3M1K
 
 | | Carbonic Anhydrase in complex with fragment | | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 1-hydroxy-2-sulfanylpyridinium, Carbonic anhydrase 2, ... | | Authors: | Schulze Wischeler, J, Heine, A, Klebe, G. | | Deposit date: | 2010-03-05 | | Release date: | 2010-11-17 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Bidentate Zinc chelators for alpha-carbonic anhydrases that produce a trigonal bipyramidal coordination geometry.
Chemmedchem, 5, 2010
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3M2Y
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8QVF
 | | Comparison of room-temperature and cryogenic structures of soluble Epoxide Hydrolase with ligands bound. | | Descriptor: | 1-(1-adamantyl)-3-(1-methylsulfonylpiperidin-4-yl)urea, Bifunctional epoxide hydrolase 2 | | Authors: | Dunge, A, Uwangue, O, Phan, C, Bjelcic, M, Gunnarsson, J, Wehlander, G, Kack, H, Branden, G. | | Deposit date: | 2023-10-18 | | Release date: | 2024-08-14 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Exploring serial crystallography for drug discovery.
Iucrj, 11, 2024
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9DKA
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7BSU
 | | Cryo-EM structure of a human ATP11C-CDC50A flippase in PtdSer-bound E2BeF state | | Descriptor: | 1-deoxy-alpha-D-mannopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, ATP11C, ... | | Authors: | Abe, K, Nishizawa, T, Nakanishi, H. | | Deposit date: | 2020-03-31 | | Release date: | 2020-09-30 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Transport Cycle of Plasma Membrane Flippase ATP11C by Cryo-EM.
Cell Rep, 32, 2020
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9DMI
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5HXR
 | | Structural mechanisms of extracellular ion exchange and induced binding-site occlusion in the sodium-calcium exchanger NCX_Mj soaked with 2.5 mM Na+ and 10mM Ca2+ | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CALCIUM ION, PENTADECANE, ... | | Authors: | Liao, J, Jiang, Y.X, Faraldo-Gomez, J.D. | | Deposit date: | 2016-01-31 | | Release date: | 2016-05-11 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.463 Å) | | Cite: | Mechanism of extracellular ion exchange and binding-site occlusion in a sodium/calcium exchanger
Nat.Struct.Mol.Biol., 23, 2016
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5HUE
 | | DAHP synthase from Corynebacterium glutamicum in complex with tryptophan | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-Deoxy-D-arabino-heptulosonate 7-phosphate (DAHP) synthase, ... | | Authors: | Burschowsky, D, Heim, J.B, Thorbjoernsrud, H.V, Krengel, U. | | Deposit date: | 2016-01-27 | | Release date: | 2017-08-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Inter-Enzyme Allosteric Regulation of Chorismate Mutase in Corynebacterium glutamicum: Structural Basis of Feedback Activation by Trp.
Biochemistry, 57, 2018
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7XEA
 | | T4 lysozyme mutant-S44C/C54T/N68C/A93C/C97A/T115C, DMSO 40%, and then backsoaking | | Descriptor: | CHLORIDE ION, Endolysin, GLYCEROL, ... | | Authors: | Tamada, T, Hiromoto, T. | | Deposit date: | 2022-03-30 | | Release date: | 2023-03-22 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Creation of Cross-Linked Crystals With Intermolecular Disulfide Bonds Connecting Symmetry-Related Molecules Allows Retention of Tertiary Structure in Different Solvent Conditions.
Front Mol Biosci, 9, 2022
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8HVU
 | | Crystal structure of SARS-Cov-2 main protease G15S mutant in complex with PF07304814 | | Descriptor: | 3C-like proteinase nsp5, [(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indol-2-yl)carbonylamino]-4-methyl-pentanoyl]amino]-2-oxidanylidene-4-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butyl] dihydrogen phosphate | | Authors: | Zeng, P, Zhang, J, Li, J. | | Deposit date: | 2022-12-28 | | Release date: | 2024-01-17 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Crystal structures of main protease (M pro ) mutants of SARS-CoV-2 variants bound to PF-07304814.
Mol Biomed, 4, 2023
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8HVV
 | | Crystal structure of SARS-Cov-2 main protease S46F mutant in complex with PF07304814 | | Descriptor: | 3C-like proteinase nsp5, [(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indol-2-yl)carbonylamino]-4-methyl-pentanoyl]amino]-2-oxidanylidene-4-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butyl] dihydrogen phosphate | | Authors: | Zeng, X.Y, Zhang, J, Li, J. | | Deposit date: | 2022-12-28 | | Release date: | 2024-01-17 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structures of main protease (M pro ) mutants of SARS-CoV-2 variants bound to PF-07304814.
Mol Biomed, 4, 2023
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7BTG
 | | Crystal structure of DARP, drosophila arginine phosphatase | | Descriptor: | CHLORIDE ION, GEO10716p1, PHOSPHATE ION | | Authors: | Lee, H.S, Mo, Y, Ku, B, Kim, S.J. | | Deposit date: | 2020-04-01 | | Release date: | 2021-01-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.188 Å) | | Cite: | Structural and Biochemical Characterization of the Two Drosophila Low Molecular Weight-Protein Tyrosine Phosphatases DARP and Primo-1.
Mol.Cells, 43, 2020
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8ZX0
 | | Crystal Structure of CntL in complex with a dual-site inhibitor | | Descriptor: | (2S)-2-[2-[[(2S,3S,4R,5R)-5-(6-azanyl-2-chloranyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]ethylamino]-3-(1H-imidazol-4-yl)propanoic acid, 1,2-ETHANEDIOL, CALCIUM ION, ... | | Authors: | Luo, Z, Zhou, H. | | Deposit date: | 2024-06-13 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.091 Å) | | Cite: | Structure-guided inhibitor design targeting CntL provides the first chemical validation of the staphylopine metallophore system in bacterial metal acquisition.
Eur.J.Med.Chem., 280, 2024
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6QI6
 | | Trigonal form of WT recombinant bovine beta-lactoglobulin | | Descriptor: | 1,2-ETHANEDIOL, Beta-lactoglobulin, ETHANOL | | Authors: | Loch, J.I, Krawczyk, A, Lewinski, K. | | Deposit date: | 2019-01-17 | | Release date: | 2019-01-30 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based design approach to rational site-directed mutagenesis of beta-lactoglobulin.
J.Struct.Biol., 210, 2020
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8IJU
 | | ATP-dependent RNA helicase DDX39A (URH49delta41) | | Descriptor: | 1,2-ETHANEDIOL, ATP-dependent RNA helicase DDX39A, PHOSPHATE ION, ... | | Authors: | Mikami, B, Fujita, K, Masuda, S, Kojima, M. | | Deposit date: | 2023-02-28 | | Release date: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Structural differences between the closely related RNA helicases, UAP56 and URH49, fashion distinct functional apo-complexes.
Nat Commun, 15, 2024
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7XBI
 | | The crystal structure of human TrkA kinase bound to the inhibitor | | Descriptor: | 4-[[2-fluoranyl-5-(trifluoromethyl)phenyl]carbamoylamino]-~{N}-[3-(1-methylpyrazol-4-yl)-1~{H}-indazol-5-yl]-2-(trifluoromethyl)benzamide, CHLORIDE ION, High affinity nerve growth factor receptor | | Authors: | Wu, C.Y, Wang, G, Ouyang, L. | | Deposit date: | 2022-03-21 | | Release date: | 2023-03-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | The crystal structure of human TrkA kinase bound to the inhibitor
To be published
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8HVX
 | | Crystal structure of SARS-Cov-2 main protease Y54C mutant in complex with PF07304814 | | Descriptor: | 3C-like proteinase nsp5, [(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indol-2-yl)carbonylamino]-4-methyl-pentanoyl]amino]-2-oxidanylidene-4-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butyl] dihydrogen phosphate | | Authors: | Zhou, X.L, Zhang, J, Li, J. | | Deposit date: | 2022-12-28 | | Release date: | 2024-01-17 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Crystal structures of main protease (M pro ) mutants of SARS-CoV-2 variants bound to PF-07304814.
Mol Biomed, 4, 2023
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7TQ6
 | | Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 13d | | Descriptor: | (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, ... | | Authors: | 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. | | Deposit date: | 2022-01-26 | | Release date: | 2022-02-09 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
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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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7TLL
 | | Structure of SARS-CoV-2 Mpro Omicron P132H in complex with Nirmatrelvir (PF-07321332) | | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Greasley, S.E, Ferre, R.A, Plotnikova, O, Liu, W, Stewart, A.E. | | Deposit date: | 2022-01-18 | | Release date: | 2022-01-26 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Structural basis for the in vitro efficacy of nirmatrelvir against SARS-CoV-2 variants.
J.Biol.Chem., 298, 2022
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6GTJ
 | | Neutron crystal structure for copper nitrite reductase from Achromobacter Cycloclastes at 1.8 A resolution | | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase | | Authors: | Antonyuk, S.V, Blakeley, M.P, Halsted, T.P, Eady, R.R, Hasnain, S.S. | | Deposit date: | 2018-06-18 | | Release date: | 2019-07-03 | | Last modified: | 2024-01-17 | | Method: | NEUTRON DIFFRACTION (1.801 Å) | | Cite: | Catalytically important damage-free structures of a copper nitrite reductase obtained by femtosecond X-ray laser and room-temperature neutron crystallography.
Iucrj, 6, 2019
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8HVY
 | | Crystal structure of SARS-Cov-2 main protease K90R mutant in complex with PF07304814 | | Descriptor: | 3C-like proteinase nsp5, [(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indol-2-yl)carbonylamino]-4-methyl-pentanoyl]amino]-2-oxidanylidene-4-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butyl] dihydrogen phosphate | | Authors: | Wang, J, Zhang, J, Li, J. | | Deposit date: | 2022-12-28 | | Release date: | 2024-01-17 | | Last modified: | 2025-09-17 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Crystal structures of main protease (M pro ) mutants of SARS-CoV-2 variants bound to PF-07304814.
Mol Biomed, 4, 2023
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6SSQ
 | | Crystal structure of RARbeta LBD in complex with LG 100754 | | Descriptor: | (2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-5,6,7,8-tetrahydronaphthalen-2-yl)octa-2,4,6-trienoic acid, CITRATE ANION, GLYCEROL, ... | | Authors: | le Maire, A, Teyssier, C, Germain, P, Bourguet, W. | | Deposit date: | 2019-09-09 | | Release date: | 2019-11-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Regulation of RXR-RAR Heterodimers by RXR- and RAR-Specific Ligands and Their Combinations.
Cells, 8, 2019
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7XKT
 | | Human Cx36/GJD2 (BRIL-fused mutant) gap junction channel in detergents at 2.2 Angstroms resolution | | Descriptor: | 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, CHOLESTEROL HEMISUCCINATE, ... | | Authors: | Cho, H.J, Lee, S.N, Jeong, H, Ryu, B, Lee, H.J, Woo, J.S, Lee, H.H. | | Deposit date: | 2022-04-20 | | Release date: | 2023-03-22 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (2.2 Å) | | Cite: | Cryo-EM structures of human Cx36/GJD2 neuronal gap junction channel.
Nat Commun, 14, 2023
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3M14
 | | Carbonic Anhydrase II in complex with novel sulfonamide inhibitor | | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, Carbonic anhydrase 2, N-[(2Z)-1,3-thiazolidin-2-ylidene]sulfamide, ... | | Authors: | Schulze Wischeler, J, Heine, A, Klebe, G, Sandner, N.U. | | Deposit date: | 2010-03-04 | | Release date: | 2011-05-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Structural investigation and inhibitor studies on Carbonic Anhydrase II
To be Published
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