8SZ8
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8AUP
| Structure of hARG1 with a novel inhibitor. | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-[(1~{R},3~{R},4~{S})-3-azanyl-3-carboxy-4-[(dimethylamino)methyl]cyclohexyl]ethyl-$l^{3}-oxidanyl-bis(oxidanyl)boron, Arginase-1, ... | Authors: | Napiorkowska-Gromadzka, A, Nowak, E, Nowotny, M. | Deposit date: | 2022-08-25 | Release date: | 2023-03-29 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Arginase 1/2 Inhibitor OATD-02: From Discovery to First-in-man Setup in Cancer Immunotherapy. Mol.Cancer Ther., 22, 2023
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8TXY
| X-ray crystal structure of JRD-SIK1/2i-3 bound to a MARK2-SIK2 chimera | Descriptor: | DI(HYDROXYETHYL)ETHER, N-[(5P,8R)-5-(2-cyano-5-{[(3R)-1-methylpyrrolidin-3-yl]methoxy}pyridin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide, SULFATE ION, ... | Authors: | Raymond, D.D, Lemke, C.T, Shaffer, P.L, Collins, B, Steele, R, Seierstad, M. | Deposit date: | 2023-08-24 | Release date: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Identification of highly selective SIK1/2 inhibitors that modulate innate immune activation and suppress intestinal inflammation. Proc.Natl.Acad.Sci.USA, 121, 2024
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7UHY
| Human GATOR2 complex | Descriptor: | GATOR complex protein MIOS, GATOR complex protein WDR24, GATOR complex protein WDR59, ... | Authors: | Rogala, K.B, Valenstein, M.L, Lalgudi, P.V. | Deposit date: | 2022-03-27 | Release date: | 2022-07-20 | Last modified: | 2022-08-03 | Method: | ELECTRON MICROSCOPY (3.66 Å) | Cite: | Structure of the nutrient-sensing hub GATOR2. Nature, 607, 2022
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8TYM
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5BPZ
| Atomic-resolution structures of the APC/C subunits Apc4 and the Apc5 N-terminal domain | Descriptor: | 1,2-ETHANEDIOL, Anapc5 protein | Authors: | Cronin, N, Yang, J, Zhang, Z, Barford, D. | Deposit date: | 2015-05-28 | Release date: | 2015-09-02 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Atomic-Resolution Structures of the APC/C Subunits Apc4 and the Apc5 N-Terminal Domain. J.Mol.Biol., 427, 2015
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8TYN
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5BPW
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5BPT
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1R18
| Drosophila protein isoaspartyl methyltransferase with S-adenosyl-L-homocysteine | Descriptor: | Protein-L-isoaspartate(D-aspartate)-O-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Bennett, E.J, Bjerregaard, J, Knapp, J.E, Chavous, D.A, Friedman, A.M, Royer Jr, W.E, O'Connor, C.M. | Deposit date: | 2003-09-23 | Release date: | 2003-12-09 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Catalytic implications from the Drosophila protein L-isoaspartyl methyltransferase structure and site-directed mutagenesis. Biochemistry, 42, 2003
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5XWR
| Crystal Structure of RBBP4-peptide complex | Descriptor: | Histone-binding protein RBBP4, MET-SER-ARG-ARG-LYS-GLN-ALA-LYS-PRO-GLN-HIS-ILE | Authors: | Jobichen, C, Lui, B.H, Daniel, G.T, Sivaraman, J. | Deposit date: | 2017-06-30 | Release date: | 2018-07-11 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Targeting cancer addiction for SALL4 by shifting its transcriptome with a pharmacologic peptide. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6PL0
| Crystal structure of the dark-adapted full-length bacteriophytochrome XccBphP from Xanthomonas campestris in the Pr state bound to BV chromophore | Descriptor: | BILIVERDINE IX ALPHA, Bacteriophytochrome | Authors: | Otero, L.H, Sirigu, S, Klinke, S, Goldbaum, F, Chavas, L, Rinaldi, J, Bonomi, H.R. | Deposit date: | 2019-06-30 | Release date: | 2020-12-30 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.96 Å) | Cite: | Structural basis for the Pr-Pfr long-range signaling mechanism of a full-length bacterial phytochrome at the atomic level. Sci Adv, 7, 2021
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5DJ4
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5DPN
| Engineered CBM X-2 L110F in complex with branched carbohydrate XXXG. | Descriptor: | CALCIUM ION, Xylanase, alpha-D-xylopyranose-(1-6)-beta-D-glucopyranose-(1-4)-[alpha-D-xylopyranose-(1-6)]beta-D-glucopyranose-(1-4)-[alpha-D-xylopyranose-(1-6)]beta-D-glucopyranose-(1-4)-beta-D-glucopyranose | Authors: | Ohlin, M. | Deposit date: | 2015-09-13 | Release date: | 2015-10-28 | Last modified: | 2024-05-01 | Method: | NEUTRON DIFFRACTION (1.6 Å), X-RAY DIFFRACTION | Cite: | Neutron Crystallographic Studies Reveal Hydrogen Bond and Water-Mediated Interactions between a Carbohydrate-Binding Module and Its Bound Carbohydrate Ligand. Biochemistry, 54, 2015
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5VJ6
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2CJI
| Crystal structure of a Human Factor Xa inhibitor complex | Descriptor: | 6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-(4-MORPHOLINYL)-2-OXO ETHYL]-2-OXO-3-PYRROLIDINYL}-2-NAPHTHALENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | Authors: | Watson, N.S, Campbell, M, Chan, C, Convery, M.A, Hamblin, J.N, Kelly, H.A, King, N.P, Mason, A.M, Mitchell, C, Patel, V.K, Senger, S, Shah, G.P, Weston, H.E, Whitworth, C, Young, R.J. | Deposit date: | 2006-04-03 | Release date: | 2006-05-17 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Design and Synthesis of Orally Active Pyrrolidin-2-One-Based Factor Xa Inhibitors Bioorg.Med.Chem.Lett., 16, 2006
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5LGG
| The N-terminal WD40 domain of Apc1 (Anaphase promoting complex subunit 1) | Descriptor: | Anaphase-promoting complex subunit 1,Anaphase-promoting complex subunit 1,Anaphase-promoting complex subunit 1,Anaphase-promoting complex subunit 1 | Authors: | Li, Q, Aibara, S, Barford, D. | Deposit date: | 2016-07-07 | Release date: | 2016-10-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | WD40 domain of Apc1 is critical for the coactivator-induced allosteric transition that stimulates APC/C catalytic activity. Proc.Natl.Acad.Sci.USA, 113, 2016
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7X6J
| SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3af | Descriptor: | 3C-like proteinase, quinoline-2-carboxylic acid | Authors: | Su, H, Nie, T, Xie, H, Li, Z.W, Li, M.J, Xu, Y. | Deposit date: | 2022-03-07 | Release date: | 2022-07-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Small-Molecule Thioesters as SARS-CoV-2 Main Protease Inhibitors: Enzyme Inhibition, Structure-Activity Relationships, Antiviral Activity, and X-ray Structure Determination. J.Med.Chem., 65, 2022
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7X6K
| SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3w | Descriptor: | 1H-indole-2-carbaldehyde, 3C-like proteinase | Authors: | Su, H, Nie, T, Xie, H, Li, Z.W, Li, M.J, Xu, Y. | Deposit date: | 2022-03-07 | Release date: | 2022-07-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Small-Molecule Thioesters as SARS-CoV-2 Main Protease Inhibitors: Enzyme Inhibition, Structure-Activity Relationships, Antiviral Activity, and X-ray Structure Determination. J.Med.Chem., 65, 2022
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6AHE
| Crystal structure of enoyl-ACP reductase from Acinetobacter baumannii in complex with NAD and AFN-1252 | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH], N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)propanamide, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Rani, S.T, Nataraj, V, Laxminarasimhan, A, Thomas, A, Krishnamurthy, N. | Deposit date: | 2018-08-17 | Release date: | 2019-08-21 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Ternary complex formation of AFN-1252 with Acinetobacter baumannii FabI and NADH: Crystallographic and biochemical studies. Chem.Biol.Drug Des., 96, 2020
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5VIY
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3BYU
| co-crystal structure of Lck and aminopyrimidine reverse amide 23 | Descriptor: | 2-methyl-N-{4-methyl-3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)carbamoyl]phenyl}-3-(trifluoromethyl)benzamide, Proto-oncogene tyrosine-protein kinase LCK | Authors: | Huang, X. | Deposit date: | 2008-01-16 | Release date: | 2008-09-16 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-guided design of aminopyrimidine amides as potent, selective inhibitors of lymphocyte specific kinase: synthesis, structure-activity relationships, and inhibition of in vivo T cell activation. J.Med.Chem., 51, 2008
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6CQ5
| TBK1 in Complex with Sulfone Analog of Amlexanox | Descriptor: | 2-amino-7-(1,1-dioxo-1lambda~6~-thian-4-yl)-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid, Serine/threonine-protein kinase TBK1 | Authors: | Beyett, T.S, Tesmer, J.J.G. | Deposit date: | 2018-03-14 | Release date: | 2018-12-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.354 Å) | Cite: | Design, synthesis, and biological activity of substituted 2-amino-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylic acid derivatives as inhibitors of the inflammatory kinases TBK1 and IKK epsilon for the treatment of obesity. Bioorg. Med. Chem., 26, 2018
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6CES
| Cryo-EM structure of GATOR1-RAG | Descriptor: | GATOR complex protein DEPDC5, GATOR complex protein NPRL2, GATOR complex protein NPRL3, ... | Authors: | Shen, K, Huang, R.K, Brignole, E.J, Yu, Z, Sabatini, D.M. | Deposit date: | 2018-02-12 | Release date: | 2018-03-28 | Last modified: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (4 Å) | Cite: | Architecture of the human GATOR1 and GATOR1-Rag GTPases complexes. Nature, 556, 2018
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6CQ4
| TBK1 in Complex with Cyclohexyl Analog of Amlexanox | Descriptor: | 2-amino-7-(4,4-difluorocyclohexyl)-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid, Serine/threonine-protein kinase TBK1 | Authors: | Beyett, T.S, Tesmer, J.J.G. | Deposit date: | 2018-03-14 | Release date: | 2018-12-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Design, synthesis, and biological activity of substituted 2-amino-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylic acid derivatives as inhibitors of the inflammatory kinases TBK1 and IKK epsilon for the treatment of obesity. Bioorg. Med. Chem., 26, 2018
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