8DLB
 
 | | Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound Z2799209083 | | Descriptor: | 1-[(5S)-5-(3,4-dimethoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one, 3C-like proteinase | | Authors: | Kovalevsky, A.Y, Coates, L, Kneller, D.W. | | Deposit date: | 2022-07-07 | | Release date: | 2023-05-17 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2.
J.Chem.Inf.Model., 63, 2023
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8DMD
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8DL9
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7PT0
 | | SCO3201 with putative ligand | | Descriptor: | SPERMIDINE, TetR family transcriptional regulator | | Authors: | Werten, S, Palm, G.J, Hinrichs, W. | | Deposit date: | 2021-09-25 | | Release date: | 2021-10-20 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Crystal structures of free and ligand-bound forms of the TetR/AcrR-like regulator SCO3201 from Streptomyces coelicolor suggest a novel allosteric mechanism.
Febs J., 290, 2023
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7ULA
 | | Structure of the Pseudomonas putida AlgKX modification and secretion complex | | Descriptor: | Alginate biosynthesis protein AlgK, Alginate biosynthesis protein AlgX, CHLORIDE ION, ... | | Authors: | Gheorghita, A.A, Li, E.Y, Pfoh, R, Howell, P.L. | | Deposit date: | 2022-04-04 | | Release date: | 2022-12-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Structure of the AlgKX modification and secretion complex required for alginate production and biofilm attachment in Pseudomonas aeruginosa.
Nat Commun, 13, 2022
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8EUA
 | | Structure of SARS-CoV2 PLpro bound to a covalent inhibitor | | Descriptor: | Papain-like protease nsp3, SULFATE ION, ZINC ION, ... | | Authors: | Mathews, I.I, Pokhrel, S, Wakatsuki, S. | | Deposit date: | 2022-10-18 | | Release date: | 2023-04-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Potent and selective covalent inhibition of the papain-like protease from SARS-CoV-2.
Nat Commun, 14, 2023
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7N8C
 | | Joint X-ray/neutron structure of SARS-CoV-2 main protease (Mpro) in complex with Mcule5948770040 | | Descriptor: | 3C-like proteinase, 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]carbonyl-1~{H}-pyrimidine-2,4-dione | | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | | Deposit date: | 2021-06-14 | | Release date: | 2021-06-23 | | Last modified: | 2023-10-25 | | Method: | NEUTRON DIFFRACTION (2.2 Å), X-RAY DIFFRACTION | | Cite: | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
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7N89
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3V6G
 | | Crystal Structure of Transcriptional Regulator | | Descriptor: | PROBABLE TRANSCRIPTIONAL REGULATORY PROTEIN (PROBABLY DEOR-FAMILY) | | Authors: | Do, S.V, Bolla, J.R, Chen, X, Yu, E.W. | | Deposit date: | 2011-12-19 | | Release date: | 2012-08-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.821 Å) | | Cite: | Structural and functional analysis of the transcriptional regulator Rv3066 of Mycobacterium tuberculosis.
Nucleic Acids Res., 40, 2012
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3V78
 | | Crystal Structure of Transcriptional Regulator | | Descriptor: | ETHIDIUM, PROBABLE TRANSCRIPTIONAL REGULATORY PROTEIN (PROBABLY DEOR-FAMILY) | | Authors: | Do, S.V, Bolla, J.R, Chen, X, Yu, E.W. | | Deposit date: | 2011-12-20 | | Release date: | 2012-12-26 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.299 Å) | | Cite: | Structural and functional analysis of the transcriptional regulator Rv3066 of Mycobacterium tuberculosis.
Nucleic Acids Res., 40, 2012
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3Q96
 | | B-Raf kinase domain in complex with a tetrahydronaphthalene inhibitor | | Descriptor: | (2S)-N-[3-(2-aminopropan-2-yl)-5-(trifluoromethyl)phenyl]-7-[(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide, Serine/threonine-protein kinase B-raf | | Authors: | Sintchak, M.D, Aertgeerts, K, Yano, J. | | Deposit date: | 2011-01-07 | | Release date: | 2011-03-23 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Design and optimization of potent and orally bioavailable tetrahydronaphthalene raf inhibitors.
J.Med.Chem., 54, 2011
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8GJK
 | | Multi-drug efflux pump RE-CmeB bound with ampicillin | | Descriptor: | (2R,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, Efflux pump membrane transporter | | Authors: | Zhang, Z. | | Deposit date: | 2023-03-16 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-04 | | Method: | ELECTRON MICROSCOPY (3.16 Å) | | Cite: | Cryo-Electron Microscopy Structures of a Campylobacter Multidrug Efflux Pump Reveal a Novel Mechanism of Drug Recognition and Resistance.
Microbiol Spectr, 11, 2023
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8GK4
 | | Multi-drug efflux pump RE-CmeB bound with Chloramphenicol | | Descriptor: | CHLORAMPHENICOL, Efflux pump membrane transporter | | Authors: | Zhang, Z. | | Deposit date: | 2023-03-17 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-04 | | Method: | ELECTRON MICROSCOPY (3.12 Å) | | Cite: | Cryo-Electron Microscopy Structures of a Campylobacter Multidrug Efflux Pump Reveal a Novel Mechanism of Drug Recognition and Resistance.
Microbiol Spectr, 11, 2023
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8GK0
 | | Multi-drug efflux pump RE-CmeB bound with Erythromycin | | Descriptor: | ERYTHROMYCIN A, Efflux pump membrane transporter | | Authors: | Zhang, Z. | | Deposit date: | 2023-03-16 | | Release date: | 2023-06-07 | | Last modified: | 2023-10-04 | | Method: | ELECTRON MICROSCOPY (3.44 Å) | | Cite: | Cryo-Electron Microscopy Structures of a Campylobacter Multidrug Efflux Pump Reveal a Novel Mechanism of Drug Recognition and Resistance.
Microbiol Spectr, 11, 2023
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3LZB
 | | EGFR kinase domain complexed with an imidazo[2,1-b]thiazole inhibitor | | Descriptor: | Epidermal growth factor receptor, N-[3-(5-{2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl}imidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-2-phenylacetamide | | Authors: | Swinger, K.K. | | Deposit date: | 2010-03-01 | | Release date: | 2011-03-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Imidazo[2,1-b]thiazoles: multitargeted inhibitors of both the insulin-like growth factor receptor and members of the epidermal growth factor family of receptor tyrosine kinases.
Bioorg.Med.Chem.Lett., 20, 2010
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3MVR
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6K9R
 | | Crystal Structure Analysis of Endo-beta-1,4-xylanase II Complexed with Xylotriose | | Descriptor: | Endo-1,4-beta-xylanase 2, IODIDE ION, beta-D-xylopyranose-(1-4)-beta-D-xylopyranose-(1-4)-beta-D-xylopyranose | | Authors: | Li, C, Wan, Q. | | Deposit date: | 2019-06-17 | | Release date: | 2020-07-08 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Studying the Role of a Single Mutation of a Family 11 Glycoside Hydrolase Using High-Resolution X-ray Crystallography.
Protein J., 39, 2020
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8GJL
 | | multi-drug efflux pump RE-CmeB bound with Ciprofloxacin | | Descriptor: | 1-CYCLOPROPYL-6-FLUORO-4-OXO-7-PIPERAZIN-1-YL-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID, Efflux pump membrane transporter | | Authors: | Zhang, Z. | | Deposit date: | 2023-03-16 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-04 | | Method: | ELECTRON MICROSCOPY (3.44 Å) | | Cite: | Cryo-Electron Microscopy Structures of a Campylobacter Multidrug Efflux Pump Reveal a Novel Mechanism of Drug Recognition and Resistance.
Microbiol Spectr, 11, 2023
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8GJJ
 | | Multi-drug efflux pump RE-CmeB Apo form | | Descriptor: | Efflux pump membrane transporter | | Authors: | Zhang, Z. | | Deposit date: | 2023-03-15 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-04 | | Method: | ELECTRON MICROSCOPY (3.08 Å) | | Cite: | Cryo-Electron Microscopy Structures of a Campylobacter Multidrug Efflux Pump Reveal a Novel Mechanism of Drug Recognition and Resistance.
Microbiol Spectr, 11, 2023
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6K9O
 | | Crystal Structure Analysis of Protein | | Descriptor: | Endo-1,4-beta-xylanase 2, GLYCEROL, IODIDE ION | | Authors: | Li, C, Wan, Q. | | Deposit date: | 2019-06-17 | | Release date: | 2020-06-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.06 Å) | | Cite: | Studying the Role of a Single Mutation of a Family 11 Glycoside Hydrolase Using High-Resolution X-ray Crystallography.
Protein J., 39, 2020
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4R91
 | | BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((1S,3R)-3-(cyclopentylamino)cyclohexyl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium | | Descriptor: | (2E,5R)-5-(2-cyclohexylethyl)-5-{[(1S,3R)-3-(cyclopentylamino)cyclohexyl]methyl}-2-imino-3-methylimidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Orth, P, Caldwell, J.P, Strickland, C. | | Deposit date: | 2014-09-03 | | Release date: | 2014-11-05 | | Last modified: | 2014-12-17 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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4R95
 | | BACE-1 in complex with 2-(((1R,3S)-3-(((R)-4-(2-cyclohexylethyl)-2-iminio-1-methyl-5-oxoimidazolidin-4-yl)methyl)cyclohexyl)amino)quinolin-1-ium | | Descriptor: | (2E,5R)-5-(2-cyclohexylethyl)-2-imino-3-methyl-5-{[(1S,3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl}imidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Orth, P, Strickland, C, Caldwell, J.P. | | Deposit date: | 2014-09-03 | | Release date: | 2014-11-05 | | Last modified: | 2014-12-17 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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4R92
 | | BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((1S,3R)-3-(isonicotinamido)cyclohexyl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium | | Descriptor: | Beta-secretase 1, L(+)-TARTARIC ACID, N-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]pyridine-4-carboxamide | | Authors: | Orth, P, Strickland, C, Caldwell, J.P. | | Deposit date: | 2014-09-03 | | Release date: | 2014-11-05 | | Last modified: | 2014-12-17 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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4R8Y
 | | BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((R)-1-(2-cyclopentylacetyl)pyrrolidin-3-yl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium | | Descriptor: | (2E,5R)-5-(2-cyclohexylethyl)-5-{[(3R)-1-(cyclopentylacetyl)pyrrolidin-3-yl]methyl}-2-imino-3-methylimidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Orth, P, Caldwell, J.P, Strickland, C. | | Deposit date: | 2014-09-03 | | Release date: | 2014-11-05 | | Last modified: | 2014-12-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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4R93
 | | BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-1-methyl-5-oxo-4-(((1S,3R)-3-(3-phenylureido)cyclohexyl)methyl)imidazolidin-2-iminium | | Descriptor: | 1-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]-3-phenylurea, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Orth, P, Strickland, C, Caldwell, J.P. | | Deposit date: | 2014-09-03 | | Release date: | 2014-11-05 | | Last modified: | 2014-12-17 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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