8U83
 
 | | KCTD5/Cullin3/Gbeta1gamma2 Complex: State C From Composite RELION Multi-body Refinement Map | | Descriptor: | BTB/POZ domain-containing protein KCTD5, Cullin-3, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Kuntz, D.A, Nguyen, D.M, Narayanan, N, Prive, G.G. | | Deposit date: | 2023-09-15 | | Release date: | 2023-10-11 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (3.975 Å) | | Cite: | Structure and dynamics of a pentameric KCTD5/CUL3/G beta gamma E3 ubiquitin ligase complex.
Proc.Natl.Acad.Sci.USA, 121, 2024
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8U80
 | | KCTD5/Cullin3/Gbeta1gamma2 Complex: Local Refinment of KCTD5(BTB)/Cullin3(NTD) | | Descriptor: | BTB/POZ domain-containing protein KCTD5, Cullin-3 | | Authors: | Kuntz, D.A, Nguyen, D.M, Narayanan, N, Prive, G.G. | | Deposit date: | 2023-09-15 | | Release date: | 2023-10-11 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Structure and dynamics of a pentameric KCTD5/CUL3/G beta gamma E3 ubiquitin ligase complex.
Proc.Natl.Acad.Sci.USA, 121, 2024
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6VCA
 | | TB38 complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5'-nucleotidase, ... | | Authors: | Zhou, Y.F, Lord, D.M. | | Deposit date: | 2019-12-20 | | Release date: | 2020-11-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.73 Å) | | Cite: | A highly potent CD73 biparatopic antibody blocks organization of the enzyme active site through dual mechanisms.
J.Biol.Chem., 295, 2020
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7NQB
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5MH6
 | | D-2-hydroxyacid dehydrogenases (D2-HDH) from Haloferax mediterranei in complex with 2-ketohexanoic acid and NAD+ (1.35 A resolution) | | Descriptor: | 1,2-ETHANEDIOL, 2-Ketohexanoic acid, D-2-hydroxyacid dehydrogenase, ... | | Authors: | Bisson, C, Baker, P.J, Domenech Perez, J, Pramanpol, N, Harding, S.E, Rice, D.W, Ferrer, J. | | Deposit date: | 2016-11-23 | | Release date: | 2018-06-06 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Productive ternary complexes of D-2-hydroxyacid dehydrogenase provide insights into the chiral specificity of its reaction mechanism
To Be Published
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7AUA
 | | Cryo-EM structure of human exostosin-like 3 (EXTL3) in complex with UDP | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Exostosin-like 3, MANGANESE (II) ION, ... | | Authors: | Wilson, L.F.L, Dendooven, T, Hardwick, S.W, Chirgadze, D.Y, Luisi, B.F, Logan, D.T, Mani, K, Dupree, P. | | Deposit date: | 2020-11-02 | | Release date: | 2022-05-18 | | Last modified: | 2022-06-15 | | Method: | ELECTRON MICROSCOPY (2.93 Å) | | Cite: | The structure of EXTL3 helps to explain the different roles of bi-domain exostosins in heparan sulfate synthesis.
Nat Commun, 13, 2022
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7AU2
 | | Cryo-EM structure of human exostosin-like 3 (EXTL3) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Exostosin-like 3, alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Wilson, L.F.L, Dendooven, T, Hardwick, S.W, Chirgadze, D.Y, Luisi, B.F, Logan, D.T, Mani, K, Dupree, P. | | Deposit date: | 2020-11-02 | | Release date: | 2022-05-18 | | Last modified: | 2022-06-15 | | Method: | ELECTRON MICROSCOPY (2.43 Å) | | Cite: | The structure of EXTL3 helps to explain the different roles of bi-domain exostosins in heparan sulfate synthesis.
Nat Commun, 13, 2022
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7SWX
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8FQ7
 | | Nanobody with WIW inserted in CDR3 loop to Inhibit Growth of Alzheimer's Tau fibrils | | Descriptor: | GLYCEROL, Nanobody with WIW insert in CDR3 loop to target tau fibrils | | Authors: | Abskharon, R, Sawaya, M.R, Cascio, D.C, Eisenberg, D.S. | | Deposit date: | 2023-01-05 | | Release date: | 2023-10-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure-based design of nanobodies that inhibit seeding of Alzheimer's patient-extracted tau fibrils.
Proc.Natl.Acad.Sci.USA, 120, 2023
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5MMA
 | | Crystal structure of the Prototype Foamy Virus (PFV) intasome in complex with magnesium and the INSTI XZ379 (compound 5'g) | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DNA (5'-D(*AP*TP*TP*GP*TP*CP*AP*TP*GP*GP*AP*AP*TP*TP*TP*CP*GP*CP*A)-3'), DNA (5'-D(*TP*GP*CP*GP*AP*AP*AP*TP*TP*CP*CP*AP*TP*GP*AP*CP*A)-3'), ... | | Authors: | Maskell, D.P, Pye, V.E, Cherepanov, P. | | Deposit date: | 2016-12-09 | | Release date: | 2017-08-02 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Structure-Guided Optimization of HIV Integrase Strand Transfer Inhibitors.
J. Med. Chem., 60, 2017
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7QI8
 | | CRYSTAL STRUCTURE OF LYSYL-TRNA SYNTHETASE FROM Mycobacterium tuberculosis COMPLEXED WITH L-LYSINE AND INHIBITOR | | Descriptor: | 2-azanyl-6-[(1~{S},7~{S})-2,2-bis(fluoranyl)-7-oxidanyl-cycloheptyl]-4-methoxy-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one, LYSINE, Lysine--tRNA ligase 1 | | Authors: | Dawson, A, Robinson, D.A, Tamjar, J, Wyatt, P, Green, S. | | Deposit date: | 2021-12-14 | | Release date: | 2022-10-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Lysyl-tRNA synthetase, a target for urgently needed M. tuberculosis drugs.
Nat Commun, 13, 2022
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7T72
 | | Epitope-based selection of SARS-CoV-2 neutralizing antibodies from convalescent patients | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Antibody heavy chain, Antibody light chain, ... | | Authors: | Langley, D.B, Christ, D, Rouet, R. | | Deposit date: | 2021-12-14 | | Release date: | 2022-12-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.177 Å) | | Cite: | Broadly neutralizing SARS-CoV-2 antibodies through epitope-based selection from convalescent patients.
Nat Commun, 14, 2023
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6MUB
 | | Anti-HIV-1 Fab 2G12 + Man5 re-refinement | | Descriptor: | Fab 2G12, heavy chain, light chain, ... | | Authors: | Wilson, I.A, Calarese, D.A, Stanfield, R.L. | | Deposit date: | 2018-10-22 | | Release date: | 2018-10-31 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.503 Å) | | Cite: | Dissection of the carbohydrate specificity of the broadly neutralizing anti-HIV-1 antibody 2G12.
Proc.Natl.Acad.Sci.USA, 102, 2005
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7OGI
 | | Human Cyclophilin D in complex with N-(5-ethyl-4-oxo-1,2,3,4,5,6-hexahydro-1,5-benzodiazocin-8-yl)-7methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide | | Descriptor: | DIMETHYL SULFOXIDE, N-(5-ethyl-4-oxidanylidene-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-7-methyl-2-oxidanylidene-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide, Peptidyl-prolyl cis-trans isomerase F, ... | | Authors: | Silva, D.O, Graedler, U, Bandeiras, T.M. | | Deposit date: | 2021-05-06 | | Release date: | 2022-06-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.01 Å) | | Cite: | Human Cyclophilin D in complex with N-(5-ethyl-4-oxo-1,2,3,4,5,6-hexahydro-1,5-benzodiazocin-8-yl)-7methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
To Be Published
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7ODE
 | | E. coli 50S ribosome LiCl core particle | | Descriptor: | 23S rRNA, 50S ribosomal protein L13, 50S ribosomal protein L14, ... | | Authors: | Larsson, D.S.D, Selmer, M. | | Deposit date: | 2021-04-29 | | Release date: | 2022-06-01 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (2.84 Å) | | Cite: | Structural Consequences of Deproteinating the 50S Ribosome.
Biomolecules, 12, 2022
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6P94
 | | Human APE1 C65A AP-endonuclease product complex | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Whitaker, A.W, Stark, W.J, Freudenthal, B.D. | | Deposit date: | 2019-06-09 | | Release date: | 2020-01-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Functions of the major abasic endonuclease (APE1) in cell viability and genotoxin resistance.
Mutagenesis, 35, 2020
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8UPS
 | | Structure of SARS-Cov2 3CLPro in complex with Compound 5 | | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, PHOSPHATE ION | | Authors: | Wu, Y, Qiang, D, Zhuang, N, Krishnamurthy, H, Klein, D.J. | | Deposit date: | 2023-10-23 | | Release date: | 2024-03-06 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic.
J.Med.Chem., 67, 2024
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6YVE
 | | Glycogen phosphorylase b in complex with pelargonidin 3-O-beta-D-glucoside | | Descriptor: | DIMETHYL SULFOXIDE, Glycogen phosphorylase, muscle form, ... | | Authors: | Drakou, C.E, Gardeli, C, Tsialtas, I, Alexopoulos, S, Mallouchos, A, Koulas, S, Tsagkarakou, A, Asimakopoulos, D, Leonidas, D.D, Psarra, A.M, Skamnaki, V.T. | | Deposit date: | 2020-04-28 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Affinity Crystallography Reveals Binding of Pomegranate Juice Anthocyanins at the Inhibitor Site of Glycogen Phosphorylase: The Contribution of a Sugar Moiety to Potency and Its Implications to the Binding Mode.
J.Agric.Food Chem., 68, 2020
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8UPW
 | | Structure of SARS-Cov2 3CLPro in complex with Compound 34 | | Descriptor: | 3C-like proteinase nsp5, methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6S)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate | | Authors: | Krishnamurthy, H, Zhuang, N, Qiang, D, Wu, Y, Klein, D.J. | | Deposit date: | 2023-10-23 | | Release date: | 2024-03-06 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic.
J.Med.Chem., 67, 2024
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8F9X
 | | Cyclase-PTE | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | | Authors: | Ji, D, Frkic, R.L, Jackson, C.J. | | Deposit date: | 2022-11-24 | | Release date: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Cyclase-PTE
To Be Published
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8UTE
 | | Structure of SARS-Cov2 3CLPro in complex with Compound 27 | | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S)-6,6-difluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate | | Authors: | Krishnamurthy, H, Zhuang, N, Qiang, D, Wu, Y, Klein, D.J. | | Deposit date: | 2023-10-31 | | Release date: | 2024-03-06 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic.
J.Med.Chem., 67, 2024
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8CYB
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7OF9
 | | Keap1 kelch domain bound to a small molecule fragment | | Descriptor: | DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, [(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methanamine | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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7QI3
 | | Structure of Fusarium verticillioides NAT1 (FDB2) N-malonyltransferase | | Descriptor: | 1,2-ETHANEDIOL, Arylamine N-acetyltransferase, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Lowe, E.D, Kotomina, E, Karagianni, E, Boukouvala, S. | | Deposit date: | 2021-12-14 | | Release date: | 2022-11-23 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Fusarium verticillioides NAT1 (FDB2) N-malonyltransferase is structurally, functionally and phylogenetically distinct from its N-acetyltransferase (NAT) homologues.
Febs J., 290, 2023
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7OFD
 | | Keap1 kelch domain bound to a small molecule fragment | | Descriptor: | 6-fluoranyl-2-methyl-quinolin-4-ol, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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