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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5VEN
 | | Murine ectonucleotide pyrophosphatase / phosphodiesterase 5 (ENPP5, NPP5) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Ectonucleotide pyrophosphatase/phosphodiesterase family member 5, ... | | Authors: | Gorelik, A, Randriamihaja, A, Illes, K, Nagar, B. | | Deposit date: | 2017-04-05 | | Release date: | 2017-09-20 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | A key tyrosine substitution restricts nucleotide hydrolysis by the ectoenzyme NPP5.
FEBS J., 284, 2017
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5ZTY
 | | Crystal structure of human G protein coupled receptor | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Li, X.T, Hua, T, Wu, L.J, Liu, Z.J. | | Deposit date: | 2018-05-05 | | Release date: | 2019-01-30 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal Structure of the Human Cannabinoid Receptor CB2
Cell, 176, 2019
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7BWV
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5BP2
 | | Dehydratase domain (DH) of a mycocerosic acid synthase-like (MAS-like) PKS, crystal form 1 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ... | | Authors: | Herbst, D.A, Jakob, P.R, Zaehringer, F, Maier, T. | | Deposit date: | 2015-05-27 | | Release date: | 2016-03-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Mycocerosic acid synthase exemplifies the architecture of reducing polyketide synthases.
Nature, 531, 2016
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5BQH
 | | Discovery of a Potent and Selective mPGES-1 Inhibitor for the Treatment of Pain | | Descriptor: | (2-hydroxyethoxy)acetaldehyde, GLUTATHIONE, N-[4-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}benzamide, ... | | Authors: | Fisher, M.J, Schiffler, M.A, Kuklish, S.L, Antonysamy, S, Luz, J.G. | | Deposit date: | 2015-05-29 | | Release date: | 2016-04-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.601 Å) | | Cite: | Discovery and Characterization of 2-Acylaminoimidazole Microsomal Prostaglandin E Synthase-1 Inhibitors.
J.Med.Chem., 59, 2016
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7LZX
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 1c | | Descriptor: | (1R,2S)-2-((S)-2-((((4,4-dimethylcyclohexyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((4,4-dimethylcyclohexyl)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 (1.65 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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7LZU
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 12b | | Descriptor: | (1R,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)ethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)ethoxy)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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5BRX
 | | X-ray crystal structure of Aplysia californica (Ac-AChBP) in complex with 2-pyridyl azatricyclo[3.3.1.13,7]decane; 2-pyridylazaadamantane; 2-Aza (TI-8480) | | Descriptor: | (2R,3S,5R,7S)-2-(pyridin-3-yl)-1-azatricyclo[3.3.1.1~3,7~]decane, SULFATE ION, Soluble acetylcholine receptor, ... | | Authors: | Bobango, J, Sankaran, B, Park, J.F, Wu, J, Talley, T.T. | | Deposit date: | 2015-06-01 | | Release date: | 2015-06-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Comparisons of Binding Affinities for Neuronal Nicotinic Receptors (NNRs) and AChBPs
To Be Published
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7M04
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 21c | | Descriptor: | (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-((((perfluorophenyl)methoxy)carbonyl)amino)pentanamido)-3-((R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl)propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-((((perfluorophenyl)methoxy)carbonyl)amino)pentanamido)-3-((R)-2-oxo-2,3-dihydro-1H-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 (1.75 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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6U5G
 | | MicroED structure of a FIB-milled CypA Crystal | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A | | Authors: | Wolff, A.M, Martynowycz, M.W, Zhao, W, Gonen, T, Fraser, J.S, Thompson, M.C. | | Deposit date: | 2019-08-27 | | Release date: | 2020-01-29 | | Last modified: | 2023-10-11 | | Method: | ELECTRON CRYSTALLOGRAPHY (2.5 Å) | | Cite: | Comparing serial X-ray crystallography and microcrystal electron diffraction (MicroED) as methods for routine structure determination from small macromolecular crystals
Iucrj, 7, 2020
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5ZUN
 | | Crystal structure of human monoacylglycerol lipase in complex with compound 3l | | Descriptor: | (4R)-1-(2'-chloro[1,1'-biphenyl]-3-yl)-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Sogabe, S, Zama, Y, Lane, W, Snell, G. | | Deposit date: | 2018-05-08 | | Release date: | 2018-10-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Design, Synthesis, and Evaluation of Piperazinyl Pyrrolidin-2-ones as a Novel Series of Reversible Monoacylglycerol Lipase Inhibitors
J. Med. Chem., 61, 2018
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7A43
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7A42
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7A45
 | | CO-bound sperm whale myoglobin measured by serial femtosecond crystallography | | Descriptor: | CARBON MONOXIDE, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Mehrabi, P, Schulz, E.C, Buecker, R. | | Deposit date: | 2020-08-19 | | Release date: | 2021-04-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Serial femtosecond and serial synchrotron crystallography can yield data of equivalent quality: A systematic comparison.
Sci Adv, 7, 2021
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6HOY
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7A44
 | | CO-bound sperm whale myoglobin measured by serial synchrotron crystallography | | Descriptor: | CARBON MONOXIDE, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Mehrabi, P, Schulz, E.C, Buecker, R. | | Deposit date: | 2020-08-19 | | Release date: | 2021-04-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Serial femtosecond and serial synchrotron crystallography can yield data of equivalent quality: A systematic comparison.
Sci Adv, 7, 2021
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7MP9
 | | Crystal structure of the cytosolic domain of Tribolium castaneum PINK1 phosphorylated at Ser205 in complex with ADP analog | | Descriptor: | AMP PHOSPHORAMIDATE, MAGNESIUM ION, SULFATE ION, ... | | Authors: | Rasool, S, Veyron, S, Trempe, J.F. | | Deposit date: | 2021-05-04 | | Release date: | 2021-12-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Mechanism of PINK1 activation by autophosphorylation and insights into assembly on the TOM complex.
Mol.Cell, 82, 2022
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6ZO5
 | | Fusidic acid binding to the TM1/TM2 groove of AcrB-G619P_G621P | | Descriptor: | (2S)-3-hydroxypropane-1,2-diyl didecanoate, (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate, 1,2-ETHANEDIOL, ... | | Authors: | Tam, H.K, Foong, W.E, Pos, K.M. | | Deposit date: | 2020-07-07 | | Release date: | 2021-05-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Allosteric drug transport mechanism of multidrug transporter AcrB.
Nat Commun, 12, 2021
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6ZP3
 | | Thioredoxin glutathione reductase from Schistosoma mansoni in complex with 2-Methylindole-3-acetic acid | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 2-(2-methyl-1~{H}-indol-3-yl)ethanoic acid, CALCIUM ION, ... | | Authors: | Fata, F, Silvestri, I, Williams, D.L, Angelucci, F. | | Deposit date: | 2020-07-08 | | Release date: | 2021-05-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Probing the Surface of a Parasite Drug Target Thioredoxin Glutathione Reductase Using Small Molecule Fragments.
Acs Infect Dis., 7, 2021
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6ZOA
 | | Partially induced AcrB T protomer and DDM binding to the TM8/PC2 pathway of AcrB L2 protomer | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DARPIN, ... | | Authors: | Tam, H.K, Foong, W.E, Pos, K.M. | | Deposit date: | 2020-07-07 | | Release date: | 2021-05-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Allosteric drug transport mechanism of multidrug transporter AcrB.
Nat Commun, 12, 2021
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5WR5
 | | Thermolysin, liganded form with cryo condition 1 | | Descriptor: | CALCIUM ION, N-[(benzyloxy)carbonyl]-L-aspartic acid, TETRAETHYLENE GLYCOL, ... | | Authors: | Kunishima, N, Naitow, H, Matsuura, Y. | | Deposit date: | 2016-11-29 | | Release date: | 2017-08-16 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Protein-ligand complex structure from serial femtosecond crystallography using soaked thermolysin microcrystals and comparison with structures from synchrotron radiation
Acta Crystallogr D Struct Biol, 73, 2017
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5OM3
 | | Crystal structure of Alpha1-antichymotrypsin variant DBS-I5: a MMP14-cleavable drug-binding serpin for doxycycline | | Descriptor: | (4S,4AR,5S,5AR,6R,12AS)-4-(DIMETHYLAMINO)-3,5,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE, Alpha-1-antichymotrypsin, DI(HYDROXYETHYL)ETHER | | Authors: | Schmidt, K, Muller, Y.A. | | Deposit date: | 2017-07-28 | | Release date: | 2018-05-23 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design of an allosterically modulated doxycycline and doxorubicin drug-binding protein.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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5E4F
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1TB6
 | | 2.5A Crystal Structure of the Antithrombin-Thrombin-Heparin Ternary Complex | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2,3,4,6-tetra-O-sulfonato-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-sulfo-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-sulfonato-beta-D-glucopyranose-(1-4)-2,3-di-O-methyl-6-O-sulfonato-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-beta-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-beta-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-beta-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-alpha-D-glucopyranose-(1-4)-2,3,6-tri-O-methyl-beta-D-glucopyranose-(1-4)-2,3-di-O-methyl-6-O-sulfonato-alpha-D-glucopyranose-(1-4)-2,3-di-O-methyl-beta-D-glucopyranuronic acid-(1-4)-2,3,6-tri-O-sulfo-alpha-D-glucopyranose-(1-4)-2,3-di-O-methyl-alpha-L-idopyranuronic acid-(1-4)-methyl 3-O-methyl-2,6-di-O-sulfo-alpha-D-glucopyranoside, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Li, W, Johnson, D.J, Esmon, C.T, Huntington, J.A. | | Deposit date: | 2004-05-19 | | Release date: | 2004-08-17 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of the antithrombin-thrombin-heparin ternary complex reveals the antithrombotic mechanism of heparin.
Nat.Struct.Mol.Biol., 11, 2004
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