | Last modified: | 2022-09-21 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Structural basis for high-voltage activation and subtype-specific inhibition of human Na v 1.8.
Proc.Natl.Acad.Sci.USA, 119, 2022
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5IO1
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3U3E
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4HYI
 | | X-RAY Crystal structure of compound 40 bound to human chk1 kinase domain | | Descriptor: | 2-(1H-indazol-1-yl)-N-[2-(piperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide, GLYCEROL, Serine/threonine-protein kinase Chk1 | | Authors: | Fischmann, T.O. | | Deposit date: | 2012-11-13 | | Release date: | 2013-03-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.399 Å) | | Cite: | Structure-based design and optimization of 2-aminothiazole-4-carboxamide as a new class of CHK1 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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4HYH
 | | X-RAY Crystal structure of compound 39 bound to human chk1 kinase domain | | Descriptor: | 2-(6-methoxy-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-[4-(piperazin-1-yl)pyridin-3-yl]-1,3-thiazole-4-carboxamide, Serine/threonine-protein kinase Chk1 | | Authors: | Fischmann, T.O. | | Deposit date: | 2012-11-13 | | Release date: | 2013-03-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-based design and optimization of 2-aminothiazole-4-carboxamide as a new class of CHK1 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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6PZ4
 | | co-crystal structure of BACE with inhibitor AM-6494 | | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | Authors: | Huang, X. | | Deposit date: | 2019-07-31 | | Release date: | 2019-10-23 | | Last modified: | 2020-03-25 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of AM-6494: A Potent and Orally Efficacious beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitor with in Vivo Selectivity over BACE2.
J.Med.Chem., 63, 2020
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7CFD
 | | Drosophila melanogaster Krimper eTud2-AubR15me2 complex | | Descriptor: | FI20010p1, Protein aubergine | | Authors: | Hu, H, Li, S. | | Deposit date: | 2020-06-25 | | Release date: | 2021-06-02 | | Last modified: | 2021-09-15 | | Method: | X-RAY DIFFRACTION (2.704 Å) | | Cite: | Binding of guide piRNA triggers methylation of the unstructured N-terminal region of Aub leading to assembly of the piRNA amplification complex.
Nat Commun, 12, 2021
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7CFC
 | | Drosophila melanogaster Krimper eTud1-Ago3 complex | | Descriptor: | FI20010p1, Protein argonaute-3 | | Authors: | Hu, H, Li, S. | | Deposit date: | 2020-06-25 | | Release date: | 2021-06-02 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Binding of guide piRNA triggers methylation of the unstructured N-terminal region of Aub leading to assembly of the piRNA amplification complex.
Nat Commun, 12, 2021
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7CFB
 | | Drosophila melanogaster Krimper eTud1 apo structure | | Descriptor: | FI20010p1, SULFATE ION | | Authors: | Hu, H, Li, S. | | Deposit date: | 2020-06-25 | | Release date: | 2021-06-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Binding of guide piRNA triggers methylation of the unstructured N-terminal region of Aub leading to assembly of the piRNA amplification complex.
Nat Commun, 12, 2021
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3GXU
 | | Crystal structure of Eph receptor and ephrin complex | | Descriptor: | Ephrin type-A receptor 4, Ephrin-B2 | | Authors: | Qin, H.N, Song, J.X. | | Deposit date: | 2009-04-03 | | Release date: | 2009-10-27 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural characterization of the EphA4-ephrin-B2 complex reveals new features enabling Eph-ephrin binding promiscuity
J.Biol.Chem., 2009
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2KOU
 | | DICER LIKE protein | | Descriptor: | Dicer-like protein 4 | | Authors: | Qin, H, Song, J, Yuan, Y.A. | | Deposit date: | 2009-09-30 | | Release date: | 2010-02-16 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Structure of the Arabidopsis thaliana DCL4 DUF283 domain reveals a noncanonical double-stranded RNA-binding fold for protein-protein interaction
Rna, 2010
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5XSR
 | | novel orally efficacious inhibitors complexed with PARP1 | | Descriptor: | 6-fluoranyl-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide, Poly [ADP-ribose] polymerase 1, SULFATE ION | | Authors: | Liu, Q, Xu, Y. | | Deposit date: | 2017-06-15 | | Release date: | 2018-04-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design and synthesis of 2-(4,5,6,7-tetrahydrothienopyridin-2-yl)-benzoimidazole carboxamides as novel orally efficacious Poly(ADP-ribose)polymerase (PARP) inhibitors
Eur J Med Chem, 145, 2018
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5XST
 | | novel orally efficacious inhibitors complexed with PARP1 | | Descriptor: | 6-fluoranyl-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide, Poly [ADP-ribose] polymerase 1, SULFATE ION | | Authors: | Liu, Q, Xu, Y. | | Deposit date: | 2017-06-15 | | Release date: | 2018-04-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design and synthesis of 2-(4,5,6,7-tetrahydrothienopyridin-2-yl)-benzoimidazole carboxamides as novel orally efficacious Poly(ADP-ribose)polymerase (PARP) inhibitors
Eur J Med Chem, 145, 2018
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5XSU
 | | novel orally efficacious inhibitors complexed with PARP1 | | Descriptor: | 6-fluoranyl-2-(4,5,6,7-tetrahydrofuro[2,3-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide, Poly [ADP-ribose] polymerase 1, SULFATE ION | | Authors: | Liu, Q, Xu, Y. | | Deposit date: | 2017-06-15 | | Release date: | 2018-04-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Design and synthesis of 2-(4,5,6,7-tetrahydrothienopyridin-2-yl)-benzoimidazole carboxamides as novel orally efficacious Poly(ADP-ribose)polymerase (PARP) inhibitors
Eur J Med Chem, 145, 2018
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6ZGC
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound Saracatinib (AZD0530) | | Descriptor: | Activin receptor type I, N-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-7-[2-(4-METHYLPIPERAZIN-1-YL)ETHOXY]-5-(TETRAHYDRO-2H-PYRAN-4-YLOXY)QUINAZOLIN-4-AMINE, PHOSPHATE ION, ... | | Authors: | Williams, E.P, Galan Bartual, S, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2020-06-18 | | Release date: | 2020-07-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Saracatinib is an efficacious clinical candidate for fibrodysplasia ossificans progressiva.
JCI Insight, 6, 2021
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4FAD
 | | Design and Synthesis of a Novel Pyrrolidinyl Pyrido Pyrimidinone Derivative as a Potent Inhibitor of PI3Ka and mTOR | | Descriptor: | 2-amino-6-(5-fluoro-6-methoxypyridin-3-yl)-4-methyl-8-(pyrrolidin-1-yl)pyrido[2,3-d]pyrimidin-7(8H)-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Greasley, S.E, Knighton, D.R, LaFleur Rogers, C.M. | | Deposit date: | 2012-05-22 | | Release date: | 2013-04-03 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Design and synthesis of a novel pyrrolidinyl pyrido pyrimidinone derivative as a potent inhibitor of PI3Kalpha and mTOR
Bioorg.Med.Chem.Lett., 22, 2012
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5VMR
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5VSW
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5VID
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5VLI
 | | Computationally designed inhibitor peptide HB1.6928.2.3 in complex with influenza hemagglutinin (A/PuertoRico/8/1934) | | Descriptor: | 2,5,8,11-TETRAOXATRIDECANE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Bernard, S.M, Wilson, I.A. | | Deposit date: | 2017-04-25 | | Release date: | 2017-09-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.799 Å) | | Cite: | Massively parallel de novo protein design for targeted therapeutics.
Nature, 550, 2017
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6DHC
 | | X-ray structure of BACE1 in complex with a bicyclic isoxazoline carboxamide as the P3 ligand | | Descriptor: | (3R,3aR,6aS)-N-[(4R,7S,8S,10R,13S)-8-hydroxy-10,17-dimethyl-7-(2-methylpropyl)-5,11,14-trioxo-13-(propan-2-yl)-2-thia-6,12,15-triazaoctadecan-4-yl]hexahydrofuro[3,2-d][1,2]oxazole-3-carboxamide, Beta-secretase 1, GLYCEROL, ... | | Authors: | Mesecar, A.D, Lendy, E.K. | | Deposit date: | 2018-05-19 | | Release date: | 2018-07-25 | | Last modified: | 2020-01-01 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Design, synthesis, X-ray studies, and biological evaluation of novel BACE1 inhibitors with bicyclic isoxazoline carboxamides as the P3 ligand.
Bioorg. Med. Chem. Lett., 28, 2018
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6R8X
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6E6J
 | | BRD2_Bromodomain2 complex with inhibitor 744 | | Descriptor: | Bromodomain-containing protein 2, N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide | | Authors: | Longenecker, K.L, Park, C.H, Bigelow, L. | | Deposit date: | 2018-07-25 | | Release date: | 2019-07-31 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Selective inhibition of the BD2 bromodomain of BET proteins in prostate cancer.
Nature, 578, 2020
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