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PDB: 417 件
7T4A
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BU of 7t4a by Molmil
Structure of SARS-CoV-2 3CL protease in complex with inhibitor 11c
分子名称: (1R,2S)-2-[(N-{[(7-cyano-7-azaspiro[3.5]nonan-2-yl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-[(N-{[(7-cyano-7-azaspiro[3.5]nonan-2-yl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ...
著者Lovell, S, Liu, L, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O.
登録日2021-12-09
公開日2021-12-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
7T3Y
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BU of 7t3y by Molmil
Structure of MERS 3CL protease in complex with inhibitor 8c
分子名称: (1R,2S)-1-hydroxy-2-{[N-({[7-(2-methylpropanoyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-{[N-({[7-(2-methylpropanoyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase
著者Lovell, S, Liu, L, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O.
登録日2021-12-09
公開日2021-12-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
7T3Z
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BU of 7t3z by Molmil
Structure of MERS 3CL protease in complex with inhibitor 9c
分子名称: (1R,2S)-2-{[N-({[(2r,4R)-7-acetyl-7-azaspiro[3.5]non-5-en-2-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[7-(phenylacetyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid, 3C-like proteinase
著者Lovell, S, Liu, L, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O.
登録日2021-12-09
公開日2021-12-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
7T46
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BU of 7t46 by Molmil
Structure of SARS-CoV-2 3CL protease in complex with inhibitor 8c
分子名称: (1R,2S)-1-hydroxy-2-{[N-({[7-(2-methylpropanoyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-{[N-({[7-(2-methylpropanoyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase
著者Lovell, S, Liu, L, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O.
登録日2021-12-09
公開日2021-12-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
7T48
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BU of 7t48 by Molmil
Structure of SARS-CoV-2 3CL protease in complex with inhibitor 9c
分子名称: (1R,2S)-2-{[N-({[(2r,4R)-7-acetyl-7-azaspiro[3.5]non-5-en-2-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[7-(phenylacetyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid, 3C-like proteinase, ...
著者Lovell, S, Liu, L, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O.
登録日2021-12-09
公開日2021-12-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
7SUD
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BU of 7sud by Molmil
CryoEM structure of DNA-PK complex VIII
分子名称: ADENOSINE-5'-TRIPHOSPHATE, DNA-dependent protein kinase catalytic subunit, MAGNESIUM ION, ...
著者Chen, X, Liu, L, Gellert, M, Yang, W.
登録日2021-11-16
公開日2022-01-12
最終更新日2022-01-19
実験手法ELECTRON MICROSCOPY (3.6 Å)
主引用文献Autophosphorylation transforms DNA-PK from protecting to processing DNA ends.
Mol.Cell, 82, 2022
7SU3
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BU of 7su3 by Molmil
CryoEM structure of DNA-PK complex VII
分子名称: ADENOSINE-5'-TRIPHOSPHATE, DNA (5'-D(*AP*AP*GP*CP*AP*GP*TP*AP*GP*AP*G)-3'), DNA (5'-D(*GP*CP*AP*TP*GP*CP*TP*CP*TP*AP*CP*TP*GP*CP*TP*TP*CP*GP*AP*TP*AP*TP*CP*G)-3'), ...
著者Chen, X, Liu, L, Gellert, M, Yang, W.
登録日2021-11-16
公開日2022-01-12
最終更新日2024-06-05
実験手法ELECTRON MICROSCOPY (3.3 Å)
主引用文献Autophosphorylation transforms DNA-PK from protecting to processing DNA ends.
Mol.Cell, 82, 2022
5FEJ
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BU of 5fej by Molmil
CopM in the Cu(I)-bound form
分子名称: COPPER (I) ION, CopM
著者Zhao, S, Wang, X, Liu, L.
登録日2015-12-17
公開日2016-09-07
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structural basis for copper/silver binding by the Synechocystis metallochaperone CopM.
Acta Crystallogr D Struct Biol, 72, 2016
5FFA
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BU of 5ffa by Molmil
CopM (with an N-terminal His-tag) in the apo form
分子名称: CopM
著者Zhao, S, Wang, X, Liu, L.
登録日2015-12-18
公開日2016-09-07
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.501 Å)
主引用文献Structural basis for copper/silver binding by the Synechocystis metallochaperone CopM.
Acta Crystallogr D Struct Biol, 72, 2016
7TQ7
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BU of 7tq7 by Molmil
Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 13c
分子名称: N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucinamide, Orf1a protein, TETRAETHYLENE GLYCOL
著者Lovell, S, Liu, L, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O.
登録日2022-01-26
公開日2022-02-09
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
7TQ6
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BU of 7tq6 by Molmil
Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 13d
分子名称: (1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid, (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid, 3C-like proteinase, ...
著者Lovell, S, Liu, L, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O.
登録日2022-01-26
公開日2022-02-09
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
7TQ5
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BU of 7tq5 by Molmil
Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 10d
分子名称: (1R,2S)-1-hydroxy-2-{[N-({[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-{[N-({[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ...
著者Lovell, S, Liu, L, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O.
登録日2022-01-26
公開日2022-02-09
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
5FFC
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BU of 5ffc by Molmil
CopM in the Cu(II)-bound form
分子名称: COPPER (II) ION, CopM, SULFATE ION
著者Zhao, S, Wang, X, Liu, L.
登録日2015-12-18
公開日2016-09-07
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.007 Å)
主引用文献Structural basis for copper/silver binding by the Synechocystis metallochaperone CopM.
Acta Crystallogr D Struct Biol, 72, 2016
5FFE
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BU of 5ffe by Molmil
CopM in the Ag-bound form (by soaking)
分子名称: CopM, SILVER ION
著者Zhao, S, Wang, X, Liu, L.
登録日2015-12-18
公開日2016-09-07
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.096 Å)
主引用文献Structural basis for copper/silver binding by the Synechocystis metallochaperone CopM.
Acta Crystallogr D Struct Biol, 72, 2016
5FFD
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BU of 5ffd by Molmil
CopM in the Ag-bound form (by co-crystallization)
分子名称: CopM, SILVER ION
著者Zhao, S, Wang, X, Liu, L.
登録日2015-12-18
公開日2016-09-07
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.451 Å)
主引用文献Structural basis for copper/silver binding by the Synechocystis metallochaperone CopM.
Acta Crystallogr D Struct Biol, 72, 2016
7UDW
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BU of 7udw by Molmil
Designed pentameric proton channel QQLL
分子名称: De novo designed pentameric proton channel QQLL
著者Kratochvil, H.T, Thomaston, J.L, Mravic, M, Nicoludis, J, Liu, L, DeGrado, W.F.
登録日2022-03-20
公開日2022-04-06
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Transient water wires mediate selective proton transport in designed channel proteins.
Nat.Chem., 15, 2023
7UDV
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BU of 7udv by Molmil
Designed pentameric proton channel LLQL
分子名称: De novo designed proton channel LLQL
著者Kratochvil, H.T, Thomaston, J.L, Liu, L, DeGrado, W.F.
登録日2022-03-20
公開日2022-04-06
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Transient water wires mediate selective proton transport in designed channel proteins.
Nat.Chem., 15, 2023
7UDZ
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BU of 7udz by Molmil
Designed pentameric proton channel LQLL
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, De novo designed pentameric proton channel LQLL
著者Kratochvil, H.T, Thomaston, J.L, Mravic, M, Nicoludis, J.M, Liu, L, DeGrado, W.F.
登録日2022-03-20
公開日2022-04-06
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.48 Å)
主引用文献Transient water wires mediate selective proton transport in designed channel proteins.
Nat.Chem., 15, 2023
7UDY
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BU of 7udy by Molmil
Designed pentameric channel QLLL
分子名称: (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, Designed channel QLLL
著者Kratochvil, H.T, Thomaston, J.L, Liu, L, DeGrado, W.F.
登録日2022-03-20
公開日2022-04-06
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Transient water wires mediate selective proton transport in designed channel proteins.
Nat.Chem., 15, 2023
7UDX
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BU of 7udx by Molmil
Designed pentameric proton channel QLQL
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, De novo designed pentameric proton channel QLQL
著者Kratochvil, H.T, Thomaston, J.L, Liu, L, DeGrado, W.F.
登録日2022-03-20
公開日2022-04-06
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.99 Å)
主引用文献Transient water wires mediate selective proton transport in designed channel proteins.
Nat.Chem., 15, 2023
5FFB
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BU of 5ffb by Molmil
CopM in the apo form
分子名称: CopM
著者Zhao, S, Wang, X, Liu, L.
登録日2015-12-18
公開日2016-09-07
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.702 Å)
主引用文献Structural basis for copper/silver binding by the Synechocystis metallochaperone CopM.
Acta Crystallogr D Struct Biol, 72, 2016
5FW5
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BU of 5fw5 by Molmil
Crystal structure of human G3BP1 in complex with Semliki Forest Virus nsP3-25 comprising two FGDF motives
分子名称: ACETATE ION, GLYCEROL, NON-STRUCTURAL PROTEIN 3, ...
著者Schulte, T, Liu, L, Panas, M.D, Thaa, B, Goette, B, Achour, A, McInerney, G.M.
登録日2016-02-12
公開日2016-07-20
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.92 Å)
主引用文献Combined structural, biochemical and cellular evidence demonstrates that both FGDF motifs in alphavirus nsP3 are required for efficient replication.
Open Biol, 6, 2016
7DTW
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BU of 7dtw by Molmil
Human Calcium-Sensing Receptor in the inactive close-close conformation
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, Extracellular calcium-sensing receptor
著者Ling, S.L, Tian, C.L, Shi, P, Liu, S.L, Meng, X.Y, Liu, L, Sun, D.M, Shi, C.W.
登録日2021-01-06
公開日2021-03-10
最終更新日2021-04-14
実験手法ELECTRON MICROSCOPY (4.5 Å)
主引用文献Structural mechanism of cooperative activation of the human calcium-sensing receptor by Ca 2+ ions and L-tryptophan.
Cell Res., 31, 2021
7DTU
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BU of 7dtu by Molmil
Human Calcium-Sensing Receptor bound with L-Trp
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, Extracellular calcium-sensing receptor, ...
著者Ling, S.L, Tian, C.L, Shi, P, Liu, S.L, Meng, X.Y, Liu, L, Sun, D.M, Shi, C.W.
登録日2021-01-06
公開日2021-03-10
最終更新日2021-04-14
実験手法ELECTRON MICROSCOPY (4.4 Å)
主引用文献Structural mechanism of cooperative activation of the human calcium-sensing receptor by Ca 2+ ions and L-tryptophan.
Cell Res., 31, 2021
7DTT
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BU of 7dtt by Molmil
Human Calcium-Sensing Receptor bound with calcium ions
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, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Ling, S.L, Tian, C.L, Shi, P, Liu, S.L, Meng, X.Y, Sun, D.M, Liu, L, Shi, C.W.
登録日2021-01-06
公開日2021-03-10
最終更新日2021-04-14
実験手法ELECTRON MICROSCOPY (3.8 Å)
主引用文献Structural mechanism of cooperative activation of the human calcium-sensing receptor by Ca 2+ ions and L-tryptophan.
Cell Res., 31, 2021

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