4P69
 
 | | Acek (D477A) ICDH complex | | Descriptor: | ADENOSINE MONOPHOSPHATE, ADENOSINE-5'-DIPHOSPHATE, Isocitrate dehydrogenase [NADP], ... | | Authors: | Jimin, Z, Nan, W, Shu, W, Zongchao, J. | | Deposit date: | 2014-03-22 | | Release date: | 2014-10-08 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | The phosphatase mechanism of bifunctional kinase/phosphatase AceK.
Chem. Commun. (Camb.), 50, 2014
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3DMS
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2LK4
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2JX0
 | | The paxillin-binding domain (PBD) of G Protein Coupled Receptor (GPCR)-kinase (GRK) interacting protein 1 (GIT1) | | Descriptor: | ARF GTPase-activating protein GIT1 | | Authors: | Zhang, Z, Guibao, C.D, Simmerman, J.A, Zheng, J. | | Deposit date: | 2007-11-01 | | Release date: | 2008-04-29 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | GIT1 paxillin-binding domain is a four-helix bundle, and it binds to both paxillin LD2 and LD4 motifs.
J.Biol.Chem., 283, 2008
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3UX9
 | | Structural insights into a human anti-IFN antibody exerting therapeutic potential for systemic lupus erythematosus | | Descriptor: | Interferon alpha-1/13, ScFv antibody | | Authors: | Ouyang, S, Zhao, L.X, Liang, W, Shaw, N, Liu, Z.-J, Liang, M.-F. | | Deposit date: | 2011-12-04 | | Release date: | 2012-02-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural insights into a human anti-IFN antibody exerting therapeutic potential for systemic lupus erythematosus
J.Mol.Med., 2012
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1EFN
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4RAY
 | | Crystal structure of Magnetospirillum gryphiswaldense MSR-1 Apo-Fur | | Descriptor: | CITRATE ANION, DNA-binding transcriptional dual regulator of siderophore biosynthesis and transport(Fur family), SULFATE ION | | Authors: | Deng, Z, Liu, Z, Chen, Z. | | Deposit date: | 2014-09-12 | | Release date: | 2015-07-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Mechanistic insights into metal ion activation and operator recognition by the ferric uptake regulator.
Nat Commun, 6
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4RAZ
 | | Crystal structure of Magnetospirillum gryphiswaldense MSR-1 holo-Fur | | Descriptor: | 1,2-ETHANEDIOL, DNA-binding transcriptional dual regulator of siderophore biosynthesis and transport(Fur family), MANGANESE (II) ION | | Authors: | Deng, Z, Wang, Q, Chen, Z. | | Deposit date: | 2014-09-12 | | Release date: | 2015-07-15 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Mechanistic insights into metal ion activation and operator recognition by the ferric uptake regulator.
Nat Commun, 6
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4RB3
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4RB0
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4RB2
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4RB1
 | | Crystal structure of Magnetospirillum gryphiswaldense MSR-1 Fur-Mn2+-E. coli Fur box | | Descriptor: | DNA (5'-D(*CP*GP*CP*GP*AP*TP*AP*AP*TP*GP*AP*TP*AP*AP*TP*CP*AP*TP*TP*AP*TP*CP*CP*GP*C)-3'), DNA-binding transcriptional dual regulator of siderophore biosynthesis and transport(Fur family), MANGANESE (II) ION | | Authors: | Deng, Z, Chen, Z. | | Deposit date: | 2014-09-12 | | Release date: | 2015-07-15 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Mechanistic insights into metal ion activation and operator recognition by the ferric uptake regulator.
Nat Commun, 6
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6JXR
 | | Structure of human T cell receptor-CD3 complex | | Descriptor: | T cell receptor alpha variable 12-3,Possible J 11 gene segment,T cell receptor alpha constant, T cell receptor beta variable 6-5,M1-specific T cell receptor beta chain,T cell receptor beta constant 2, T-cell surface glycoprotein CD3 delta chain, ... | | Authors: | Dong, D, Zheng, L, Lin, J, Zhu, Y, Li, N, Zhang, B, Xie, S, Zheng, J, Wang, Y, Gao, N, Huang, Z. | | Deposit date: | 2019-04-24 | | Release date: | 2019-09-11 | | Last modified: | 2020-09-16 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Structural basis of assembly of the human T cell receptor-CD3 complex.
Nature, 573, 2019
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4OVA
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6BHJ
 | | Structure of HIV-1 Reverse Transcriptase Bound to a 38-mer Hairpin Template-Primer RNA-DNA Aptamer | | Descriptor: | 38-MER RNA-DNA Aptamer, GLYCEROL, HIV-1 REVERSE TRANSCRIPTASE P51 subunit, ... | | Authors: | Ruiz, F.X, Miller, M.T, Tuske, S, Das, K, Arnold, E. | | Deposit date: | 2017-10-30 | | Release date: | 2018-10-31 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Integrative Structural Biology Studies of HIV-1 Reverse Transcriptase Binding to a High-Affinity DNA Aptamer
Curr Res Struct Biol, 2020
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7K0G
 | | 1.85 A resolution structure of SARS-CoV 3CL protease in complex with deuterated GC376 | | Descriptor: | (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, Replicase polyprotein 1a | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Nguyen, H.N, Kim, Y, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-09-04 | | Release date: | 2021-07-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Postinfection treatment with a protease inhibitor increases survival of mice with a fatal SARS-CoV-2 infection.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7K0E
 | | 1.90 A resolution structure of SARS-CoV-2 3CL protease in complex with deuterated GC376 | | Descriptor: | (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, TETRAETHYLENE GLYCOL | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Nguyen, H.N, Kim, Y, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-09-04 | | Release date: | 2021-07-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Postinfection treatment with a protease inhibitor increases survival of mice with a fatal SARS-CoV-2 infection.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7K0H
 | | 1.70 A resolution structure of SARS-CoV 3CL protease in complex with a deuterated GC376 alpha-ketoamide analog (compound 5) | | Descriptor: | CHLORIDE ION, N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-N~2~-[(benzyloxy)carbonyl]-L-leucinamide, Replicase polyprotein 1a, ... | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Nguyen, H.N, Kim, Y, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-09-04 | | Release date: | 2021-07-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Postinfection treatment with a protease inhibitor increases survival of mice with a fatal SARS-CoV-2 infection.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7K0F
 | | 1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with a deuterated GC376 alpha-ketoamide analog (compound 5) | | Descriptor: | 3C-like proteinase, N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-N~2~-[(benzyloxy)carbonyl]-L-leucinamide, TETRAETHYLENE GLYCOL | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Nguyen, H.N, Kim, Y, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-09-04 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Postinfection treatment with a protease inhibitor increases survival of mice with a fatal SARS-CoV-2 infection.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LKX
 | | 1.60 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3e | | Descriptor: | (1R,2S)-2-((S)-2-(((((1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-(((((1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ... | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Nguyen, H.N, Baird, M.A, Kim, Y, Shadipeni, N, Chang, K.O, Groutas, W.C. | | Deposit date: | 2021-02-02 | | Release date: | 2021-02-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease.
J.Med.Chem., 64, 2021
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7LKV
 | | 1.55 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3c | | Descriptor: | (1R,2S)-2-((S)-2-(((((1R,3R,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-(((((1R,3R,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 1,2-ETHANEDIOL, ... | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Nguyen, H.N, Baird, M.A, Kim, Y, Shadipeni, N, Chang, K.O, Groutas, W.C. | | Deposit date: | 2021-02-02 | | Release date: | 2021-02-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease.
J.Med.Chem., 64, 2021
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7LKS
 | | 1.70 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 2f | | Descriptor: | (1R,2S)-2-((S)-2-(((((1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-(((((1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ... | | Authors: | Kashipathy, M.M, Lovell, S, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Nguyen, H.N, Baird, M.A, Kim, Y, Shadipeni, N, Chang, K.O, Groutas, W.C. | | Deposit date: | 2021-02-02 | | Release date: | 2021-02-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease.
J.Med.Chem., 64, 2021
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7LKU
 | | 1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3b (deuterated analog of inhibitor 2a) | | Descriptor: | (1R,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1R,2S)-2-((S)-2-(((((1R,3s,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, ... | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Nguyen, H.N, Baird, M.A, Kim, Y, Shadipeni, N, Chang, K.O, Groutas, W.C. | | Deposit date: | 2021-02-02 | | Release date: | 2021-02-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease.
J.Med.Chem., 64, 2021
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7LKT
 | | 1.50 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 2k | | Descriptor: | (1R,2S)-2-((S)-2-(((adamantan-1-ylmethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-(((adamantan-1-ylmethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ... | | Authors: | Kashipathy, M.M, Lovell, S, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Nguyen, H.N, Baird, M.A, Kim, Y, Shadipeni, N, Chang, K.O, Groutas, W.C. | | Deposit date: | 2021-02-02 | | Release date: | 2021-02-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease.
J.Med.Chem., 64, 2021
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7LKR
 | | 1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 2a | | Descriptor: | (1R,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1R,2S)-2-((S)-2-(((((1R,3s,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, ... | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Nguyen, H.N, Baird, M.A, Kim, Y, Shadipeni, N, Chang, K.O, Groutas, W.C. | | Deposit date: | 2021-02-02 | | Release date: | 2021-02-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease.
J.Med.Chem., 64, 2021
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