2E0H
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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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7MOY
| Structure of HDAC2 in complex with an inhibitor (compound 19) | Descriptor: | (1S)-6-ethyl-N-{(1S)-1-[5-(2-ethyl-1-oxo-1,2-dihydroisoquinolin-6-yl)-1H-imidazol-2-yl]-7,7-dihydroxynonyl}-6-azaspiro[2.5]octane-1-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Klein, D.J, Yu, W. | Deposit date: | 2021-05-03 | Release date: | 2021-07-14 | Last modified: | 2021-11-24 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation. Bioorg.Med.Chem.Lett., 47, 2021
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7MOT
| Structure of HDAC2 in complex with an inhibitor (compound 9) | 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, Yu, W. | Deposit date: | 2021-05-03 | Release date: | 2021-07-14 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation. Bioorg.Med.Chem.Lett., 47, 2021
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7MOS
| Structure of HDAC2 in complex with a macrocyclic inhibitor (compound 4) | Descriptor: | (3S,18S,20aR)-18-(6,6-dihydroxyoctyl)-1,5,6,7,8,18,19,20a-octahydro-4H-14,17-epiminoazeto[1,2-g][1,7,10,13]benzoxatriazacycloheptadecin-20(2H)-one, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Klein, D.J, Yu, W. | Deposit date: | 2021-05-03 | Release date: | 2021-07-14 | Method: | X-RAY DIFFRACTION (1.704 Å) | Cite: | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation. Bioorg.Med.Chem.Lett., 47, 2021
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7MOX
| Structure of HDAC2 in complex with an inhibitor (compound 14) | Descriptor: | (1S)-N-[(1S)-7,7-dihydroxy-1-{4-[(1R,4S)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-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: | 2021-05-03 | Release date: | 2021-07-14 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation. Bioorg.Med.Chem.Lett., 47, 2021
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7MOZ
| Structure of HDAC2 in complex with a macrocyclic inhibitor (compound 25) | Descriptor: | (1R,3S,6S,18R,27R)-6-(6,6-dihydroxyoctyl)-5,8,18,27,34-pentaazahexacyclo[25.2.2.1~7,10~.1~11,15~.1~14,18~.0~1,3~]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione (non-preferred name), CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Klein, D.J, Yu, W. | Deposit date: | 2021-05-03 | Release date: | 2021-07-14 | Method: | X-RAY DIFFRACTION (1.543 Å) | Cite: | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation. Bioorg.Med.Chem.Lett., 47, 2021
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1PVZ
| Solution Structure of BmP07, A Novel Potassium Channel Blocker from Scorpion Buthus martensi Karsch, 15 structures | Descriptor: | K+ toxin-like peptide | Authors: | Wu, H, Zhang, N, Wang, Y, Zhang, Q, Ou, L, Li, M, Hu, G. | Deposit date: | 2003-06-29 | Release date: | 2004-05-18 | Last modified: | 2018-06-20 | Method: | SOLUTION NMR | Cite: | Solution structure of BmKK2, a new potassium channel blocker from the venom of chinese scorpion Buthus martensi Karsch PROTEINS, 55, 2004
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1S8K
| Solution Structure of BmKK4, A Novel Potassium Channel Blocker from Scorpion Buthus martensii Karsch, 25 structures | Descriptor: | Toxin BmKK4 | Authors: | Zhang, N, Chen, X, Li, M, Cao, C, Wang, Y, Hu, G, Wu, H. | Deposit date: | 2004-02-02 | Release date: | 2005-02-08 | Last modified: | 2022-03-02 | Method: | SOLUTION NMR | Cite: | Solution structure of BmKK4, the first member of subfamily alpha-KTx 17 of scorpion toxins Biochemistry, 43, 2004
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4V9I
| Crystal structure of thermus thermophilus 70S in complex with tRNAs and mRNA containing a pseudouridine in a stop codon | Descriptor: | 16S ribosomal RNA, 23S ribosomal RNA, 30S Ribosomal protein S10, ... | Authors: | Fernandez, I.S, Ng, C.L, Kelley, A.C, Guowei, W, Yu, Y.T, Ramakrishnan, V. | Deposit date: | 2013-04-04 | Release date: | 2014-07-09 | Last modified: | 2014-12-10 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Unusual base pairing during the decoding of a stop codon by the ribosome. Nature, 500, 2013
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8TH5
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8TH1
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8TH7
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8TH6
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4XV2
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4XV3
| B-Raf Kinase V600E oncogenic mutant in complex with PLX7922 | Descriptor: | N'-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-N-ethyl-N-methylsulfuric diamide, Serine/threonine-protein kinase B-raf | Authors: | Zhang, Y, Zhang, C. | Deposit date: | 2015-01-26 | Release date: | 2015-10-28 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | RAF inhibitors that evade paradoxical MAPK pathway activation. Nature, 526, 2015
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4XV9
| B-Raf Kinase domain in complex with PLX5568 | Descriptor: | N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}-4-(trifluoromethyl)benzenesulfonamide, SULFATE ION, Serine/threonine-protein kinase B-raf | Authors: | zhang, Y, zhang, c, wang, w. | Deposit date: | 2015-01-26 | Release date: | 2015-10-28 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | RAF inhibitors that evade paradoxical MAPK pathway activation. Nature, 526, 2015
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4XV1
| B-Raf Kinase V600E oncogenic mutant in complex with PLX7904 | Descriptor: | N'-(3-{[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)-N-ethyl-N-methylsulfuric diamide, Serine/threonine-protein kinase B-raf | Authors: | Zhang, Y, Zhang, C. | Deposit date: | 2015-01-26 | Release date: | 2015-10-28 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | RAF inhibitors that evade paradoxical MAPK pathway activation. Nature, 526, 2015
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8I71
| Hepatitis B virus core protein Y132A mutant in complex with Linvencorvir (RG7907), a Hepatitis B Virus (HBV) Core Protein Allosteric Modulator (CpAM) | Descriptor: | 3-[(8~{a}~{S})-7-[[5-ethoxycarbonyl-4-(3-fluoranyl-2-methyl-phenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxidanylidene-5,6,8,8~{a}-tetrahydro-1~{H}-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethyl-propanoic acid, CHLORIDE ION, Capsid protein, ... | Authors: | Zhou, Z, Xu, Z.H. | Deposit date: | 2023-01-30 | Release date: | 2023-03-22 | Last modified: | 2023-04-05 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery of Linvencorvir (RG7907), a Hepatitis B Virus Core Protein Allosteric Modulator, for the Treatment of Chronic HBV Infection. J.Med.Chem., 66, 2023
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5JP9
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7C01
| Molecular basis for a potent human neutralizing antibody targeting SARS-CoV-2 RBD | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CB6 heavy chain, CB6 light chain, ... | Authors: | Shi, R, Qi, J, Wang, Q, Gao, F.G, Yan, J. | Deposit date: | 2020-04-29 | Release date: | 2020-05-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.88 Å) | Cite: | A human neutralizing antibody targets the receptor-binding site of SARS-CoV-2. Nature, 584, 2020
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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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6G4Z
| Crystal structure of murine NF-kappaB inducing kinase (NIK) in complex with compound 2f | Descriptor: | 5-fluoranyl-1-[4-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrol-3-yl]ethynyl]pyridin-2-yl]indazole-3-carboxamide, Mitogen-activated protein kinase kinase kinase 14 | Authors: | Leonardo-Silvestre, H, McEwan, P.A, Hymowitz, S.G. | Deposit date: | 2018-03-28 | Release date: | 2018-07-04 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.84 Å) | Cite: | Scaffold-Hopping Approach To Discover Potent, Selective, and Efficacious Inhibitors of NF-kappa B Inducing Kinase. J. Med. Chem., 61, 2018
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