8OSX
 
 | | SARS-CoV-2 nsp10-16 methyltransferase in complex with ATP | | Descriptor: | 1,2-ETHANEDIOL, 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Kremling, V, Sprenger, J, Oberthuer, D. | | Deposit date: | 2023-04-20 | | Release date: | 2023-05-31 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | SARS-CoV-2 methyltransferase nsp10-16 in complex with natural and drug-like purine analogs for guiding structure-based drug discovery
Elife, 2024
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9KUH
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8EVH
 | | CX3CR1 nucleosome and wild type PU.1 complex | | Descriptor: | DNA (162-MER), Histone H2A type 2-C, Histone H2B type 2-E, ... | | Authors: | Lian, T, Guan, R, Bai, Y. | | Deposit date: | 2022-10-20 | | Release date: | 2023-11-01 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (2.85 Å) | | Cite: | Structural mechanism of synergistic targeting of the CX3CR1 nucleosome by PU.1 and C/EBP alpha.
Nat.Struct.Mol.Biol., 31, 2024
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6X3O
 | | Co-structure of BTK kinase domain with L-005191930 inhibitor | | Descriptor: | 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide, 4-{8-amino-3-[(6R,8aS)-3-oxo-3,5,6,7,8,8a-hexahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-methoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide, Tyrosine-protein kinase BTK | | Authors: | Fischmann, T.O. | | Deposit date: | 2020-05-21 | | Release date: | 2020-07-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Potent, non-covalent reversible BTK inhibitors with 8-amino-imidazo[1,5-a]pyrazine core featuring 3-position bicyclic ring substitutes.
Bioorg.Med.Chem.Lett., 30, 2020
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6Y9Y
 | | Structure of the native full-length HIV-1 capsid protein in complex with Cyclophilin A from helical assembly (-7,13) | | Descriptor: | Gag-Pol polyprotein, Peptidyl-prolyl cis-trans isomerase A | | Authors: | Ni, T, Gerard, S, Zhao, G, Ning, J, Zhang, P. | | Deposit date: | 2020-03-10 | | Release date: | 2020-08-19 | | Last modified: | 2024-10-09 | | Method: | ELECTRON MICROSCOPY (6.1 Å) | | Cite: | Intrinsic curvature of the HIV-1 CA hexamer underlies capsid topology and interaction with cyclophilin A.
Nat.Struct.Mol.Biol., 27, 2020
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8OV2
 | | SARS-CoV-2 nsp10-16 methyltransferase in complex with Sangivamycin | | Descriptor: | 1,2-ETHANEDIOL, 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Kremling, V, Sprenger, J, Oberthuer, D. | | Deposit date: | 2023-04-25 | | Release date: | 2023-05-10 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | SARS-CoV-2 methyltransferase nsp10-16 in complex with natural and drug-like purine analogs for guiding structure-based drug discovery
Elife, 2024
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4XJQ
 | | The catalytic mechanism of human parainfluenza virus type 3 haemagglutinin-neuraminidase revealed | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Dirr, L, El-Deeb, I, Guillon, P, Carroux, C, Chavas, L, von Itzstein, M. | | Deposit date: | 2015-01-08 | | Release date: | 2015-02-11 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The catalytic mechanism of human parainfluenza virus type 3 haemagglutinin-neuraminidase revealed.
Angew.Chem.Int.Ed.Engl., 54, 2015
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6HVH
 | | Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 1 | | Descriptor: | 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-(oxan-4-yl)pyridine-4-carboxamide, 6-O-phosphono-beta-D-fructofuranose, 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3, ... | | Authors: | Banaszak, K, Jakubiec, K, Bialas, A, Fabritius, C.H, Nowak, M. | | Deposit date: | 2018-10-11 | | Release date: | 2018-11-14 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Discovery and Structure-Activity Relationships of N-Aryl 6-Aminoquinoxalines as Potent PFKFB3 Kinase Inhibitors.
ChemMedChem, 14, 2019
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7MY6
 | | Se-CrtE C-term His-tag with IPP added | | Descriptor: | 1,2-ETHANEDIOL, 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, CHLORIDE ION, ... | | Authors: | Peat, T.S, Newman, J. | | Deposit date: | 2021-05-20 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Molecular characterization of cyanobacterial short-chain prenyltransferases and discovery of a novel GGPP phosphatase.
Febs J., 289, 2022
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6I18
 | | CRYSTAL STRUCTURE OF FASCIN IN COMPLEX WITH BDP-13176 | | Descriptor: | 1,2-ETHANEDIOL, 5-[(3,4-dichlorophenyl)methyl]-4-oxidanylidene-1-piperidin-4-yl-~{N}-pyridin-4-yl-pyrazolo[4,3-c]pyridine-7-carboxamide, ACETATE ION, ... | | Authors: | Schuettelkopf, A.W. | | Deposit date: | 2018-10-27 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Structure-based design, synthesis and biological evaluation of a novel series of isoquinolone and pyrazolo[4,3-c]pyridine inhibitors of fascin 1 as potential anti-metastatic agents.
Bioorg.Med.Chem.Lett., 29, 2019
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7RFT
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6QRB
 | | Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with inhibitor | | Descriptor: | 5-azanyl-3-[1-[[(3~{R})-1-(phenylmethyl)piperidin-3-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Thomas, S.E, Whitehouse, A.J, Coyne, A.G, Abell, C, Mendes, V, Blundell, T.L. | | Deposit date: | 2019-02-19 | | Release date: | 2020-03-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Development of Inhibitors against Mycobacterium abscessus tRNA (m 1 G37) Methyltransferase (TrmD) Using Fragment-Based Approaches.
J.Med.Chem., 62, 2019
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4XBL
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8D3T
 | | Crystal structure of GalS1 from Populus trichocarpas | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-3)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Pereira, J.H, Prabhakar, P.K, Urbanowicz, B.R, Adams, P.D. | | Deposit date: | 2022-06-01 | | Release date: | 2023-03-15 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Structural and biochemical insight into a modular beta-1,4-galactan synthase in plants.
Nat.Plants, 9, 2023
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5NQQ
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8HLP
 | | Cryo-EM structure of human high-voltage activated L-type calcium channel CaV1.2 (apo) | | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Wei, Y, Yu, Z, Zhao, Y. | | Deposit date: | 2022-11-30 | | Release date: | 2024-04-24 | | Last modified: | 2025-06-04 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Structural bases of inhibitory mechanism of Ca V 1.2 channel inhibitors.
Nat Commun, 15, 2024
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8HMA
 | | Cryo-EM structure of human high-voltage activated L-type calcium channel CaV1.2 in complex with tetrandrine (TET) | | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 6,6',7,12-tetramethoxy-2,2'-dimethyl-1beta-3,4-didehydroberbaman, ... | | Authors: | Wei, Y, Yu, Z, Zhao, Y. | | Deposit date: | 2022-12-02 | | Release date: | 2024-04-24 | | Last modified: | 2025-06-04 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structural bases of inhibitory mechanism of Ca V 1.2 channel inhibitors.
Nat Commun, 15, 2024
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9D4V
 | | Structure of PAK1 in complex with compound 7 | | Descriptor: | N~2~-{[(1s,4s)-4-aminocyclohexyl]methyl}-N~4~-(5-cyclopropyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine, Serine/threonine-protein kinase PAK 1 | | Authors: | Dementiev, A, Boone, C.D, Suto, R.K, Olland, A.M. | | Deposit date: | 2024-08-13 | | Release date: | 2025-04-02 | | Last modified: | 2025-07-16 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Identification of a p21-activated kinase 1 (PAK1) inhibitor with 10-fold selectivity against PAK2.
Bioorg.Med.Chem.Lett., 127, 2025
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5HMM
 | | Crystal Structure of T5 D15 Protein Co-crystallized with Metal Ions | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Exodeoxyribonuclease, ... | | Authors: | Flemming, C.S, Sedelnikova, S.E, Rafferty, J.B, Sayers, J.R, Artymiuk, P.J. | | Deposit date: | 2016-01-16 | | Release date: | 2016-06-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Direct observation of DNA threading in flap endonuclease complexes.
Nat.Struct.Mol.Biol., 23, 2016
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7BDZ
 | | X-ray structure of Hen Egg White Lysozyme with dirhodium tetraacetate (1) | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Lysozyme, ... | | Authors: | Loreto, D, Merlino, A, Ferraro, G. | | Deposit date: | 2020-12-22 | | Release date: | 2021-02-24 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Unusual Structural Features in the Adduct of Dirhodium Tetraacetate with Lysozyme.
Int J Mol Sci, 22, 2021
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8P7Q
 | | The impact of molecular variants, crystallization conditions and space group on structure-ligand complexes: A case study on Bacterial Phosphotriesterase Variants and complexes | | Descriptor: | 1-ethyl-1-methyl-cyclohexane, FORMIC ACID, GLYCEROL, ... | | Authors: | Dym, O, Aggarwal, N, Ashani, Y, Albeck, S, Unger, T, Hamer Rogotner, S, Silman, I, Sussman, J.L. | | Deposit date: | 2023-05-30 | | Release date: | 2023-10-25 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | The impact of molecular variants, crystallization conditions and the space group on ligand-protein complexes: a case study on bacterial phosphotriesterase.
Acta Crystallogr D Struct Biol, 79, 2023
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3CTS
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5M6Z
 | | The X-ray structure of human M189I PGK-1 mutant in partially closed conformation | | Descriptor: | 3-PHOSPHOGLYCERIC ACID, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Ilari, A, Fiorillo, A, Petrosino, M, Cipollone, A. | | Deposit date: | 2016-10-26 | | Release date: | 2017-11-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | The phosphoglycerate kinase 1 variants found in carcinoma cells display different catalytic activity and conformational stability compared to the native enzyme.
PLoS ONE, 13, 2018
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6YKV
 | | Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 11g | | Descriptor: | 1,2-ETHANEDIOL, Leucine--tRNA ligase, MAGNESIUM ION, ... | | Authors: | Pang, L, Strelkov, S.V, Weeks, S.D. | | Deposit date: | 2020-04-06 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Synthesis and structure-activity studies of novel anhydrohexitol-based Leucyl-tRNA synthetase inhibitors.
Eur.J.Med.Chem., 211, 2021
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7BRD
 | | Crystal structure of Peptidyl-tRNA hydrolase from Klebsiella pneumoniae | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, BETA-MERCAPTOETHANOL, ... | | Authors: | Mundra, S, Zohib, M, Pal, R.K, Biswal, B.K, Arora, A. | | Deposit date: | 2020-03-27 | | Release date: | 2021-03-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.892 Å) | | Cite: | Structural and functional characterization of peptidyl-tRNA hydrolase from Klebsiella pneumoniae.
Biochim Biophys Acta Proteins Proteom, 1869, 2021
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