7OEP
 
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 5-(1-(1,3-dimethoxypropan-2-yl)-5-morpholino-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one | | Descriptor: | 1,2-ETHANEDIOL, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, 5-[1-(1,3-dimethoxypropan-2-yl)-5-morpholin-4-yl-benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one, ... | | Authors: | Chung, C. | | Deposit date: | 2021-05-03 | | Release date: | 2021-07-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | Discovery of a Highly Selective BET BD2 Inhibitor from a DNA-Encoded Library Technology Screening Hit.
J.Med.Chem., 64, 2021
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7OES
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1,5-dimethyl-N-(2-(methylamino)-2-oxoethyl)-6-oxo-N-(2-phenylpropyl)-1,6-dihydropyridine-3-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, 1,5-dimethyl-N-[2-(methylamino)-2-oxidanylidene-ethyl]-6-oxidanylidene-N-[(2S)-2-phenylpropyl]pyridine-3-carboxamide, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ... | | Authors: | Chung, C. | | Deposit date: | 2021-05-03 | | Release date: | 2021-07-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.602 Å) | | Cite: | Discovery of a Highly Selective BET BD2 Inhibitor from a DNA-Encoded Library Technology Screening Hit.
J.Med.Chem., 64, 2021
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7OER
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-(2,2-diphenylethyl)-1,5-dimethyl-N-(2-(methylamino)-2-oxoethyl)-6-oxo-1,6-dihydropyridine-3-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, N-(2,2-diphenylethyl)-1,5-dimethyl-N-[2-(methylamino)-2-oxidanylidene-ethyl]-6-oxidanylidene-pyridine-3-carboxamide | | Authors: | Chung, C. | | Deposit date: | 2021-05-03 | | Release date: | 2021-07-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.602 Å) | | Cite: | Discovery of a Highly Selective BET BD2 Inhibitor from a DNA-Encoded Library Technology Screening Hit.
J.Med.Chem., 64, 2021
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7OET
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1,5-dimethyl-N-(2-(methylamino)-2-oxo-1-(tetrahydro-2H-pyran-4-yl)ethyl)-6-oxo-N-(2-phenyl-2-(pyridin-2-yl)ethyl)-1,6-dihydropyridine-3-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, 1,5-dimethyl-~{N}-[(1~{R})-2-(methylamino)-1-(oxan-4-yl)-2-oxidanylidene-ethyl]-6-oxidanylidene-~{N}-[(2~{S})-2-phenyl-2-pyridin-2-yl-ethyl]pyridine-3-carboxamide, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ... | | Authors: | Chung, C. | | Deposit date: | 2021-09-21 | | Release date: | 2021-10-13 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Discovery of a Highly Selective BET BD2 Inhibitor from a DNA-Encoded Library Technology Screening Hit.
J.Med.Chem., 64, 2021
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3HA6
 | | Crystal structure of aurora A in complex with TPX2 and compound 10 | | Descriptor: | N~2~-(3,4-dimethoxyphenyl)-N~4~-[2-(2-fluorophenyl)ethyl]-N~6~-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine, Serine/threonine-protein kinase 6, Targeting protein for Xklp2 | | Authors: | Zhao, B, Clark, M.A. | | Deposit date: | 2009-05-01 | | Release date: | 2009-08-04 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Design, synthesis and selection of DNA-encoded small-molecule libraries.
Nat.Chem.Biol., 5, 2009
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3HA8
 | | THE COMPLEX STRUCTURE OF THE MAP KINASE P38/Compound 14b | | Descriptor: | Mitogen-activated protein kinase 14, N~2~-{4-[6-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)-1H-benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl}-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methyl-L-alaninamide | | Authors: | Zhao, B, Clark, M.A. | | Deposit date: | 2009-05-01 | | Release date: | 2009-08-04 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Design, synthesis and selection of DNA-encoded small-molecule libraries.
Nat.Chem.Biol., 5, 2009
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6TPY
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6TPZ
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 5-(1-(1,3-dimethoxypropan-2-yl)-5-morpholino-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one | | Descriptor: | 1,2-ETHANEDIOL, 5-[1-(1,3-dimethoxypropan-2-yl)-5-morpholin-4-yl-benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one, Bromodomain-containing protein 4 | | Authors: | Chung, C. | | Deposit date: | 2019-12-15 | | Release date: | 2020-01-15 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.299 Å) | | Cite: | Discovery of a Bromodomain and Extraterminal Inhibitor with a Low Predicted Human Dose through Synergistic Use of Encoded Library Technology and Fragment Screening.
J.Med.Chem., 63, 2020
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6TQ1
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6TPX
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6TQ2
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5WIX
 | | Crystal structure of P47 of Clostridium botulinum E1 | | Descriptor: | p-47 protein | | Authors: | Lam, K, Liu, S, Qi, R, Jin, R. | | Deposit date: | 2017-07-20 | | Release date: | 2017-10-25 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The hypothetical protein P47 of Clostridium botulinum E1 strain Beluga has a structural topology similar to bactericidal/permeability-increasing protein.
Toxicon, 147, 2018
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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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3V65
 | | Crystal structure of agrin and LRP4 complex | | Descriptor: | Agrin, CALCIUM ION, Low-density lipoprotein receptor-related protein 4 | | Authors: | Zong, Y, Jin, R. | | Deposit date: | 2011-12-18 | | Release date: | 2012-04-25 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Structural basis of agrin-LRP4-MuSK signaling.
Genes Dev., 26, 2012
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7UIB
 | | Crystal structure of BoNT/E receptor binding domain in complex with SV2, VHH, and sialic acid | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, N-acetyl-beta-neuraminic acid, ... | | Authors: | Liu, Z, Jin, R, Chen, P. | | Deposit date: | 2022-03-29 | | Release date: | 2023-04-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Structural basis for botulinum neurotoxin E recognition of synaptic vesicle protein 2.
Nat Commun, 14, 2023
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7UIA
 | | Crystal structure of BoNT/E receptor binding domain in complex with SV2 and VHH | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Liu, Z, Jin, R, Chen, P. | | Deposit date: | 2022-03-28 | | Release date: | 2023-04-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Structural basis for botulinum neurotoxin E recognition of synaptic vesicle protein 2.
Nat Commun, 14, 2023
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7UIE
 | | Crystal structure of HcE-JLE-G6 | | Descriptor: | Botulinum neurotoxin E heavy chain, JLE-G6 | | Authors: | Jin, R, Lam, K. | | Deposit date: | 2022-03-29 | | Release date: | 2023-04-05 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.23 Å) | | Cite: | Structural basis for botulinum neurotoxin E recognition of synaptic vesicle protein 2.
Nat Commun, 14, 2023
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