4FF8
 
 | | Inhibitor bound structure of the kinase domain of the murine receptor tyrosine kinase TYRO3 (Sky) | | Descriptor: | 4-(cyclopentylamino)-2-[(2-methoxybenzyl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide, Tyrosine-protein kinase receptor TYRO3 | | Authors: | Ohren, J.F, Powell, N.A, Kohrt, J, Perrin, L.A. | | Deposit date: | 2012-05-31 | | Release date: | 2013-03-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Highly selective 2,4-diaminopyrimidine-5-carboxamide inhibitors of Sky kinase.
Bioorg.Med.Chem.Lett., 23, 2013
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9DNU
 | | SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun13296 | | Descriptor: | 1,2-ETHANEDIOL, 2-methyl-5-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-{(1R)-1-[(2P)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]ethyl}benzamide, ACETATE ION, ... | | Authors: | Ansari, A, Jadhav, P, Arnold, E, Ruiz, F.X, Wang, J. | | Deposit date: | 2024-09-18 | | Release date: | 2025-01-22 | | Last modified: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design of quinoline SARS-CoV-2 papain-like protease inhibitors as oral antiviral drug candidates.
Nat Commun, 16, 2025
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7QTI
 | | SARS-CoV-2 S Omicron Spike B.1.1.529 - 3-P2G3 and 1-P5C3 Fabs (Global) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, P2G3 Heavy Chain, ... | | Authors: | Ni, D, Lau, K, Turelli, P, Fenwick, C, Perez, L, Pojer, F, Stahlberg, H, Pantaleo, G, Trono, D. | | Deposit date: | 2022-01-14 | | Release date: | 2022-08-03 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.04 Å) | | Cite: | Patient-derived monoclonal antibody neutralizes SARS-CoV-2 Omicron variants and confers full protection in monkeys.
Nat Microbiol, 7, 2022
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4JU9
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7T76
 | | HIV-1 Envelope ApexGT3 in complex with PG9.iGL Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, HIV Envelope ApexGT3 gp120, ... | | Authors: | Berndsen, Z.T, Ward, A.B. | | Deposit date: | 2021-12-14 | | Release date: | 2022-09-28 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (4.43 Å) | | Cite: | Human immunoglobulin repertoire analysis guides design of vaccine priming immunogens targeting HIV V2-apex broadly neutralizing antibody precursors.
Immunity, 55, 2022
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9CXD
 | | Native human GABAA receptor of beta2-alpha1-beta1-beta1-gamma2 assembly | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GAMMA-AMINO-BUTANOIC ACID, ... | | Authors: | Zhou, J, Hibbs, R.E, Noviello, C.M. | | Deposit date: | 2024-07-31 | | Release date: | 2025-01-22 | | Last modified: | 2025-05-28 | | Method: | ELECTRON MICROSCOPY (3.36 Å) | | Cite: | Resolving native GABA A receptor structures from the human brain.
Nature, 638, 2025
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7Y75
 | | SIT1-ACE2-BA.2 RBD | | Descriptor: | 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Shen, Y.P, Li, Y.N, Zhang, Y.Y, Yan, R.H. | | Deposit date: | 2022-06-21 | | Release date: | 2022-11-30 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structures of ACE2-SIT1 recognized by Omicron variants of SARS-CoV-2.
Cell Discov, 8, 2022
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4JWX
 | | GluN2A ligand-binding core in complex with propyl-NHP5G | | Descriptor: | (2R)-amino(1-hydroxy-4-propyl-1H-pyrazol-5-yl)ethanoic acid, GluN2A | | Authors: | Hansen, K.B, Tajima, N, Risgaard, R, Perszyk, R.E, Jorgensen, L, Vance, K.M, Ogden, K.K, Clausen, R.P, Furukawa, H, Traynelis, S.F. | | Deposit date: | 2013-03-27 | | Release date: | 2013-05-29 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural determinants of agonist efficacy at the glutamate binding site of N-methyl-d-aspartate receptors.
Mol.Pharmacol., 84, 2013
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9DO3
 | | SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun13317 | | Descriptor: | 1,2-ETHANEDIOL, 5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methyl-N-{(1R)-1-[(2M)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]ethyl}benzamide, ACETATE ION, ... | | Authors: | Ansari, A, Jadhav, P, Arnold, E, Ruiz, F.X, Wang, J. | | Deposit date: | 2024-09-18 | | Release date: | 2025-01-22 | | Last modified: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Design of quinoline SARS-CoV-2 papain-like protease inhibitors as oral antiviral drug candidates.
Nat Commun, 16, 2025
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7T77
 | | HIV-1 Envelope ApexGT3.N130 in complex with PG9 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, HIV Envelope ApexGT3.N130 gp120, ... | | Authors: | Berndsen, Z.T, Ward, A.B. | | Deposit date: | 2021-12-14 | | Release date: | 2022-09-28 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (4.75 Å) | | Cite: | Human immunoglobulin repertoire analysis guides design of vaccine priming immunogens targeting HIV V2-apex broadly neutralizing antibody precursors.
Immunity, 55, 2022
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4NSY
 | | Wild-type lysobacter enzymogenes lysc endoproteinase covalently inhibited by TLCK | | Descriptor: | CALCIUM ION, CHLORIDE ION, Lysyl endopeptidase, ... | | Authors: | Asztalos, P, Muller, A, Holke, W, Sobek, H, Rudolph, M.G. | | Deposit date: | 2013-11-29 | | Release date: | 2014-04-23 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Atomic resolution structure of a lysine-specific endoproteinase from Lysobacter enzymogenes suggests a hydroxyl group bound to the oxyanion hole.
Acta Crystallogr.,Sect.D, 70, 2014
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6L6E
 | | Human PDE5 catalytic core in complex with avanafil | | Descriptor: | 4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimid ine-5-carboxamide, MAGNESIUM ION, SULFATE ION, ... | | Authors: | Hsieh, C.M, Chan, N.L. | | Deposit date: | 2019-10-28 | | Release date: | 2020-09-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Structure of Human Phosphodiesterase 5A1 Complexed with Avanafil Reveals Molecular Basis of Isoform Selectivity and Guidelines for Targeting alpha-Helix Backbone Oxygen by Halogen Bonding.
J.Med.Chem., 63, 2020
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7RKP
 | | The crystal structure of I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with cyclic compound SJ001034733 | | Descriptor: | (5R)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.1~2,6~.1~11,15~]octacosa-1(26),2,6(28),11(27),12,14,22,24-octaene-4,7-dione, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | | Authors: | Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W. | | Deposit date: | 2021-07-22 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
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4YQS
 | | Crystal structure of TrmD, a M1G37 tRNA Methyltransferase with SAM-competitive compounds | | Descriptor: | (5-amino-1H-1,2,4-triazol-1-yl)(4-methoxyphenyl)methanone, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Elkins, P.A, Bonnette, W.G, Stuckey, J.A. | | Deposit date: | 2015-03-13 | | Release date: | 2016-03-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.902 Å) | | Cite: | Crystal structure of TrmD, a M1G37 tRNA Methyltransferase with SAM-competitive compounds
To Be Published
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2A7C
 | | On the Routine Use of Soft X-Rays in Macromolecular Crystallography, Part III- The Optimal Data Collection Wavelength | | Descriptor: | Elastase 1, GLYCEROL, SULFATE ION, ... | | Authors: | Mueller-Dieckmann, C, Panjikar, S, Tucker, P.A, Weiss, M.S. | | Deposit date: | 2005-07-05 | | Release date: | 2005-07-19 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | On the routine use of soft X-rays in macromolecular crystallography. Part III. The optimal data-collection wavelength.
Acta Crystallogr.,Sect.D, 61, 2005
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3IEA
 | | Structure of reduced M98L mutant of amicyanin | | Descriptor: | ACETATE ION, Amicyanin, CHLORIDE ION, ... | | Authors: | Sukumar, N, Davidson, V.L. | | Deposit date: | 2009-07-22 | | Release date: | 2009-10-06 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Defining the role of the axial ligand of the type 1 copper site in amicyanin by replacement of methionine with leucine.
Biochemistry, 48, 2009
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6B7F
 | | Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-3,3-dimethyl-4-(5-vinyl-1H-imidazol-1-yl)isochroman-1-one | | Descriptor: | (4R)-4-(5-ethenyl-1H-imidazol-1-yl)-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DIMETHYL SULFOXIDE, ... | | Authors: | Proudfoot, A.W, Bussiere, D, Lingel, A. | | Deposit date: | 2017-10-03 | | Release date: | 2017-12-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.562 Å) | | Cite: | High-Confidence Protein-Ligand Complex Modeling by NMR-Guided Docking Enables Early Hit Optimization.
J. Am. Chem. Soc., 139, 2017
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2YLO
 | | TARGETING THE BINDING FUNCTION 3 SITE OF THE ANDROGEN RECEPTOR THROUGH IN SILICO MOLECULAR MODELING | | Descriptor: | 1-[2-(4-METHYLPHENOXY)ETHYL]-2-(2-PHENOXYETHYLSULFANYL)BENZIMIDAZOLE, ANDROGEN RECEPTOR, SULFATE ION, ... | | Authors: | Lack, N.A, Axerio, P, Tavassoli, P, Kuchenbecker, K, Han, F.Q, Chan, K.H, Feau, C, LeBlanc, E, Tomlinson, E, Guy, R.K, Rennie, P.S, Cherkasov, A. | | Deposit date: | 2011-06-04 | | Release date: | 2011-07-06 | | Last modified: | 2025-10-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Targeting the Binding Function 3 (Bf3) Site of the Human Androgen Receptor Through Virtual Screening.
J.Med.Chem., 54, 2011
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1GU1
 | | Crystal structure of type II dehydroquinase from Streptomyces coelicolor complexed with 2,3-anhydro-quinic acid | | Descriptor: | 2,3 -ANHYDRO-QUINIC ACID, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-DEHYDROQUINATE DEHYDRATASE, ... | | Authors: | Roszak, A.W, Robinson, D.A, Krell, T, Hunter, I.S, Coggins, J.R, Lapthorn, A.J. | | Deposit date: | 2002-01-22 | | Release date: | 2002-04-12 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The Structure and Mechanism of the Type II Dehydroquinase from Streptomyces Coelicolor
Structure, 10, 2002
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5U24
 | | X-ray structure of the WlaRG aminotransferase from campylobacter jejuni, K184A mutant in complex with TDP-Fuc3N | | Descriptor: | (2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name), 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Holden, H.M, Thoden, J.B, Dow, G.T, Gilbert, M. | | Deposit date: | 2016-11-29 | | Release date: | 2017-01-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural investigation on WlaRG from Campylobacter jejuni: A sugar aminotransferase.
Protein Sci., 26, 2017
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3IM0
 | | Crystal structure of Chlorella virus vAL-1 soaked in 200mM D-glucuronic acid, 10% PEG-3350, and 200mM glycine-NaOH (pH 10.0) | | Descriptor: | VAL-1, beta-D-glucopyranuronic acid | | Authors: | Ogura, K, Yamasaki, M, Hashidume, T, Yamada, T, Mikami, B, Hashimoto, W, Murata, K. | | Deposit date: | 2009-08-08 | | Release date: | 2009-10-20 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Crystal structure of family 14 polysaccharide lyase with pH-dependent modes of action
J.Biol.Chem., 284, 2009
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6HAY
 | | Crystal structure of PROTAC 1 in complex with the bromodomain of human SMARCA2 and pVHL:ElonginC:ElonginB | | Descriptor: | (2~{S},4~{R})-~{N}-[[2-[2-[2-[2-[4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Roy, M, Bader, G, Diers, E, Trainor, N, Farnaby, W, Ciulli, A. | | Deposit date: | 2018-08-09 | | Release date: | 2019-06-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | BAF complex vulnerabilities in cancer demonstrated via structure-based PROTAC design.
Nat.Chem.Biol., 15, 2019
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6KYI
 | | Rice Rubisco in complex with sulfate ions | | Descriptor: | GLYCEROL, Ribulose bisphosphate carboxylase large chain, Ribulose bisphosphate carboxylase small chain, ... | | Authors: | Matsumura, H, Yoshizawa, T, Tanaka, S, Yoshikawa, H. | | Deposit date: | 2019-09-19 | | Release date: | 2020-09-16 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Hybrid Rubisco with Complete Replacement of Rice Rubisco Small Subunits by Sorghum Counterparts Confers C 4 Plant-like High Catalytic Activity.
Mol Plant, 13, 2020
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4FR9
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7I2K
 | | Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 -- Crystal structure of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 in complex with Z1343518214 (DNV2_NS5A-x0503) | | Descriptor: | 1-(3-methoxyazetidine-1-sulfonyl)pyrrolidine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Aschenbrenner, J.C, Saini, M, Chopra, A, Marples, P.G, Balcomb, B.H, Lithgo, R.M, Fearon, D, von Delft, F, Ruiz, F.X, Arnold, E. | | Deposit date: | 2025-03-06 | | Release date: | 2025-04-02 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2
To Be Published
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