4RB2
 
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2LK4
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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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1EFN
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5WQT
 | | Structure of a protein involved in pyroptosis | | Descriptor: | CITRIC ACID, GLYCEROL, Gasdermin-D | | Authors: | Kuang, S, Li, J. | | Deposit date: | 2016-11-28 | | Release date: | 2017-10-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Structure insight of GSDMD reveals the basis of GSDMD autoinhibition in cell pyroptosis.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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6CDS
 | | Human neurofibromin 2/merlin/schwannomin residues 1-339 in complex with PIP2 | | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, Merlin, ... | | Authors: | Chinthalapudi, K, Sharff, A.J, Bricogne, G, Izard, T. | | Deposit date: | 2018-02-09 | | Release date: | 2018-07-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Lipid binding promotes the open conformation and tumor-suppressive activity of neurofibromin 2.
Nat Commun, 9, 2018
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4OVA
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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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4I18
 | | Crystal structure of human prolactin receptor complexed with Fab fragment | | Descriptor: | ACETATE ION, CALCIUM ION, GLYCEROL, ... | | Authors: | Duguid, E.M, Mukherjee, S, Kouadio, J.L. | | Deposit date: | 2012-11-20 | | Release date: | 2013-11-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.238 Å) | | Cite: | Engineering synthetic antibody binders for allosteric inhibition of prolactin receptor signaling.
Cell Commun Signal, 13, 2015
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7F0S
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5X0R
 | | Crystal Structure of PXR LBD Complexed with SJB7 | | Descriptor: | 4-[(4-tert-butylphenyl)sulfonyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole, Nuclear receptor coactivator 1, Nuclear receptor subfamily 1 group I member 2 | | Authors: | Lv, L, Lin, W, Chai, S.C, Zhang, Q, Chen, T. | | Deposit date: | 2017-01-23 | | Release date: | 2017-10-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.665 Å) | | Cite: | SPA70 is a potent antagonist of human pregnane X receptor.
Nat Commun, 8, 2017
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7ST4
 | | Calcium-saturated jGCaMP8.410.80 | | Descriptor: | CALCIUM ION, GLYCEROL, L(+)-TARTARIC ACID, ... | | Authors: | Zhang, Y, Looger, L.L. | | Deposit date: | 2021-11-11 | | Release date: | 2022-11-16 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Fast and sensitive GCaMP calcium indicators for imaging neural populations
Nature, 615, 2023
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7SQB
 | | PPAR gamma LBD bound to Inverse Agonist SR10221 | | Descriptor: | (2S)-2-{5-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}propanoic acid, Peroxisome proliferator-activated receptor gamma | | Authors: | Frkic, R.L, Pederick, J.L, Bruning, J.B. | | Deposit date: | 2021-11-05 | | Release date: | 2023-05-10 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | PPAR gamma Corepression Involves Alternate Ligand Conformation and Inflation of H12 Ensembles.
Acs Chem.Biol., 18, 2023
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7SQA
 | | PPAR gamma LBD bound to SR10221 and SMRT corepressor motif | | Descriptor: | (2S)-2-{5-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}propanoic acid, Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma | | Authors: | Frkic, R.L, Pederick, J.L, Bruning, J.B. | | Deposit date: | 2021-11-05 | | Release date: | 2023-05-10 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.499 Å) | | Cite: | PPAR gamma Corepression Involves Alternate Ligand Conformation and Inflation of H12 Ensembles.
Acs Chem.Biol., 18, 2023
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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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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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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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7LKW
 | | 1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3d (deuterated analog of inhibitor 3c) | | Descriptor: | (1R,2S)-2-((S)-2-(((((1R,3S,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,3S,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, 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 (1.7 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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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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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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7M02
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 17c | | Descriptor: | (1R,2S)-2-((S)-2-((((2-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((2-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ... | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-03-10 | | Release date: | 2021-03-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
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7LZV
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 19b | | Descriptor: | (1R,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)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, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-03-10 | | Release date: | 2021-03-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
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7M00
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 13c | | Descriptor: | (1R,2S)-2-((S)-2-((((2-(4,4-difluorocyclohexyl)propan-2-yl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((2-(4,4-difluorocyclohexyl)propan-2-yl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid, 3C-like proteinase | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-03-10 | | Release date: | 2021-03-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
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7LZW
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 20b (deuterated analog of 19b) | | Descriptor: | (1R,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)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, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-03-10 | | Release date: | 2021-03-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
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