9BT1
 
 | | Cryo-EM structure of HCoV-HKU1 glycoprotein in complex with 9O-acetyl GD3 sialoglycan (UUU state) | | 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-acetamido-8-O-(5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid, ... | | Authors: | Jin, M, Rini, J.M. | | Deposit date: | 2024-05-14 | | Release date: | 2025-05-14 | | Last modified: | 2025-05-21 | | Method: | ELECTRON MICROSCOPY (2.22 Å) | | Cite: | Human coronavirus HKU1 spike structures reveal the basis for sialoglycan specificity and carbohydrate-promoted conformational changes.
Nat Commun, 16, 2025
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9BTD
 | | Cryo-EM structure of HCoV-HKU1 glycoprotein in complex with 9O-acetyl GD3 sialoglycan (DDA state) | | 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-acetamido-8-O-(5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid, ... | | Authors: | Jin, M, Rini, J.M. | | Deposit date: | 2024-05-14 | | Release date: | 2025-05-14 | | Last modified: | 2025-05-21 | | Method: | ELECTRON MICROSCOPY (2.43 Å) | | Cite: | Human coronavirus HKU1 spike structures reveal the basis for sialoglycan specificity and carbohydrate-promoted conformational changes.
Nat Commun, 16, 2025
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9C9M
 | | HIV-1 intasome core bound with DTG | | Descriptor: | (4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide, Integrase, MAGNESIUM ION, ... | | Authors: | Li, M, Craigie, R. | | Deposit date: | 2024-06-14 | | Release date: | 2024-07-31 | | Last modified: | 2025-05-21 | | Method: | ELECTRON MICROSCOPY (2.01 Å) | | Cite: | HIV-1 Intasomes Assembled with Excess Integrase C-Terminal Domain Protein Facilitate Structural Studies by Cryo-EM and Reveal the Role of the Integrase C-Terminal Tail in HIV-1 Integration.
Viruses, 16, 2024
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2BAX
 | | Atomic Resolution Structure of the Double Mutant (K53,56M) of Bovine Pancreatic Phospholipase A2 | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, ... | | Authors: | Sekar, K, Yogavel, M, Velmurugan, D, Dauter, Z, Dauter, M, Tsai, M.D. | | Deposit date: | 2005-10-15 | | Release date: | 2005-10-25 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Atomic resolution (0.97 A) structure of the triple mutant (K53,56,121M) of bovine pancreatic phospholipase A2.
Acta Crystallogr.,Sect.F, 61, 2005
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2B96
 | | Third Calcium ion found in an inhibitor bound phospholipase A2 | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-METHOXYBENZOIC ACID, CALCIUM ION, ... | | Authors: | Sekar, K, Velmurugan, D, Yamane, T, Tsai, M.D. | | Deposit date: | 2005-10-11 | | Release date: | 2006-03-28 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Third Calcium ion found in an inhibitor bound phospholipase A2
Acta Crystallogr.,Sect.D, 62, 2006
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9BT2
 | | Cryo-EM structure of HCoV-HKU1 glycoprotein D1 (Down State, locally refined) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ... | | Authors: | Jin, M, Rini, J.M. | | Deposit date: | 2024-05-14 | | Release date: | 2025-05-14 | | Last modified: | 2025-05-21 | | Method: | ELECTRON MICROSCOPY (1.93 Å) | | Cite: | Human coronavirus HKU1 spike structures reveal the basis for sialoglycan specificity and carbohydrate-promoted conformational changes.
Nat Commun, 16, 2025
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9BTA
 | | Cryo-EM density map of HKU1 spike glycoprotein D1 domain in complex with 9O-acetyl GD3 sialoglycan (Down_alt state, locally refined) | | 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-acetamido-8-O-(5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid, ... | | Authors: | Jin, M, Rini, J.M. | | Deposit date: | 2024-05-14 | | Release date: | 2025-05-14 | | Last modified: | 2025-05-21 | | Method: | ELECTRON MICROSCOPY (2.39 Å) | | Cite: | Human coronavirus HKU1 spike structures reveal the basis for sialoglycan specificity and carbohydrate-promoted conformational changes.
Nat Commun, 16, 2025
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9BTB
 | | Cryo-EM density map of HKU1 spike glycoprotein D1 domain in complex with 9O-acetyl GD3 sialoglycan (Active state, locally refined) | | 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-acetamido-8-O-(5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid, ... | | Authors: | Jin, M, Rini, J.M. | | Deposit date: | 2024-05-14 | | Release date: | 2025-05-14 | | Last modified: | 2025-05-21 | | Method: | ELECTRON MICROSCOPY (2.33 Å) | | Cite: | Human coronavirus HKU1 spike structures reveal the basis for sialoglycan specificity and carbohydrate-promoted conformational changes.
Nat Commun, 16, 2025
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9BSX
 | | Cryo-EM structure of HCoV-HKU1 glycoprotein in complex with 9O-acetyl GD3 sialoglycan (DAA state) | | 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-acetamido-8-O-(5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid, ... | | Authors: | Jin, M, Rini, J.M. | | Deposit date: | 2024-05-14 | | Release date: | 2025-05-14 | | Last modified: | 2025-05-21 | | Method: | ELECTRON MICROSCOPY (2.37 Å) | | Cite: | Human coronavirus HKU1 spike structures reveal the basis for sialoglycan specificity and carbohydrate-promoted conformational changes.
Nat Commun, 16, 2025
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9BTC
 | | Cryo-EM density map of HKU1 spike glycoprotein D1 domain in complex with 9O-acetyl GD3 sialoglycan (Up state, locally refined) | | 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-acetamido-8-O-(5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid, ... | | Authors: | Jin, M, Rini, J.M. | | Deposit date: | 2024-05-14 | | Release date: | 2025-05-14 | | Last modified: | 2025-05-21 | | Method: | ELECTRON MICROSCOPY (2.41 Å) | | Cite: | Human coronavirus HKU1 spike structures reveal the basis for sialoglycan specificity and carbohydrate-promoted conformational changes.
Nat Commun, 16, 2025
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9BSY
 | | Cryo-EM structure of HCoV-HKU1 glycoprotein in complex with 9O-acetyl GD3 sialoglycan (DAU state) | | 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-acetamido-8-O-(5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid, ... | | Authors: | Jin, M, Rini, J.M. | | Deposit date: | 2024-05-14 | | Release date: | 2025-05-14 | | Last modified: | 2025-05-21 | | Method: | ELECTRON MICROSCOPY (2.58 Å) | | Cite: | Human coronavirus HKU1 spike structures reveal the basis for sialoglycan specificity and carbohydrate-promoted conformational changes.
Nat Commun, 16, 2025
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9BSZ
 | | Cryo-EM structure of HCoV-HKU1 glycoprotein in complex with 9O-acetyl GD3 sialoglycan (AUU state) | | 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-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranose, ... | | Authors: | Jin, M, Rini, J.M. | | Deposit date: | 2024-05-14 | | Release date: | 2025-05-14 | | Last modified: | 2025-05-21 | | Method: | ELECTRON MICROSCOPY (2.49 Å) | | Cite: | Human coronavirus HKU1 spike structures reveal the basis for sialoglycan specificity and carbohydrate-promoted conformational changes.
Nat Commun, 16, 2025
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9BSW
 | | Cryo-EM structure of HCoV-HKU1 Spike glycoprotein (DDA state) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ... | | Authors: | Jin, M, Rini, J.M. | | Deposit date: | 2024-05-14 | | Release date: | 2025-05-14 | | Last modified: | 2025-05-21 | | Method: | ELECTRON MICROSCOPY (2.06 Å) | | Cite: | Human coronavirus HKU1 spike structures reveal the basis for sialoglycan specificity and carbohydrate-promoted conformational changes.
Nat Commun, 16, 2025
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9BT0
 | | Cryo-EM structure of HCoV-HKU1 Spike glycoprotein (DDD state) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ... | | Authors: | Jin, M, Rini, J.M. | | Deposit date: | 2024-05-14 | | Release date: | 2025-05-14 | | Last modified: | 2025-05-21 | | Method: | ELECTRON MICROSCOPY (2.23 Å) | | Cite: | Human coronavirus HKU1 spike structures reveal the basis for sialoglycan specificity and carbohydrate-promoted conformational changes.
Nat Commun, 16, 2025
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8W5C
 | | Crystal structure of FGFR4 kinase domain in complex with 8K | | Descriptor: | Fibroblast growth factor receptor 4, N-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-methanoyl-6-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-yl-pyrrolo[3,2-b]pyridine-3-carboxamide | | Authors: | Zhang, Z.M, Huang, H.S. | | Deposit date: | 2023-08-26 | | Release date: | 2024-07-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of 6-Formylpyridyl Urea Derivatives as Potent Reversible-Covalent Fibroblast Growth Factor Receptor 4 Inhibitors with Improved Anti-Hepatocellular Carcinoma Activity.
J.Med.Chem., 67, 2024
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8HEI
 | | Crystal structure of CTSB in complex with E64d | | Descriptor: | Cathepsin B, GLYCEROL, ethyl (3S)-3-hydroxy-4-({(2S)-4-methyl-1-[(3-methylbutyl)amino]-1-oxopentan-2-yl}amino)-4-oxobutanoate | | Authors: | Wang, H, Li, D, Sun, L, Yang, H. | | Deposit date: | 2022-11-08 | | Release date: | 2023-12-13 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry.
Nat Commun, 14, 2023
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8HE9
 | | Crystal structure of CTSB in complex with K777 | | Descriptor: | Cathepsin B, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Wang, H, Li, D, Sun, L, Yang, H. | | Deposit date: | 2022-11-07 | | Release date: | 2023-12-13 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry.
Nat Commun, 14, 2023
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8HFV
 | | Crystal structure of CTSL in complex with K777 | | Descriptor: | CACODYLATE ION, Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-phenylalaninamide, Procathepsin L, ... | | Authors: | Wang, H, Shao, M, Sun, L, Yang, H. | | Deposit date: | 2022-11-12 | | Release date: | 2023-12-13 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry.
Nat Commun, 14, 2023
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8HET
 | | Crystal structure of CTSL in complex with E64d | | Descriptor: | Procathepsin L, ethyl (3S)-3-hydroxy-4-({(2S)-4-methyl-1-[(3-methylbutyl)amino]-1-oxopentan-2-yl}amino)-4-oxobutanoate | | Authors: | Wang, H, Shao, M, Sun, L, Yang, H. | | Deposit date: | 2022-11-08 | | Release date: | 2023-12-13 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry.
Nat Commun, 14, 2023
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8HEN
 | | Crystal structure of CTSB in complex with 212-148 | | Descriptor: | 2-[4-[[(2~{S})-1-oxidanylidene-3-phenyl-1-[[(3~{S})-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]carbamoyl]piperazin-1-yl]ethyl 4-carbamimidamidobenzoate, Cathepsin B, DIMETHYL SULFOXIDE, ... | | Authors: | Wang, H, Li, D, Sun, L, Yang, H. | | Deposit date: | 2022-11-08 | | Release date: | 2023-12-13 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry.
Nat Commun, 14, 2023
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9F2Q
 | | Crystal structure of Keap1 kelch domain in complex with a tetrahydroisoquinoline-based small molecule inhibitor at 1.2A resolution | | Descriptor: | (R)-2-(2-((4-methoxyphenyl)sulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(9-oxo-9H-fluorene-4-carboxamido)acetate, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2024-04-23 | | Release date: | 2024-10-30 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structure-Guided Conformational Restriction Leading to High-Affinity, Selective, and Cell-Active Tetrahydroisoquinoline-Based Noncovalent Keap1-Nrf2 Inhibitors.
J.Med.Chem., 67, 2024
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9F2P
 | | Crystal structure of Keap1 kelch domain in complex with a fluorenone-based small molecule inhibitor at 1.36A resolution | | Descriptor: | (R)-2-(3-(((4-methoxyphenyl)sulfonamido)methyl)phenyl)-2-(9-oxo-9H-fluorene-4-carboxamido)acetate, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2024-04-23 | | Release date: | 2024-10-30 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Structure-Guided Conformational Restriction Leading to High-Affinity, Selective, and Cell-Active Tetrahydroisoquinoline-Based Noncovalent Keap1-Nrf2 Inhibitors.
J.Med.Chem., 67, 2024
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4FZ3
 | | Crystal structure of SIRT3 in complex with acetyl p53 peptide coupled with 4-amino-7-methylcoumarin | | Descriptor: | NAD-dependent protein deacetylase sirtuin-3, mitochondrial, ZINC ION, ... | | Authors: | Liu, D, Wu, J, Zhang, D, Chen, K, Jiang, H, Liu, H. | | Deposit date: | 2012-07-06 | | Release date: | 2013-03-20 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery and Mechanism Study of SIRT1 Activators that Promote the Deacetylation of Fluorophore-Labeled Substrate
J.Med.Chem., 56, 2013
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7XYD
 | | Crystal structure of TMPRSS2 in complex with Nafamostat | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-carbamimidamidobenzoic acid, CALCIUM ION, ... | | Authors: | Wang, H, Liu, X, Duan, Y, Liu, X, Sun, L, Yang, H. | | Deposit date: | 2022-06-01 | | Release date: | 2023-12-06 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry.
Nat Commun, 14, 2023
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7Y0F
 | | Crystal structure of TMPRSS2 in complex with UK-371804 | | Descriptor: | 2-[(1-carbamimidamido-4-chloranyl-isoquinolin-7-yl)sulfonylamino]-2-methyl-propanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Wang, H, Duan, Y, Liu, X, Sun, L, Yang, H. | | Deposit date: | 2022-06-04 | | Release date: | 2023-12-06 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry.
Nat Commun, 14, 2023
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