7D9Q
 
 | | Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 7 | | Descriptor: | (2S)-2-[[4-fluoranyl-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase | | Authors: | Liu, Q.F, Yin, W.C. | | Deposit date: | 2020-10-14 | | Release date: | 2021-08-25 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Kinetics-Driven Drug Design Strategy for Next-Generation Acetylcholinesterase Inhibitors to Clinical Candidate.
J.Med.Chem., 64, 2021
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8IKJ
 | | Cryo-EM structure of the inactive CD97 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Adhesion G protein-coupled receptor E5,Soluble cytochrome b562,Adhesion G protein-coupled receptor E5 subunit beta | | Authors: | Mao, C, Zhao, R, Dong, Y, Gao, M, Chen, L, Zhang, C, Xiao, P, Guo, J, Qin, J, Shen, D, Ji, S, Zang, S, Zhang, H, Wang, W, Shen, Q, Sun, P, Zhang, Y. | | Deposit date: | 2023-02-28 | | Release date: | 2024-02-14 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Conformational transitions and activation of the adhesion receptor CD97.
Mol.Cell, 84, 2024
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7XW9
 | | Cryo-EM structure of the TRH-bound human TRHR-Gq complex | | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(q) subunit alpha, ... | | Authors: | Ji, S, Dong, Y, Chen, L, Zang, S, Shen, D, Guo, J, Qin, J, Zhang, H, Wang, W, Shen, Q, Mao, C, Zhang, Y. | | Deposit date: | 2022-05-26 | | Release date: | 2022-12-28 | | Last modified: | 2024-10-09 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Molecular basis for the activation of thyrotropin-releasing hormone receptor.
Cell Discov, 8, 2022
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6NPS
 | | Crystal structure of GH115 enzyme AxyAgu115A from Amphibacillus xylanus | | Descriptor: | AxyAgu115A, CHLORIDE ION, GLYCEROL | | Authors: | Stogios, P.J, Skarina, T, Di Leo, R, Yan, R, Master, E, Savchenko, A. | | Deposit date: | 2019-01-18 | | Release date: | 2020-07-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Structural characterization of the family GH115 alpha-glucuronidase from Amphibacillus xylanus yields insight into its coordinated action with alpha-arabinofuranosidases.
N Biotechnol, 2021
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2LKH
 | | WSA minor conformation | | Descriptor: | Acetylcholine receptor | | Authors: | Xu, Y, Mowrey, D, Cui, T, Perez-Aguilar, J, Saven, J.G, Eckenhoff, R, Tang, P. | | Deposit date: | 2011-10-11 | | Release date: | 2012-01-11 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | NMR structure and dynamics of a designed water-soluble transmembrane domain of nicotinic acetylcholine receptor.
Biochim.Biophys.Acta, 1818, 2011
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2LKG
 | | WSA major conformation | | Descriptor: | Acetylcholine receptor | | Authors: | Xu, Y, Mowrey, D, Cui, T, Perez-Aguilar, J.M, Saven, J.G, Eckenhoff, R, Tang, P. | | Deposit date: | 2011-10-11 | | Release date: | 2012-01-11 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | NMR structure and dynamics of a designed water-soluble transmembrane domain of nicotinic acetylcholine receptor.
Biochim.Biophys.Acta, 1818, 2011
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5XV7
 | | SRPK1 in complex with Alectinib | | Descriptor: | 1,2-ETHANEDIOL, 9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile, serine-arginine (SR) protein kinase 1 | | Authors: | Zeng, C, Ngo, J.C.K. | | Deposit date: | 2017-06-26 | | Release date: | 2018-03-14 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | SRPKIN-1: A Covalent SRPK1/2 Inhibitor that Potently Converts VEGF from Pro-angiogenic to Anti-angiogenic Isoform
Cell Chem Biol, 25, 2018
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7XQP
 | | PSI-LHCI-LHCII-Lhcb9 supercomplex of Physcomitrella patens | | Descriptor: | (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, ... | | Authors: | Zhang, S, Tang, K.L, Li, X.Y, Wang, W.D, Yan, Q.J, Shen, L.L, Kuang, T.Y, Han, G.Y, Shen, J.R, Zhang, X. | | Deposit date: | 2022-05-08 | | Release date: | 2023-04-26 | | Last modified: | 2023-06-07 | | Method: | ELECTRON MICROSCOPY (2.68 Å) | | Cite: | Structural insights into a unique PSI-LHCI-LHCII-Lhcb9 supercomplex from moss Physcomitrium patens.
Nat.Plants, 9, 2023
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5YIG
 | | Crystal structure of Streptococcus pneumonia ParE with inhibitor | | Descriptor: | 1-ethyl-3-[5-[2-[(1S,5R)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-(2-oxidanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-3-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridin-2-yl]urea, DNA topoisomerase 4 subunit B | | Authors: | Cherian, J, Tan, Y, Hill, J. | | Deposit date: | 2017-10-04 | | Release date: | 2018-09-05 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of dual GyrB/ParE inhibitors active against Gram-negative bacteria.
Eur J Med Chem, 157, 2018
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5YFG
 | | SOLUTION STRUCTURE OF HUMAN MOG1 | | Descriptor: | Ran guanine nucleotide release factor | | Authors: | Hu, Q, Liu, Y, Bao, X, Liu, H. | | Deposit date: | 2017-09-21 | | Release date: | 2017-11-01 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Mitosis-specific acetylation tunes Ran effector binding for chromosome segregation
J Mol Cell Biol, 10, 2018
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8WB4
 | | Structure of PSII-ACPII supercomplex from cryptophyte algae | | Descriptor: | (1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohex-3-en-1-ol, (1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol, (1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol, ... | | Authors: | Li, X.Y, Mao, Z.Y, Shen, J.R, Han, G.Y. | | Deposit date: | 2023-09-08 | | Release date: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (2.47 Å) | | Cite: | Structure and distinct supramolecular organization of a PSII-ACPII dimer from a cryptophyte alga Chroomonas placoidea.
Nat Commun, 15, 2024
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8VHL
 | | Structure of DHODH in Complex with Ligand 17 | | Descriptor: | ACETATE ION, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | | Authors: | Shaffer, P.L. | | Deposit date: | 2024-01-02 | | Release date: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Discovery of Alternative Binding Poses through Fragment-Based Identification of DHODH Inhibitors.
Acs Med.Chem.Lett., 15, 2024
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8XKL
 | | Structure of ACPII-CCPII from cryptophyte algae | | Descriptor: | (1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohex-3-en-1-ol, (1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol, (1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol, ... | | Authors: | Li, X.Y, Mao, Z.Y, Shen, J.R, Han, G.Y. | | Deposit date: | 2023-12-23 | | Release date: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (2.84 Å) | | Cite: | Structure and distinct supramolecular organization of a PSII-ACPII dimer from a cryptophyte alga Chroomonas placoidea.
Nat Commun, 15, 2024
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8ILU
 | | Crystal structure of mouse Galectin-3 in complex with small molecule inhibitor | | Descriptor: | (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, Galectin-3, SODIUM ION, ... | | Authors: | Kumar, A, Jinal, S, Raman, S, Ghosh, K. | | Deposit date: | 2023-03-04 | | Release date: | 2024-03-06 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Identification of benzothiazole derived monosaccharides as potent, selective, and orally bioavailable inhibitors of human and mouse galectin-3; a rare example of using a S···O binding interaction for drug design.
Bioorg.Med.Chem., 101, 2024
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8JAT
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5DEW
 | | Crystal structure of PAK1 in complex with an inhibitor compound 5 | | Descriptor: | 8-[(trans-4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7(8H)-one, Serine/threonine-protein kinase PAK 1 | | Authors: | Oh, A, Tam, C, Wang, W. | | Deposit date: | 2015-08-26 | | Release date: | 2016-09-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Design of Selective PAK1 Inhibitor G-5555: Improving Proper-ties by Employing an Unorthodox Low-pKa Polar Moiety
To Be Published
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7K7Z
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7K7L
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7K2U
 | | DHODH IN COMPLEX WITH LIGAND 13 | | Descriptor: | 6-fluoro-2-(2'-fluoro[1,1'-biphenyl]-4-yl)-N-methoxy-3-methylquinoline-4-carboxamide, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ... | | Authors: | Shaffer, P.L. | | Deposit date: | 2020-09-09 | | Release date: | 2020-10-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | A carboxylic acid isostere screen of the DHODH inhibitor Brequinar.
Bioorg.Med.Chem.Lett., 30, 2020
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8E2M
 | | Bruton's tyrosine kinase (BTK) with compound 13 | | Descriptor: | (5P)-5-[4-methyl-6-(2-methylpropyl)pyridin-3-yl]-4-oxo-N-[(1R,2S)-2-propanamidocyclopentyl]-4,5-dihydro-3H-1-thia-3,5,8-triazaacenaphthylene-2-carboxamide, TRIETHYLENE GLYCOL, Tyrosine-protein kinase BTK | | Authors: | Alexander, R, Milligan, C.M. | | Deposit date: | 2022-08-15 | | Release date: | 2022-11-16 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.904 Å) | | Cite: | Discovery of JNJ-64264681: A Potent and Selective Covalent Inhibitor of Bruton's Tyrosine Kinase.
J.Med.Chem., 65, 2022
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8DZ8
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7WIG
 | | Cryo-EM structure of the L-054,264-bound human SSTR2-Gi1 complex | | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(i) subunit alpha-1, ... | | Authors: | Chen, L, Wang, W, Dong, Y, Shen, D, Guo, J, Qin, J, Zhang, H, Shen, Q, Zhang, Y, Mao, C. | | Deposit date: | 2022-01-03 | | Release date: | 2022-06-01 | | Last modified: | 2024-10-09 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Structures of the endogenous peptide- and selective non-peptide agonist-bound SSTR2 signaling complexes.
Cell Res., 32, 2022
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7WIC
 | | Cryo-EM structure of the SS-14-bound human SSTR2-Gi1 complex | | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(i) subunit alpha-1, ... | | Authors: | Chen, L, Wang, W, Dong, Y, Shen, D, Guo, J, Qin, J, Zhang, H, Shen, Q, Zhang, Y, Mao, C. | | Deposit date: | 2022-01-03 | | Release date: | 2022-06-01 | | Last modified: | 2022-08-17 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Structures of the endogenous peptide- and selective non-peptide agonist-bound SSTR2 signaling complexes.
Cell Res., 32, 2022
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7C4A
 | | nicA2 with cofactor FAD | | Descriptor: | Amine oxidase, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Xu, P, Zang, K. | | Deposit date: | 2020-05-15 | | Release date: | 2020-06-03 | | Last modified: | 2020-12-16 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Molecular Deceleration Regulates Toxicant Release to Prevent Cell Damage in Pseudomonas putida S16 (DSM 28022).
Mbio, 11, 2020
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7C49
 | | nicA2 with cofactor FAD and substrate nicotine | | Descriptor: | 5-[(2S)-1-methylpyrrolidin-2-yl]pyridin-2-ol, Amine oxidase, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Xu, P, Zhang, K. | | Deposit date: | 2020-05-15 | | Release date: | 2020-06-03 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Molecular Deceleration Regulates Toxicant Release to Prevent Cell Damage in Pseudomonas putida S16 (DSM 28022).
Mbio, 11, 2020
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