5KIT
 
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7L3N
 | | SARS-CoV 2 Spike Protein bound to LY-CoV555 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, LY-CoV555 Fab heavy chain, ... | | Authors: | Goldsmith, J.A, McLellan, J.S. | | Deposit date: | 2020-12-18 | | Release date: | 2021-02-03 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (3.27 Å) | | Cite: | LY-CoV555, a rapidly isolated potent neutralizing antibody, provides protection in a non-human primate model of SARS-CoV-2 infection.
Biorxiv, 2020
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6OSY
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6OT1
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6KS6
 | | TRiC at 0.2 mM ADP-AlFx, Conformation 1, 0.2-C1 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ALUMINUM FLUORIDE, MAGNESIUM ION, ... | | Authors: | Jin, M, Cong, Y. | | Deposit date: | 2019-08-23 | | Release date: | 2019-09-18 | | Last modified: | 2025-06-25 | | Method: | ELECTRON MICROSCOPY (2.99 Å) | | Cite: | An ensemble of cryo-EM structures of TRiC reveal its conformational landscape and subunit specificity.
Proc.Natl.Acad.Sci.USA, 116, 2019
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5QTT
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-10-16 | | Release date: | 2019-12-25 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Potent, Orally Bioavailable and Efficacious Macrocyclic Inhibitors of Factor XIa. Discovery of Pyridine-Based Macrocycles Possessing Phenylazole Carboxamide P1 Groups.
J.Med.Chem., 63, 2019
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5QTU
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-10-16 | | Release date: | 2019-12-25 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Potent, Orally Bioavailable and Efficacious Macrocyclic Inhibitors of Factor XIa. Discovery of Pyridine-Based Macrocycles Possessing Phenylazole Carboxamide P1 Groups.
J.Med.Chem., 63, 2019
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7FAW
 | | Structure of LW domain from Yeast | | Descriptor: | Transcription elongation factor S-II | | Authors: | Liao, S, Gao, J, Tu, X. | | Deposit date: | 2021-07-07 | | Release date: | 2022-07-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.438 Å) | | Cite: | Structural basis for evolutionarily conserved interactions between TFIIS and Paf1C.
Int.J.Biol.Macromol., 253, 2023
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7FAX
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8IZ8
 | | cryo EM structure of apo hMRP4 | | Descriptor: | ATP-binding cassette sub-family C member 4 | | Authors: | Liu, Z.M, Huang, Y. | | Deposit date: | 2023-04-06 | | Release date: | 2024-04-10 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (3.13 Å) | | Cite: | Structural basis for substrate and inhibitor recognition of human multidrug transporter MRP4.
Commun Biol, 6, 2023
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8IZ7
 | | cryo-EM structure of sulindac-bound hMRP4 | | Descriptor: | ATP-binding cassette sub-family C member 4, [(1Z)-5-fluoro-2-methyl-1-{4-[methylsulfinyl]benzylidene}-1H-inden-3-yl]acetic acid | | Authors: | Liu, Z.M, Huang, Y. | | Deposit date: | 2023-04-06 | | Release date: | 2024-04-10 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Structural basis for substrate and inhibitor recognition of human multidrug transporter MRP4.
Commun Biol, 6, 2023
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6PM9
 | | Crystal structure of the core catalytic domain of human O-GlcNAcase bound to MK-8719 | | Descriptor: | (3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol, O-GlcNAcase TIM-barrel domain, O-GlcNAcase stalk domain | | Authors: | Klein, D.J, Selnick, H.G, Duffy, J.L, McEachern, E.J. | | Deposit date: | 2019-07-01 | | Release date: | 2019-09-18 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | Discovery of MK-8719, a Potent O-GlcNAcase Inhibitor as a Potential Treatment for Tauopathies.
J.Med.Chem., 62, 2019
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3FMZ
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6KVE
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5QQP
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(5E,8S)-8-[(4S)-4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-05-20 | | Release date: | 2019-09-18 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability.
Bioorg.Med.Chem.Lett., 29, 2019
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5QQO
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(5E,8S)-8-[(6R)-6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, MET-ASP-ASP-ASP-ASP-LYS-MET-ASP-ASN-GLU-CYS-THR-THR-LYS-ILE-LYS-PRO-ARG, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-05-20 | | Release date: | 2019-09-18 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability.
Bioorg.Med.Chem.Lett., 29, 2019
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8HU4
 | | Limosilactobacillus reuteri N1 GtfB | | Descriptor: | CITRIC ACID, DI(HYDROXYETHYL)ETHER, SODIUM ION, ... | | Authors: | Dong, J.J, Bai, Y.X. | | Deposit date: | 2022-12-22 | | Release date: | 2023-12-27 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Insights into the Structure-Function Relationship of GH70 GtfB alpha-Glucanotransferases from the Crystal Structure and Molecular Dynamic Simulation of a Newly Characterized Limosilactobacillus reuteri N1 GtfB Enzyme.
J.Agric.Food Chem., 72, 2024
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8HWK
 | | Limosilactobacillus reuteri N1 GtfB-maltohexaose | | Descriptor: | CITRIC ACID, DI(HYDROXYETHYL)ETHER, SODIUM ION, ... | | Authors: | Dong, J.J, Bai, Y.X. | | Deposit date: | 2022-12-30 | | Release date: | 2024-01-03 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Insights into the Structure-Function Relationship of GH70 GtfB alpha-Glucanotransferases from the Crystal Structure and Molecular Dynamic Simulation of a Newly Characterized Limosilactobacillus reuteri N1 GtfB Enzyme.
J.Agric.Food Chem., 72, 2024
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8HW3
 | | Limosilactobacillus reuteri N1 GtfB-acarbose | | Descriptor: | 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-beta-D-glucopyranose, GLYCEROL, SODIUM ION, ... | | Authors: | Dong, J.J, Bai, Y.X. | | Deposit date: | 2022-12-28 | | Release date: | 2024-01-03 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Insights into the Structure-Function Relationship of GH70 GtfB alpha-Glucanotransferases from the Crystal Structure and Molecular Dynamic Simulation of a Newly Characterized Limosilactobacillus reuteri N1 GtfB Enzyme.
J.Agric.Food Chem., 72, 2024
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5QTW
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecine-2-carboxylate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-11-13 | | Release date: | 2020-01-29 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
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5QTV
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecin-14-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-11-13 | | Release date: | 2020-01-29 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
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5QTX
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-2-carboxylate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-11-13 | | Release date: | 2020-01-29 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
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5QTY
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-15-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecine-2-carboxylate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-11-13 | | Release date: | 2020-01-29 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
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9LNH
 | | Crystal structure of Peroxiredoxin I in complex with compound LC-PDin20 | | Descriptor: | (2~{S})-2-[[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]butanoic acid, Peroxiredoxin-1 | | Authors: | Wang, Z, Luo, C. | | Deposit date: | 2025-01-21 | | Release date: | 2025-07-09 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Rapid Discovery of Celastrol Derivatives as Potent and Selective PRDX1 Inhibitors via Microplate-Based Parallel Compound Library and In Situ Screening.
J.Med.Chem., 2025
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6XS6
 | | SARS-CoV-2 Spike D614G variant, minus RBD | | Descriptor: | Spike glycoprotein | | Authors: | Wang, X, Egri, S.B, Dudkina, N, Luban, J, Shen, K. | | Deposit date: | 2020-07-15 | | Release date: | 2020-07-22 | | Last modified: | 2025-05-14 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Structural and Functional Analysis of the D614G SARS-CoV-2 Spike Protein Variant.
Cell, 183, 2020
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