6XEB
 
 | | STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH KETONE INHIBITOR (COMPOUND E) | | Descriptor: | 5-{(1S)-7,7-dihydroxy-1-[(1-methylazetidine-3-carbonyl)amino]nonyl}-2-phenyl-1H-imidazole-4-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Klein, D.J, Clausen, D. | | Deposit date: | 2020-06-12 | | Release date: | 2020-08-12 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Development of a selective HDAC inhibitor aimed at reactivating the HIV latent reservoir.
Bioorg.Med.Chem.Lett., 30, 2020
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7SLR
 | | HIV Reverse Transcriptase with compound Pyr01 | | Descriptor: | 5-(difluoromethyl)-3-({1-[(5-fluoro-2-oxo-1,2-dihydropyridin-3-yl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl}oxy)-2-methylbenzonitrile, Reverse transcriptase/ribonuclease H | | Authors: | Klein, D.J, Zebisch, M, Gu, M. | | Deposit date: | 2021-10-24 | | Release date: | 2022-11-23 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.179 Å) | | Cite: | Potent targeted activator of cell kill molecules eliminate cells expressing HIV-1.
Sci Transl Med, 15, 2023
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7SLS
 | | HIV Reverse Transcriptase with compound Pyr02 | | Descriptor: | 5-(difluoromethyl)-3-{[1-{[(3S)-5-fluoro-2-methyl-6-oxo-3,6-dihydropyridin-3-yl]methyl}-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl]oxy}-2-methylbenzonitrile, Reverse transcriptase/ribonuclease H | | Authors: | Klein, D.J, Zebisch, M, Gu, M. | | Deposit date: | 2021-10-24 | | Release date: | 2022-11-23 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.078 Å) | | Cite: | Potent targeted activator of cell kill molecules eliminate cells expressing HIV-1.
Sci Transl Med, 15, 2023
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3C9A
 | | High Resolution Crystal Structure of Argos bound to the EGF domain of Spitz | | Descriptor: | BROMIDE ION, Protein giant-lens, Protein spitz | | Authors: | Klein, D.E, Stayrook, S.E, Shi, F, Narayan, K, Lemmon, M.A. | | Deposit date: | 2008-02-15 | | Release date: | 2008-05-20 | | Last modified: | 2017-10-25 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural basis for EGFR ligand sequestration by Argos.
Nature, 453, 2008
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3CA7
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6XEC
 | | STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH KETONE INHIBITOR (COMPOUND O) | | Descriptor: | (1S)-N-{(1S)-1-[5-cyano-2-(4-fluorophenyl)-1H-imidazol-4-yl]-7,7-dihydroxynonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Klein, D.J, Clausen, D. | | Deposit date: | 2020-06-12 | | Release date: | 2020-08-12 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.701 Å) | | Cite: | Development of a selective HDAC inhibitor aimed at reactivating the HIV latent reservoir.
Bioorg.Med.Chem.Lett., 30, 2020
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6XDM
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4ZTJ
 | | Crystal Structure of the Prototype Foamy Virus Intasome with a 2-Pyridinone Aminal Inhibitor | | Descriptor: | (1R,2S,5R)-8'-(3-chloro-4-fluorobenzyl)-6'-hydroxy-1-(hydroxymethyl)-2'-methyl-9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'H)-trione, DNA (5'-D(*AP*TP*TP*GP*TP*CP*AP*TP*GP*GP*AP*AP*TP*TP*TP*CP*GP*CP*A)-3'), DNA (5'-D(*TP*GP*CP*GP*AP*AP*AP*TP*TP*CP*CP*AP*TP*GP*AP*CP*A)-3'), ... | | Authors: | Klein, D.J, Patel, S. | | Deposit date: | 2015-05-14 | | Release date: | 2015-10-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Discovery of 2-Pyridinone Aminals: A Prodrug Strategy to Advance a Second Generation of HIV-1 Integrase Strand Transfer Inhibitors.
J.Med.Chem., 58, 2015
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4ZTF
 | | Crystal Structure of the Prototype Foamy Virus Intasome with a 2-Pyridinone Aminal Inhibitor | | Descriptor: | (1R,2R,5S)-8'-(3-chloro-4-fluorobenzyl)-6'-hydroxy-2'-[(2S)-2-hydroxypropyl]-9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'H)-trione, 17 NUCLEOTIDE PREPROCESSED PFV DONOR DNA (TRANSFERRED STRAND), 19 NUCLEOTIDE PREPROCESSED PFV DONOR DNA (NON-TRANSFERRED STRAND), ... | | Authors: | Klein, D.J, Patel, S. | | Deposit date: | 2015-05-14 | | Release date: | 2015-10-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of 2-Pyridinone Aminals: A Prodrug Strategy to Advance a Second Generation of HIV-1 Integrase Strand Transfer Inhibitors.
J.Med.Chem., 58, 2015
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3K1V
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6PM9
 | | Crystal structure of the core catalytic domain of human O-GlcNAcase bound to MK-8719 | | Descriptor: | (3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol, O-GlcNAcase TIM-barrel domain, O-GlcNAcase stalk domain | | Authors: | Klein, D.J, Selnick, H.G, Duffy, J.L, McEachern, E.J. | | Deposit date: | 2019-07-01 | | Release date: | 2019-09-18 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | Discovery of MK-8719, a Potent O-GlcNAcase Inhibitor as a Potential Treatment for Tauopathies.
J.Med.Chem., 62, 2019
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4GSX
 | | High resolution structure of dengue virus serotype 1 sE containing stem | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Klein, D.E, Choi, J.L, Harrison, S.C. | | Deposit date: | 2012-08-28 | | Release date: | 2012-12-19 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.903 Å) | | Cite: | Structure of a dengue virus envelope protein late-stage fusion intermediate.
J.Virol., 87, 2013
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6WBW
 | | Structure of Human HDAC2 in complex with an ethyl ketone inhibitor | | Descriptor: | CALCIUM ION, DI(HYDROXYETHYL)ETHER, Histone deacetylase 2, ... | | Authors: | Klein, D.J, Yu, W. | | Deposit date: | 2020-03-27 | | Release date: | 2020-05-06 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Discovery of ethyl ketone-based HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation.
Bioorg.Med.Chem.Lett., 30, 2020
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6WBZ
 | | Structure of Human HDAC2 in complex with an ethyl ketone inhibitor containing a spiro-bicyclic group | | Descriptor: | (1S)-N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-6-ethyl-6-azaspiro[2.5]octane-1-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Klein, D.J, Yu, W. | | Deposit date: | 2020-03-28 | | Release date: | 2020-05-06 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Discovery of ethyl ketone-based HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation.
Bioorg.Med.Chem.Lett., 30, 2020
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1S72
 | | REFINED CRYSTAL STRUCTURE OF THE HALOARCULA MARISMORTUI LARGE RIBOSOMAL SUBUNIT AT 2.4 ANGSTROM RESOLUTION | | Descriptor: | 23S ribosomal RNA, 50S ribosomal protein L10e, 50S ribosomal protein L11P, ... | | Authors: | Klein, D.J, Schmeing, T.M, Moore, P.B, Steitz, T.A. | | Deposit date: | 2004-01-28 | | Release date: | 2004-06-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The Roles of Ribosomal Proteins in the Structure, Assembly and Evolution of the Large Ribosomal Subunit
J.Mol.Biol., 340, 2004
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5UOQ
 | | CRYSTAL STRUCTURE OF THE PROTOTYPE FOAMY VIRUS INTASOME WITH A 2- PYRIDINONE AMINAL INHIBITOR (COMPOUND 31) | | Descriptor: | (3R)-8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,7-trioxo-1,2',3',5,7,8,9,10-octahydro-2H-spiro[imidazo[5,1-a][2,6]naphthyridine-3,1'-indene]-7'-carbonitrile, GLYCEROL, INTEGRASE, ... | | Authors: | Klein, D.J. | | Deposit date: | 2017-02-01 | | Release date: | 2017-03-29 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Discovery and optimization of 2-pyridinone aminal integrase strand transfer inhibitors for the treatment of HIV.
Bioorg. Med. Chem. Lett., 27, 2017
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6VLM
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4GT0
 | | Structure of dengue virus serotype 1 sE containing stem to residue 421 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Klein, D.E, Choi, J.L, Harrison, S.C. | | Deposit date: | 2012-08-28 | | Release date: | 2012-12-19 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | Structure of a dengue virus envelope protein late-stage fusion intermediate.
J.Virol., 87, 2013
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5UOP
 | | CRYSTAL STRUCTURE OF THE PROTOTYPE FOAMY VIRUS INTASOME WITH A 2- PYRIDINONE AMINAL INHIBITOR (COMPOUND 18) | | Descriptor: | (1S,2S,5R)-8'-[(3-chloro-4-fluorophenyl)methyl]-2'-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]-6'-hydroxy-9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'H)-trione, GLYCEROL, INTEGRASE, ... | | Authors: | Klein, D.J. | | Deposit date: | 2017-02-01 | | Release date: | 2017-03-29 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Discovery and optimization of 2-pyridinone aminal integrase strand transfer inhibitors for the treatment of HIV.
Bioorg. Med. Chem. Lett., 27, 2017
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7JS8
 | | STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH AN ETHYL KETONE INHIBITOR CONTAINING A SPIRO-BICYCLIC GROUP (COMPOUND 22) | | Descriptor: | (1S)-N-{(1S)-7,7-dihydroxy-1-[4-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]nonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Klein, D.J, Yu, W. | | Deposit date: | 2020-08-14 | | Release date: | 2021-08-11 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.634 Å) | | Cite: | Discovery of Ethyl Ketone-Based Highly Selective HDACs 1, 2, 3 Inhibitors for HIV Latency Reactivation with Minimum Cellular Potency Serum Shift and Reduced hERG Activity.
J.Med.Chem., 64, 2021
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7KBH
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7KBG
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5UHO
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5UHL
 | | Crystal structure of the core catalytic domain of human O-GlcNAcase complexed with Thiamet G | | Descriptor: | (2Z,3aR,5R,6S,7R,7aR)-2-(ethylimino)-5-(hydroxymethyl)hexahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol, O-GlcNAcase TIM-barrel domain, O-GlcNAcase stalk domain | | Authors: | Klein, D.J, Elsen, N.L. | | Deposit date: | 2017-01-11 | | Release date: | 2017-03-29 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (3.14 Å) | | Cite: | Crystal structure of the core catalytic domain of human O-GlcNAcase and molecular basis of activity and inhibition
To Be Published
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2Z75
 | | T. tengcongensis glmS ribozyme bound to glucosamine-6-phosphate | | Descriptor: | 2-amino-2-deoxy-6-O-phosphono-alpha-D-glucopyranose, MAGNESIUM ION, glmS ribozyme RNA, ... | | Authors: | Klein, D.J, Wilkinson, S.R, Been, M.D, Ferre-D'Amare, A.R. | | Deposit date: | 2007-08-15 | | Release date: | 2007-09-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Requirement of helix P2.2 and nucleotide G1 for positioning the cleavage site and cofactor of the glmS ribozyme
J.Mol.Biol., 373, 2007
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