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9BT1
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BU of 9bt1 by Molmil
Cryo-EM structure of HCoV-HKU1 glycoprotein in complex with 9O-acetyl GD3 sialoglycan (UUU state)
分子名称: 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, ...
著者Jin, M, Rini, J.M.
登録日2024-05-14
公開日2025-05-14
最終更新日2025-05-21
実験手法ELECTRON MICROSCOPY (2.22 Å)
主引用文献Human coronavirus HKU1 spike structures reveal the basis for sialoglycan specificity and carbohydrate-promoted conformational changes.
Nat Commun, 16, 2025
9BTD
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BU of 9btd by Molmil
Cryo-EM structure of HCoV-HKU1 glycoprotein in complex with 9O-acetyl GD3 sialoglycan (DDA state)
分子名称: 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, ...
著者Jin, M, Rini, J.M.
登録日2024-05-14
公開日2025-05-14
最終更新日2025-05-21
実験手法ELECTRON MICROSCOPY (2.43 Å)
主引用文献Human coronavirus HKU1 spike structures reveal the basis for sialoglycan specificity and carbohydrate-promoted conformational changes.
Nat Commun, 16, 2025
9C9M
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BU of 9c9m by Molmil
HIV-1 intasome core bound with DTG
分子名称: (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, ...
著者Li, M, Craigie, R.
登録日2024-06-14
公開日2024-07-31
最終更新日2025-05-21
実験手法ELECTRON MICROSCOPY (2.01 Å)
主引用文献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
2BAX
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BU of 2bax by Molmil
Atomic Resolution Structure of the Double Mutant (K53,56M) of Bovine Pancreatic Phospholipase A2
分子名称: (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, ...
著者Sekar, K, Yogavel, M, Velmurugan, D, Dauter, Z, Dauter, M, Tsai, M.D.
登録日2005-10-15
公開日2005-10-25
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Atomic resolution (0.97 A) structure of the triple mutant (K53,56,121M) of bovine pancreatic phospholipase A2.
Acta Crystallogr.,Sect.F, 61, 2005
2B96
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BU of 2b96 by Molmil
Third Calcium ion found in an inhibitor bound phospholipase A2
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-METHOXYBENZOIC ACID, CALCIUM ION, ...
著者Sekar, K, Velmurugan, D, Yamane, T, Tsai, M.D.
登録日2005-10-11
公開日2006-03-28
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Third Calcium ion found in an inhibitor bound phospholipase A2
Acta Crystallogr.,Sect.D, 62, 2006
9BT2
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BU of 9bt2 by Molmil
Cryo-EM structure of HCoV-HKU1 glycoprotein D1 (Down State, locally refined)
分子名称: 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, ...
著者Jin, M, Rini, J.M.
登録日2024-05-14
公開日2025-05-14
最終更新日2025-05-21
実験手法ELECTRON MICROSCOPY (1.93 Å)
主引用文献Human coronavirus HKU1 spike structures reveal the basis for sialoglycan specificity and carbohydrate-promoted conformational changes.
Nat Commun, 16, 2025
9BTA
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BU of 9bta by Molmil
Cryo-EM density map of HKU1 spike glycoprotein D1 domain in complex with 9O-acetyl GD3 sialoglycan (Down_alt state, locally refined)
分子名称: 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, ...
著者Jin, M, Rini, J.M.
登録日2024-05-14
公開日2025-05-14
最終更新日2025-05-21
実験手法ELECTRON MICROSCOPY (2.39 Å)
主引用文献Human coronavirus HKU1 spike structures reveal the basis for sialoglycan specificity and carbohydrate-promoted conformational changes.
Nat Commun, 16, 2025
9BTB
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BU of 9btb by Molmil
Cryo-EM density map of HKU1 spike glycoprotein D1 domain in complex with 9O-acetyl GD3 sialoglycan (Active state, locally refined)
分子名称: 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, ...
著者Jin, M, Rini, J.M.
登録日2024-05-14
公開日2025-05-14
最終更新日2025-05-21
実験手法ELECTRON MICROSCOPY (2.33 Å)
主引用文献Human coronavirus HKU1 spike structures reveal the basis for sialoglycan specificity and carbohydrate-promoted conformational changes.
Nat Commun, 16, 2025
9BSX
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BU of 9bsx by Molmil
Cryo-EM structure of HCoV-HKU1 glycoprotein in complex with 9O-acetyl GD3 sialoglycan (DAA state)
分子名称: 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, ...
著者Jin, M, Rini, J.M.
登録日2024-05-14
公開日2025-05-14
最終更新日2025-05-21
実験手法ELECTRON MICROSCOPY (2.37 Å)
主引用文献Human coronavirus HKU1 spike structures reveal the basis for sialoglycan specificity and carbohydrate-promoted conformational changes.
Nat Commun, 16, 2025
9BTC
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BU of 9btc by Molmil
Cryo-EM density map of HKU1 spike glycoprotein D1 domain in complex with 9O-acetyl GD3 sialoglycan (Up state, locally refined)
分子名称: 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, ...
著者Jin, M, Rini, J.M.
登録日2024-05-14
公開日2025-05-14
最終更新日2025-05-21
実験手法ELECTRON MICROSCOPY (2.41 Å)
主引用文献Human coronavirus HKU1 spike structures reveal the basis for sialoglycan specificity and carbohydrate-promoted conformational changes.
Nat Commun, 16, 2025
9BSY
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BU of 9bsy by Molmil
Cryo-EM structure of HCoV-HKU1 glycoprotein in complex with 9O-acetyl GD3 sialoglycan (DAU state)
分子名称: 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, ...
著者Jin, M, Rini, J.M.
登録日2024-05-14
公開日2025-05-14
最終更新日2025-05-21
実験手法ELECTRON MICROSCOPY (2.58 Å)
主引用文献Human coronavirus HKU1 spike structures reveal the basis for sialoglycan specificity and carbohydrate-promoted conformational changes.
Nat Commun, 16, 2025
9BSZ
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BU of 9bsz by Molmil
Cryo-EM structure of HCoV-HKU1 glycoprotein in complex with 9O-acetyl GD3 sialoglycan (AUU state)
分子名称: 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, ...
著者Jin, M, Rini, J.M.
登録日2024-05-14
公開日2025-05-14
最終更新日2025-05-21
実験手法ELECTRON MICROSCOPY (2.49 Å)
主引用文献Human coronavirus HKU1 spike structures reveal the basis for sialoglycan specificity and carbohydrate-promoted conformational changes.
Nat Commun, 16, 2025
9BSW
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BU of 9bsw by Molmil
Cryo-EM structure of HCoV-HKU1 Spike glycoprotein (DDA state)
分子名称: 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, ...
著者Jin, M, Rini, J.M.
登録日2024-05-14
公開日2025-05-14
最終更新日2025-05-21
実験手法ELECTRON MICROSCOPY (2.06 Å)
主引用文献Human coronavirus HKU1 spike structures reveal the basis for sialoglycan specificity and carbohydrate-promoted conformational changes.
Nat Commun, 16, 2025
9BT0
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BU of 9bt0 by Molmil
Cryo-EM structure of HCoV-HKU1 Spike glycoprotein (DDD state)
分子名称: 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, ...
著者Jin, M, Rini, J.M.
登録日2024-05-14
公開日2025-05-14
最終更新日2025-05-21
実験手法ELECTRON MICROSCOPY (2.23 Å)
主引用文献Human coronavirus HKU1 spike structures reveal the basis for sialoglycan specificity and carbohydrate-promoted conformational changes.
Nat Commun, 16, 2025
8W5C
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BU of 8w5c by Molmil
Crystal structure of FGFR4 kinase domain in complex with 8K
分子名称: 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
著者Zhang, Z.M, Huang, H.S.
登録日2023-08-26
公開日2024-07-31
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献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
8HEI
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BU of 8hei by Molmil
Crystal structure of CTSB in complex with E64d
分子名称: Cathepsin B, GLYCEROL, ethyl (3S)-3-hydroxy-4-({(2S)-4-methyl-1-[(3-methylbutyl)amino]-1-oxopentan-2-yl}amino)-4-oxobutanoate
著者Wang, H, Li, D, Sun, L, Yang, H.
登録日2022-11-08
公開日2023-12-13
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry.
Nat Commun, 14, 2023
8HE9
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BU of 8he9 by Molmil
Crystal structure of CTSB in complex with K777
分子名称: Cathepsin B, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Wang, H, Li, D, Sun, L, Yang, H.
登録日2022-11-07
公開日2023-12-13
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry.
Nat Commun, 14, 2023
8HFV
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BU of 8hfv by Molmil
Crystal structure of CTSL in complex with K777
分子名称: CACODYLATE ION, Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-phenylalaninamide, Procathepsin L, ...
著者Wang, H, Shao, M, Sun, L, Yang, H.
登録日2022-11-12
公開日2023-12-13
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry.
Nat Commun, 14, 2023
8HET
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BU of 8het by Molmil
Crystal structure of CTSL in complex with E64d
分子名称: Procathepsin L, ethyl (3S)-3-hydroxy-4-({(2S)-4-methyl-1-[(3-methylbutyl)amino]-1-oxopentan-2-yl}amino)-4-oxobutanoate
著者Wang, H, Shao, M, Sun, L, Yang, H.
登録日2022-11-08
公開日2023-12-13
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry.
Nat Commun, 14, 2023
8HEN
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BU of 8hen by Molmil
Crystal structure of CTSB in complex with 212-148
分子名称: 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, ...
著者Wang, H, Li, D, Sun, L, Yang, H.
登録日2022-11-08
公開日2023-12-13
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry.
Nat Commun, 14, 2023
9F2Q
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BU of 9f2q by Molmil
Crystal structure of Keap1 kelch domain in complex with a tetrahydroisoquinoline-based small molecule inhibitor at 1.2A resolution
分子名称: (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, ...
著者Narayanan, D, Bach, A, Gajhede, M.
登録日2024-04-23
公開日2024-10-30
最終更新日2024-11-27
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Structure-Guided Conformational Restriction Leading to High-Affinity, Selective, and Cell-Active Tetrahydroisoquinoline-Based Noncovalent Keap1-Nrf2 Inhibitors.
J.Med.Chem., 67, 2024
9F2P
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BU of 9f2p by Molmil
Crystal structure of Keap1 kelch domain in complex with a fluorenone-based small molecule inhibitor at 1.36A resolution
分子名称: (R)-2-(3-(((4-methoxyphenyl)sulfonamido)methyl)phenyl)-2-(9-oxo-9H-fluorene-4-carboxamido)acetate, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ...
著者Narayanan, D, Bach, A, Gajhede, M.
登録日2024-04-23
公開日2024-10-30
最終更新日2024-11-27
実験手法X-RAY DIFFRACTION (1.36 Å)
主引用文献Structure-Guided Conformational Restriction Leading to High-Affinity, Selective, and Cell-Active Tetrahydroisoquinoline-Based Noncovalent Keap1-Nrf2 Inhibitors.
J.Med.Chem., 67, 2024
4FZ3
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BU of 4fz3 by Molmil
Crystal structure of SIRT3 in complex with acetyl p53 peptide coupled with 4-amino-7-methylcoumarin
分子名称: NAD-dependent protein deacetylase sirtuin-3, mitochondrial, ZINC ION, ...
著者Liu, D, Wu, J, Zhang, D, Chen, K, Jiang, H, Liu, H.
登録日2012-07-06
公開日2013-03-20
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Discovery and Mechanism Study of SIRT1 Activators that Promote the Deacetylation of Fluorophore-Labeled Substrate
J.Med.Chem., 56, 2013
7XYD
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BU of 7xyd by Molmil
Crystal structure of TMPRSS2 in complex with Nafamostat
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-carbamimidamidobenzoic acid, CALCIUM ION, ...
著者Wang, H, Liu, X, Duan, Y, Liu, X, Sun, L, Yang, H.
登録日2022-06-01
公開日2023-12-06
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (2.58 Å)
主引用文献Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry.
Nat Commun, 14, 2023
7Y0F
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BU of 7y0f by Molmil
Crystal structure of TMPRSS2 in complex with UK-371804
分子名称: 2-[(1-carbamimidamido-4-chloranyl-isoquinolin-7-yl)sulfonylamino]-2-methyl-propanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
著者Wang, H, Duan, Y, Liu, X, Sun, L, Yang, H.
登録日2022-06-04
公開日2023-12-06
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry.
Nat Commun, 14, 2023

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