8P9J
 
 | | Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB500 | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-aminophenyl)-5-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)pyridine-2-carboxamide | | 著者 | Balourdas, D.I, Bauer, N, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | 登録日 | 2023-06-06 | | 公開日 | 2023-07-05 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | | 主引用文献 | Development of Potent Dual BET/HDAC Inhibitors via Pharmacophore Merging and Structure-Guided Optimization.
Acs Chem.Biol., 19, 2024
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7OSY
 | | Human Prolyl-tRNA Synthetase in Complex with L-proline | | 分子名称: | Bifunctional glutamate/proline--tRNA ligase, PROLINE, STRONTIUM ION, ... | | 著者 | Pang, L, Zitko, J, Strelkov, S.V, Weeks, S.D. | | 登録日 | 2021-06-09 | | 公開日 | 2021-07-28 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.23 Å) | | 主引用文献 | Towards Novel 3-Aminopyrazinamide-Based Prolyl-tRNA Synthetase Inhibitors: In Silico Modelling, Thermal Shift Assay and Structural Studies.
Int J Mol Sci, 22, 2021
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6NG7
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-fluoro-5-(2-((2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[2-(3-fluoro-5-{2-[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine, Nitric oxide synthase, ... | | 著者 | Li, H, Poulos, T.L. | | 登録日 | 2018-12-21 | | 公開日 | 2019-03-13 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
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7OM6
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6NSO
 | | An Unexpected Intermediate in the Reaction Catalyzed by Quinolinate Synthase | | 分子名称: | 1,3-DIHYDROXYACETONEPHOSPHATE, IRON/SULFUR CLUSTER, Quinolinate synthase A | | 著者 | Esakova, O.A, Grove, T.L, Silakov, A, Yennawar, N.H, Booker, S.J. | | 登録日 | 2019-01-25 | | 公開日 | 2019-10-16 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | An Unexpected Species Determined by X-ray Crystallography that May Represent an Intermediate in the Reaction Catalyzed by Quinolinate Synthase.
J.Am.Chem.Soc., 141, 2019
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5JX4
 | | Crystal structure of E36-G37del mutant of the Bacillus caldolyticus cold shock protein. | | 分子名称: | Cold shock protein CspB, SULFATE ION | | 著者 | Carvajal, A, Castro-Fernandez, V, Cabrejos, D, Fuentealba, M, Pereira, H.M, Vallejos, G, Cabrera, R, Garratt, R.C, Komives, E.A, Ramirez-Sarmiento, C.A, Babul, J. | | 登録日 | 2016-05-12 | | 公開日 | 2017-05-10 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Unusual dimerization of a BcCsp mutant leads to reduced conformational dynamics.
FEBS J., 284, 2017
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7OT1
 | | Human Prolyl-tRNA Synthetase in Complex with L-proline and Compound 3c | | 分子名称: | Bifunctional glutamate/proline--tRNA ligase, PROLINE, STRONTIUM ION, ... | | 著者 | Pang, L, Zitko, J, Strelkov, S.V, Weeks, S.D. | | 登録日 | 2021-06-09 | | 公開日 | 2021-07-28 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.71 Å) | | 主引用文献 | Towards Novel 3-Aminopyrazinamide-Based Prolyl-tRNA Synthetase Inhibitors: In Silico Modelling, Thermal Shift Assay and Structural Studies.
Int J Mol Sci, 22, 2021
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6NGH
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (S)-6-(2,3-difluoro-5-(2-(1-methylpyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[2-(2,3-difluoro-5-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine, GLYCEROL, ... | | 著者 | Li, H, Poulos, T.L. | | 登録日 | 2018-12-21 | | 公開日 | 2019-03-13 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
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5DKH
 | | Crystal structure of the bromodomain of human BRM (SMARCA2) in complex with a hydroxyphenyl propenone inhibitor 17 | | 分子名称: | (2E)-3-[(6S,9R)-4-(cyclopropylamino)-6,7,8,9-tetrahydro-5H-6,9-epiminocyclohepta[d]pyrimidin-10-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one, 1,2-ETHANEDIOL, Probable global transcription activator SNF2L2, ... | | 著者 | Tallant, C, Owen, D.R, Taylor, A, Fedorov, O, Savitsky, P, Siejka, P, Srikannathasan, V, Nowak, R, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S. | | 登録日 | 2015-09-03 | | 公開日 | 2016-09-14 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Crystal structure of the bromodomain of human BRM (SMARCA2) in complex with a hydroxyphenyl propenone inhibitor 17
To Be Published
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5UZK
 | | Crystal Structure of PKA bound to an pyrrolo pyridine inhibitor | | 分子名称: | 2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | 著者 | Jacobs, M.D, Brown, K. | | 登録日 | 2017-02-26 | | 公開日 | 2018-03-07 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | ROCK inhibitors 3: Design, synthesis and structure-activity relationships of 7-azaindole-based Rho kinase (ROCK) inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
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8CGM
 | | Structure of the lipoprotein transporter LolA from Porphyromonas gingivalis | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, FORMIC ACID, GLYCEROL, ... | | 著者 | Persson, K, Jaiman, D, Nagampalli, R. | | 登録日 | 2023-02-06 | | 公開日 | 2023-06-21 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | A comparative analysis of lipoprotein transport proteins: LolA and LolB from Vibrio cholerae and LolA from Porphyromonas gingivalis.
Sci Rep, 13, 2023
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6NGU
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-(3-(dimethylamino)propyl)-2,5-difluorophenethyl)-4-methylpyridin-2-amine | | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{3-[3-(dimethylamino)propyl]-2,5-difluorophenyl}ethyl)-4-methylpyridin-2-amine, ACETATE ION, ... | | 著者 | Li, H, Poulos, T.L. | | 登録日 | 2018-12-21 | | 公開日 | 2019-03-13 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
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5JY6
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8C16
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6NH6
 | | Structure of the human endothelial nitric oxide synthase heme domain in complex with 6-(3-(3-(dimethylamino)propyl)-2,6-difluorophenethyl)-4-methylpyridin-2-amine | | 分子名称: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{3-[3-(dimethylamino)propyl]-2,6-difluorophenyl}ethyl)-4-methylpyridin-2-amine, ... | | 著者 | Chreifi, G, Li, H, Poulos, T.L. | | 登録日 | 2018-12-21 | | 公開日 | 2019-03-13 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.189 Å) | | 主引用文献 | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
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7OPS
 | | Crystal structure of haspin in complex with ZW282 (compound 2a) | | 分子名称: | 2-methylsulfanyl-10-nitro-pyrido[3,4-g]quinazoline, GLYCEROL, Serine/threonine-protein kinase haspin | | 著者 | Chaikuad, A, Anizon, F, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2021-06-01 | | 公開日 | 2021-07-21 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.38 Å) | | 主引用文献 | Synthesis and biological evaluation of Haspin inhibitors: Kinase inhibitory potency and cellular activity.
Eur.J.Med.Chem., 236, 2022
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5E25
 | | Crystal structure of branched-chain aminotransferase from thermophilic archaea Geoglobus acetivorans complexed with alpha-ketoglutarate | | 分子名称: | 2-OXOGLUTARIC ACID, PYRIDOXAL-5'-PHOSPHATE, branched-chain aminotransferase | | 著者 | Boyko, K.M, Nikolaeva, A.Y, Stekhanova, T.N, Mardanov, A.V, Rakitin, A.L, Ravin, N.V, Popov, V.O. | | 登録日 | 2015-09-30 | | 公開日 | 2016-10-05 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Thermostable Branched-Chain Amino Acid Transaminases From the Archaea Geoglobus acetivorans and Archaeoglobus fulgidus : Biochemical and Structural Characterization.
Front Bioeng Biotechnol, 7, 2019
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8CFF
 | | Crystal structure of arsenite oxidase from Alcaligenes faecalis (Af Aio) bound to arsenite | | 分子名称: | 1,2-ETHANEDIOL, 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, ARSENITE, ... | | 著者 | Engrola, F, Correia, M.A.S, Romao, M.J, Santos-Silva, T. | | 登録日 | 2023-02-03 | | 公開日 | 2023-07-12 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.57 Å) | | 主引用文献 | Arsenite oxidase in complex with antimonite and arsenite oxyanions: Insights into the catalytic mechanism.
J.Biol.Chem., 299, 2023
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7UC3
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8CP5
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8P06
 | | Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with 5-((2-(4H-1,2,4-triazol-4-yl)pyridin-4-yl)amino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile | | 分子名称: | 7-(cyclopropylamino)-5-[[2-(1,2,4-triazol-4-yl)pyridin-4-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile, Casein kinase II subunit alpha, SULFATE ION | | 著者 | Kraemer, A, Ong, H.W, Yang, X, Brown, J.W, Chang, E, Willson, T, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2023-05-09 | | 公開日 | 2023-06-21 | | 最終更新日 | 2024-08-07 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | More than an Amide Bioisostere: Discovery of 1,2,4-Triazole-containing Pyrazolo[1,5- a ]pyrimidine Host CSNK2 Inhibitors for Combatting beta-Coronavirus Replication.
J.Med.Chem., 67, 2024
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7P7X
 | | Crystal structure of D-amino acid transaminase from Haliscomenobacter hydrossis (holo form). | | 分子名称: | ACETATE ION, Aminotransferase class IV, PHOSPHATE ION, ... | | 著者 | Boyko, K.M, Nikolaeva, A.Y, Bakunova, A.K, Rakitina, T.V, Bezsudnova, E.Y, Popov, V.O. | | 登録日 | 2021-07-20 | | 公開日 | 2021-07-28 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | The Uncommon Active Site of D-Amino Acid Transaminase from Haliscomenobacter hydrossis : Biochemical and Structural Insights into the New Enzyme.
Molecules, 26, 2021
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7OO4
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7UCW
 | | Structure of mouse Decr1 in complex with 2'-5' oligoadenylate | | 分子名称: | Decr1 protein, [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate | | 著者 | Govande, A.A, Kranzusch, P.J. | | 登録日 | 2022-03-17 | | 公開日 | 2023-03-22 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | | 主引用文献 | RNase L-activating 2'-5' oligoadenylates bind ABCF1, ABCF3 and Decr-1.
J.Gen.Virol., 104, 2023
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7OM7
 | | Thosea asigna virus RdRP domain in complex with RNA and nucleotide UMPNPP | | 分子名称: | 5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]uridine, DI(HYDROXYETHYL)ETHER, MANGANESE (II) ION, ... | | 著者 | Ferrero, D.S, Falqui, M, Verdaguer, N. | | 登録日 | 2021-05-21 | | 公開日 | 2021-07-28 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Snapshots of a Non-Canonical RdRP in Action.
Viruses, 13, 2021
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