5ZZK
 
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4JIA
 | | JAK2 kinase (JH1 domain) in complex with compound 9 | | Descriptor: | 5-(4-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl][1,2,4]triazolo[1,5-a]pyridin-2-amine, GLYCEROL, Tyrosine-protein kinase JAK2 | | Authors: | Eigenbrot, C, Ultsch, M. | | Deposit date: | 2013-03-05 | | Release date: | 2013-08-07 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | 2-Amino-[1,2,4]triazolo[1,5-a]pyridines as JAK2 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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4MWI
 | | Crystal structure of the human MLKL pseudokinase domain | | Descriptor: | (2S)-1-[3-{[(2R)-2-hydroxypropyl]oxy}-2,2-bis({[(2R)-2-hydroxypropyl]oxy}methyl)propoxy]propan-2-ol, GLYCEROL, Mixed lineage kinase domain-like protein | | Authors: | Czabotar, P.E, Murphy, J.M. | | Deposit date: | 2013-09-25 | | Release date: | 2013-12-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Insights into the evolution of divergent nucleotide-binding mechanisms among pseudokinases revealed by crystal structures of human and mouse MLKL.
Biochem.J., 457, 2014
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4IVC
 | | JAK1 kinase (JH1 domain) in complex with the inhibitor (TRANS-4-{2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(6H)-YL}CYCLOHEXYL)ACETONITRILE | | Descriptor: | (trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)acetonitrile, Tyrosine-protein kinase JAK1 | | Authors: | Eigenbrot, C, Shia, S. | | Deposit date: | 2013-01-22 | | Release date: | 2013-05-22 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2.
J.Med.Chem., 56, 2013
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1BHG
 | | HUMAN BETA-GLUCURONIDASE AT 2.6 A RESOLUTION | | Descriptor: | BETA-GLUCURONIDASE, alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-2)-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: | Jain, S, Drendel, W.B. | | Deposit date: | 1996-03-04 | | Release date: | 1997-09-17 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Structure of human beta-glucuronidase reveals candidate lysosomal targeting and active-site motifs.
Nat.Struct.Biol., 3, 1996
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7LMI
 | | SARS-CoV-1 3CLPro in complex with N-(4-(1H-pyrazol-4-yl)phenyl)-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide | | Descriptor: | 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-pyrazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide, 3C-like proteinase, GLYCEROL | | Authors: | Arya, T, Goins, C.M, Macdonald, J.D, Stauffer, S.R. | | Deposit date: | 2021-02-05 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.707 Å) | | Cite: | Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ).
J.Med.Chem., 65, 2022
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7LMD
 | | SARS-CoV-2 3CLPro in complex with 2-(benzotriazol-1-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]-N-(3-thienylmethyl)acetamide | | Descriptor: | 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-pyrazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide, 3C-like proteinase | | Authors: | Goins, C.M, Arya, T, Macdonald, J.D, Stauffer, S.R. | | Deposit date: | 2021-02-05 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ).
J.Med.Chem., 65, 2022
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7LME
 | | SARS-CoV-2 3CLPro in complex with N-[4-[[2-(benzotriazol-1-yl)acetyl]-(3-thienylmethyl)amino]phenyl]cyclopropanecarboxamide | | Descriptor: | 3C-like proteinase, ~{N}-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide | | Authors: | Goins, C.M, Arya, T, Macdonald, J.D, Stauffer, S.R. | | Deposit date: | 2021-02-05 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ).
J.Med.Chem., 65, 2022
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7LMH
 | | SARS-CoV-1 3CLPro in complex with 2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(4-(pyridin-3-yl)phenyl)-N-(thiophen-3-ylmethyl)acetamide | | Descriptor: | 2-(benzotriazol-1-yl)-~{N}-(4-pyridin-3-ylphenyl)-~{N}-(thiophen-3-ylmethyl)ethanamide, 3C-like proteinase, GLYCEROL | | Authors: | Arya, T, Goins, C.M, Macdonald, J.D, Stauffer, S.R. | | Deposit date: | 2021-02-05 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ).
J.Med.Chem., 65, 2022
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7LMJ
 | | SARS-CoV-1 3CLPro in complex with 2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)-N-(4-(2-oxo-1,2-dihydropyridin-3-yl)phenyl)acetamide | | Descriptor: | 2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(2-oxidanylidene-1~{H}-pyridin-3-yl)phenyl]ethanamide, 3C-like proteinase, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Arya, T, Goins, C.M, Macdonald, J.D, Stauffer, S.R. | | Deposit date: | 2021-02-05 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.686 Å) | | Cite: | Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ).
J.Med.Chem., 65, 2022
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7LMF
 | | SARS-CoV-2 3CLPro in complex with 2-(benzotriazol-1-yl)-N-[4-(1H-imidazol-4-yl)phenyl]-N-(3-thienylmethyl)acetamide | | Descriptor: | 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-imidazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide, 3C-like proteinase | | Authors: | Goins, C.M, Arya, T, Macdonald, J.D, Stauffer, S.R. | | Deposit date: | 2021-02-05 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ).
J.Med.Chem., 65, 2022
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7M6B
 | | The Crystal Structure of Mcbe1 | | Descriptor: | 1,2-ETHANEDIOL, S-ADENOSYL-L-HOMOCYSTEINE, S-ADENOSYLMETHIONINE, ... | | Authors: | Alahuhta, P.M, Lunin, V.V. | | Deposit date: | 2021-03-25 | | Release date: | 2021-04-14 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Target highlights in CASP14: Analysis of models by structure providers.
Proteins, 89, 2021
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7MZF
 | | SARS-CoV-2 receptor binding domain bound to Fab PDI 37 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, GLYCEROL, ... | | Authors: | Pymm, P, Chan, L.J, Dietrich, M.H, Tan, L.L, Tham, W.H. | | Deposit date: | 2021-05-24 | | Release date: | 2021-10-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.493 Å) | | Cite: | Landscape of human antibody recognition of the SARS-CoV-2 receptor binding domain.
Cell Rep, 37, 2021
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7MZL
 | | SARS-CoV-2 receptor binding domain bound to Fab PDI 210 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, PDI 210 heavy chain, PDI 210 light chain, ... | | Authors: | Pymm, P, Chan, L.J, Dietrich, M.H, Tan, L.L, Tham, W.H. | | Deposit date: | 2021-05-24 | | Release date: | 2021-10-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | Landscape of human antibody recognition of the SARS-CoV-2 receptor binding domain.
Cell Rep, 37, 2021
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7MZG
 | | SARS-CoV-2 receptor binding domain bound to Fab PDI 42 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, PDI 42 heavy chain, ... | | Authors: | Pymm, P, Chan, L.J, Dietrich, M.H, Tan, L.L, Tham, W.H. | | Deposit date: | 2021-05-24 | | Release date: | 2021-10-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Landscape of human antibody recognition of the SARS-CoV-2 receptor binding domain.
Cell Rep, 37, 2021
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7MZK
 | | SARS-CoV-2 receptor binding domain bound to Fab WCSL 129 and Fab PDI 96 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CITRIC ACID, ... | | Authors: | Pymm, P, Dietrich, M.H, Tan, L.L, Chan, L.J, Tham, W.H. | | Deposit date: | 2021-05-24 | | Release date: | 2021-10-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Landscape of human antibody recognition of the SARS-CoV-2 receptor binding domain.
Cell Rep, 37, 2021
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7MZM
 | | SARS-CoV-2 receptor binding domain bound to Fab PDI 215 | | Descriptor: | ISOPROPYL ALCOHOL, PDI 215 heavy chain, PDI 215 light chain, ... | | Authors: | Pymm, P, Dietrich, M.H, Tan, L.L, Chan, L.J, Tham, W.H. | | Deposit date: | 2021-05-24 | | Release date: | 2021-10-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Landscape of human antibody recognition of the SARS-CoV-2 receptor binding domain.
Cell Rep, 37, 2021
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7MZI
 | | SARS-CoV-2 receptor binding domain bound to Fab WCSL 129 | | Descriptor: | GLYCEROL, Spike protein S1, TETRAETHYLENE GLYCOL, ... | | Authors: | Pymm, P, Tan, L.L, Dietrich, M.H, Chan, L.J, Tham, W.H. | | Deposit date: | 2021-05-24 | | Release date: | 2021-10-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Landscape of human antibody recognition of the SARS-CoV-2 receptor binding domain.
Cell Rep, 37, 2021
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7MZN
 | | SARS-CoV-2 receptor binding domain bound to Fab PDI 231 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, PDI 231 heavy chain, PDI 231 light chain, ... | | Authors: | Pymm, P, Tan, L.L, Dietrich, M.H, Chan, L.J, Tham, W.H. | | Deposit date: | 2021-05-24 | | Release date: | 2021-10-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Landscape of human antibody recognition of the SARS-CoV-2 receptor binding domain.
Cell Rep, 37, 2021
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7MZH
 | | SARS-CoV-2 receptor binding domain bound to Fab WCSL 119 | | Descriptor: | Spike protein S1, WCSL 119 heavy chain, WCSL 119 light chain, ... | | Authors: | Pymm, P, Tan, L.L, Dietrich, M.H, Chan, L.J, Tham, W.H. | | Deposit date: | 2021-05-24 | | Release date: | 2021-10-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Landscape of human antibody recognition of the SARS-CoV-2 receptor binding domain.
Cell Rep, 37, 2021
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7MZJ
 | | SARS-CoV-2 receptor binding domain bound to Fab WCSL 129 and Fab PDI 93 | | Descriptor: | GLYCEROL, PDI 93 heavy chain, PDI 93 light chain, ... | | Authors: | Pymm, P, Dietrich, M.H, Tan, L.L, Chan, L.J, Tham, W.H. | | Deposit date: | 2021-05-24 | | Release date: | 2021-10-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Landscape of human antibody recognition of the SARS-CoV-2 receptor binding domain.
Cell Rep, 37, 2021
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7OC9
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7LMG
 | | SARS-CoV-1 3CLPro in complex with N-(4-(1H-imidazol-4-yl)phenyl)-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide | | Descriptor: | 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-imidazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide, 3C-like proteinase, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Arya, T, Goins, C.M, Macdonald, J.D, Stauffer, S.R. | | Deposit date: | 2021-02-05 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ).
J.Med.Chem., 65, 2022
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7LGS
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4Q20
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