6KG6
 
 | | Crystal structure of MavC/UBE2N-Ub complex | | Descriptor: | MavC, Ubiquitin-40S ribosomal protein S27a, Ubiquitin-conjugating enzyme E2 N | | Authors: | Wang, Y, Huang, Y, Chang, M, Feng, Y. | | Deposit date: | 2019-07-10 | | Release date: | 2020-04-01 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Structural insights into the mechanism and inhibition of transglutaminase-induced ubiquitination by the Legionella effector MavC.
Nat Commun, 11, 2020
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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: | 2024-06-19 | | 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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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: | 2024-06-19 | | 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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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: | 2024-06-19 | | 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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8HD8
 | | Crystal structure of TMPRSS2 in complex with 212-148 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-carbamimidamidobenzoic acid, CALCIUM ION, ... | | Authors: | Wang, H, Liu, X, Sun, L, Yang, H. | | Deposit date: | 2022-11-03 | | Release date: | 2023-12-13 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.4 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: | 2024-06-19 | | 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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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: | 2024-06-19 | | 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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8I92
 | | ACE2-B0AT1 complex bound with glutamine | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2, ... | | Authors: | Li, Y.N, Zhang, Y.Y, Shen, Y.P, Yan, R.H. | | Deposit date: | 2023-02-06 | | Release date: | 2023-09-27 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structural insight into the substrate recognition and transport mechanism of amino acid transporter complex ACE2-B 0 AT1 and ACE2-SIT1.
Cell Discov, 9, 2023
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7AVY
 | | MerTK kinase domain in complex with quinazoline-based inhbitor | | Descriptor: | N-(2-(2-cyclopropylethoxy)pyrimidin-5-yl)-7-methoxy-6-(piperidin-4-ylmethoxy)quinazolin-4-amine, SULFATE ION, Tyrosine-protein kinase Mer | | Authors: | Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S. | | Deposit date: | 2020-11-06 | | Release date: | 2021-03-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
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7AVX
 | | MerTK kinase domain in complex with NPS-1034 | | Descriptor: | 1-(4-fluorophenyl)-N-[3-fluoro-4-[(3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide, Tyrosine-protein kinase Mer | | Authors: | Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S. | | Deposit date: | 2020-11-06 | | Release date: | 2021-03-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
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7AW2
 | | MerTK kinase domain with type 1.5 inhibitor from a DNA-encoded library | | Descriptor: | 5-(2'-chloro-[1,1'-biphenyl]-4-yl)-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine, Tyrosine-protein kinase Mer | | Authors: | Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S. | | Deposit date: | 2020-11-06 | | Release date: | 2021-03-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
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7AW4
 | | MerTK kinase domain with type 3 inhibitor from a DNA-encoded library | | Descriptor: | 1,2-ETHANEDIOL, 3-methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-N-((R)-1-(((R)-3-(methylamino)-3-oxo-1-(4-(trifluoromethyl)phenyl)propyl)amino)-1-oxo-4-phenylbutan-2-yl)isoxazole-4-carboxamide, CHLORIDE ION, ... | | Authors: | Pflug, A, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Preston, M, Rawlins, P, Rivers, E, Schimpl, M, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S. | | Deposit date: | 2020-11-06 | | Release date: | 2021-03-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
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7DYS
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7AW1
 | | MerTK kinase domain in complex with a type 2 inhibitor | | Descriptor: | N-(6-(4-(3-(4-((5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)methyl)-3-(trifluoromethyl)phenyl)ureido)phenoxy)pyrimidin-4-yl)cyclopropanecarboxamide, Tyrosine-protein kinase Mer | | Authors: | Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S. | | Deposit date: | 2020-11-06 | | Release date: | 2021-03-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
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7AVZ
 | | MerTK kinase domain in complex with a bisaminopyrimidine inhibitor | | Descriptor: | (R)-N2-(4-(cyclopropylmethoxy)-3,5-difluorophenyl)-5-(3-methylpiperazin-1-yl)-N4-(tetrahydro-2H-pyran-4-yl)pyrimidine-2,4-diamine, Tyrosine-protein kinase Mer | | Authors: | Pflug, A, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Preston, M, Rawlins, P, Rivers, E, Schimpl, M, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S. | | Deposit date: | 2020-11-06 | | Release date: | 2021-03-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
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7AW3
 | | MerTK kinase domain with type 1 inhibitor from a DNA-encoded library | | Descriptor: | 2-(1-((5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxamido)methyl)-2-azabicyclo[2.1.1]hexan-2-yl)-N-methyl-4-(trifluoromethyl)thiazole-5-carboxamide, Tyrosine-protein kinase Mer | | Authors: | Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S. | | Deposit date: | 2020-11-06 | | Release date: | 2021-03-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
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7XIC
 | | S-ECD (Omicron) in complex with STS165 | | 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: | Li, Y.N, Shen, Y.P, Zhang, Y.Y, Yan, R.H. | | Deposit date: | 2022-04-12 | | Release date: | 2022-06-15 | | Last modified: | 2022-06-22 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structural and functional analysis of an inter-Spike bivalent neutralizing antibody against SARS-CoV-2 variants.
Iscience, 25, 2022
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7XID
 | | S-ECD (Omicron) in complex with PD of ACE2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2, ... | | Authors: | Li, Y.N, Shen, Y.P, Zhang, Y.Y, Yan, R.H. | | Deposit date: | 2022-04-12 | | Release date: | 2022-06-15 | | Last modified: | 2022-06-22 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structural and functional analysis of an inter-Spike bivalent neutralizing antibody against SARS-CoV-2 variants.
Iscience, 25, 2022
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7WMO
 | | A novel chemical derivative(92) of THRB agonist | | Descriptor: | 2-[[1-ethoxy-7-[4-(3-fluoranyl-5-methoxy-phenyl)carbonyl-2,6-dimethyl-phenoxy]-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid, Isoform Beta-2 of Thyroid hormone receptor beta, Nuclear receptor coactivator 2 | | Authors: | Yao, B.Q, Li, Y. | | Deposit date: | 2022-01-15 | | Release date: | 2022-05-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor beta Agonist.
J.Med.Chem., 65, 2022
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7WML
 | | A novel chemical derivative(85) of THRB agonist | | Descriptor: | 2-[[7-[4-(3,5-dimethylphenyl)carbonyl-2,6-dimethyl-phenoxy]-1-ethoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid, Isoform Beta-2 of Thyroid hormone receptor beta, Nuclear receptor coactivator 2 | | Authors: | Yao, B.Q, Li, Y. | | Deposit date: | 2022-01-15 | | Release date: | 2022-05-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor beta Agonist.
J.Med.Chem., 65, 2022
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7WMJ
 | | A novel chemical derivative(71) of THRB agonist | | Descriptor: | 2-[[7-[2,6-dimethyl-4-(phenylcarbonyl)phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid, Isoform Beta-2 of Thyroid hormone receptor beta, Nuclear receptor coactivator 2 | | Authors: | Yao, B.Q, Li, Y. | | Deposit date: | 2022-01-14 | | Release date: | 2022-05-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor beta Agonist.
J.Med.Chem., 65, 2022
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7WMH
 | | A novel chemical derivative(56) of THRB agonist | | Descriptor: | 2-[[1-methoxy-4-oxidanyl-7-(4-phenylphenoxy)isoquinolin-3-yl]carbonylamino]ethanoic acid, Isoform Beta-2 of Thyroid hormone receptor beta, Nuclear receptor coactivator 2 | | Authors: | Yao, B.Q, Li, Y. | | Deposit date: | 2022-01-14 | | Release date: | 2022-05-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor beta Agonist.
J.Med.Chem., 65, 2022
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7WMG
 | | A novel chemical derivative(52) of THRB agonist | | Descriptor: | 2-[[1-methoxy-4-oxidanyl-7-(4-phenoxyphenoxy)isoquinolin-3-yl]carbonylamino]ethanoic acid, Isoform Beta-2 of Thyroid hormone receptor beta, Nuclear receptor coactivator 2 | | Authors: | Yao, B.Q, Li, Y. | | Deposit date: | 2022-01-14 | | Release date: | 2022-05-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor beta Agonist.
J.Med.Chem., 65, 2022
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7WMN
 | | A novel chemical derivative(89) of THRB agonist | | Descriptor: | 2-[[7-[2,6-dimethyl-4-(3-methylphenyl)carbonyl-phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid, Isoform Beta-2 of Thyroid hormone receptor beta, Nuclear receptor coactivator 2 | | Authors: | Yao, B.Q, Li, Y. | | Deposit date: | 2022-01-15 | | Release date: | 2022-05-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor beta Agonist.
J.Med.Chem., 65, 2022
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7WLX
 | | A novel chemical derivative(53) of THRB agonist | | Descriptor: | 2-[[1-methoxy-4-oxidanyl-7-[4-(phenylmethyl)phenoxy]isoquinolin-3-yl]carbonylamino]ethanoic acid, Isoform Beta-2 of Thyroid hormone receptor beta, Nuclear receptor coactivator 2 | | Authors: | Yao, B.Q, Li, Y. | | Deposit date: | 2022-01-14 | | Release date: | 2022-05-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor beta Agonist.
J.Med.Chem., 65, 2022
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