5ALK
 
 | | ligand complex structure of soluble epoxide hydrolase | | Descriptor: | 5-butyl-8,8-dimethyl-3,6,8,9-tetrahydropyrazolo[3,4-b]thiopyrano[4,3-d]pyridin-1-amine, BIFUNCTIONAL EPOXIDE HYDROLASE 2, DIMETHYL SULFOXIDE, ... | | Authors: | Oster, L, Tapani, S, Xue, Y, Kack, H. | | Deposit date: | 2015-03-08 | | Release date: | 2015-05-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Successful Generation of Structural Information for Fragment-Based Drug Discovery.
Drug Discov Today, 20, 2015
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9NGE
 | | The ubiquitin-associated domain of human thirty-eight negative kinase-1 rigidly fused to a double trigger variant of the 1TEL crystallization chaperone | | Descriptor: | DI(HYDROXYETHYL)ETHER, POTASSIUM ION, SODIUM ION, ... | | Authors: | Averett, J.C, Bradford, M.J, Averett, B.J, Hansen, D, Doukov, T, Moody, J.D. | | Deposit date: | 2025-02-22 | | Release date: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | The ubiquitin-associated domain of human thirty-eight negative kinase-1 rigidly fused to a double trigger variant of the 1TEL crystallization chaperone
To Be Published
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7U8Z
 | | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 (CD2) complexed with fluorinated peptoid inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 4-({N-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)benzamido}methyl)-3-fluoro-N-hydroxybenzamide, ACETATE ION, ... | | Authors: | Watson, P.R, Cragin, A.D, Christianson, D.W. | | Deposit date: | 2022-03-09 | | Release date: | 2022-11-23 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Development of Fluorinated Peptoid-Based Histone Deacetylase (HDAC) Inhibitors for Therapy-Resistant Acute Leukemia.
J.Med.Chem., 65, 2022
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4D0C
 | | COMPLEX OF A B21 CHICKEN MHC CLASS I MOLECULE AND A 10MER CHICKEN PEPTIDE | | Descriptor: | 1,2-ETHANEDIOL, 10MER PEPTIDE, BETA-2-MICROGLOBULIN, ... | | Authors: | Chappell, P.E, Roversi, P, Harrison, M.C, Mears, L.E, Kaufman, J.F, Lea, S.M. | | Deposit date: | 2014-04-25 | | Release date: | 2015-05-06 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Expression levels of MHC class I molecules are inversely correlated with promiscuity of peptide binding.
Elife, 4, 2015
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5WBR
 | | Structure of human Ketohexokinase complexed with hits from fragment screening | | Descriptor: | 6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile, CITRIC ACID, GLYCEROL, ... | | Authors: | Pandit, J. | | Deposit date: | 2017-06-29 | | Release date: | 2017-09-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).
J. Med. Chem., 60, 2017
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7YFJ
 | | Crystal structure of human WTAP | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Pre-mRNA-splicing regulator WTAP | | Authors: | Yan, X.H, Guan, Z.Y, Tang, C, Yin, P. | | Deposit date: | 2022-07-08 | | Release date: | 2023-01-25 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | AI-empowered integrative structural characterization of m 6 A methyltransferase complex.
Cell Res., 32, 2022
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8EIQ
 | | The complex of phosphorylated human delta F508 cystic fibrosis transmembrane conductance regulator (CFTR) with Trikafta [elexacaftor (VX-445), tezacaftor (VX-661), ivacaftor (VX-770)] and ATP/Mg | | Descriptor: | (6P)-N-(1,3-dimethyl-1H-pyrazole-4-sulfonyl)-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide, ADENOSINE-5'-TRIPHOSPHATE, CHOLESTEROL, ... | | Authors: | Fiedorczuk, K, Chen, J. | | Deposit date: | 2022-09-15 | | Release date: | 2022-10-19 | | Last modified: | 2025-05-28 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Molecular structures reveal synergistic rescue of Delta 508 CFTR by Trikafta modulators.
Science, 378, 2022
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8OE2
 | | Structure of hyperstable haloalkane dehalogenase variant DhaA223 | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, GLYCEROL, ... | | Authors: | Marek, M. | | Deposit date: | 2023-03-10 | | Release date: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Advancing Enzyme's Stability and Catalytic Efficiency through Synergy of Force-Field Calculations, Evolutionary Analysis, and Machine Learning.
Acs Catalysis, 13, 2023
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5BW5
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8EIO
 | | The complex of phosphorylated human delta F508 cystic fibrosis transmembrane conductance regulator (CFTR) with elexacaftor (VX-445), lumacaftor (VX-809) and ATP/Mg | | Descriptor: | (6P)-N-(1,3-dimethyl-1H-pyrazole-4-sulfonyl)-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide, ADENOSINE-5'-TRIPHOSPHATE, CHOLESTEROL, ... | | Authors: | Fiedorczuk, K, Chen, J. | | Deposit date: | 2022-09-15 | | Release date: | 2022-10-19 | | Last modified: | 2025-05-21 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Molecular structures reveal synergistic rescue of Delta 508 CFTR by Trikafta modulators.
Science, 378, 2022
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7S83
 | | Crystal structure of SARS CoV-2 Spike Receptor Binding Domain in complex with shark neutralizing VNARs ShAb01 and ShAb02 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ShAb01 VNAR, ... | | Authors: | Chen, W.-H, Hajduczki, A, Dooley, H.M, Joyce, M.G. | | Deposit date: | 2021-09-17 | | Release date: | 2022-11-23 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Shark nanobodies with potent SARS-CoV-2 neutralizing activity and broad sarbecovirus reactivity.
Nat Commun, 14, 2023
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5ISX
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6UW2
 | | Clotrimazole bound complex of Acanthamoeba castellanii CYP51 | | Descriptor: | 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE, GUANIDINE, Obtusifoliol 14alphademethylase, ... | | Authors: | Sharma, V, Podust, L.M. | | Deposit date: | 2019-11-04 | | Release date: | 2020-10-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.92 Å) | | Cite: | Domain-Swap Dimerization of Acanthamoeba castellanii CYP51 and a Unique Mechanism of Inactivation by Isavuconazole.
Mol.Pharmacol., 98, 2020
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9MTP
 | | Crystal structure of the wild-type Thermus thermophilus 70S ribosome in complex with mRNA, A-site Q230-N5-methylated Release Factor 1, and P-site fMEAAAKC-peptidyl-tRNAcys at 2.40A resolution | | Descriptor: | 16S Ribosomal RNA, 23S Ribosomal RNA, 30S ribosomal protein S10, ... | | Authors: | Aleksandrova, E.V, Syroegin, E.A, Basu, R.S, Vassilevski, A.A, Gagnon, M.G, Polikanov, Y.S. | | Deposit date: | 2025-01-12 | | Release date: | 2025-06-18 | | Last modified: | 2025-07-02 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Mechanism of release factor-mediated peptidyl-tRNA hydrolysis on the ribosome.
Science, 388, 2025
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7VEK
 | | Crystal structure of Phytolacca americana UGT3 with capsaicin and UDP-2fluoroglucose | | Descriptor: | (6E)-N-(4-hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide, 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, Glycosyltransferase, ... | | Authors: | Maharjan, R, Fukuda, Y, Nakayama, T, Nakayama, T, Hamada, H, Ozaki, S, Inoue, T. | | Deposit date: | 2021-09-09 | | Release date: | 2022-03-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural basis for substrate recognition in the Phytolacca americana glycosyltransferase PaGT3.
Acta Crystallogr D Struct Biol, 78, 2022
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6X97
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8SQ0
 | | Cleaved Ycf1p Dimer in the IFwide-beta conformation | | Descriptor: | (1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(pentadecanoyloxy)methyl]ethyl (12E)-hexadeca-9,12-dienoate, 2-(HEXADECANOYLOXY)-1-[(PHOSPHONOOXY)METHYL]ETHYL HEXADECANOATE, Metal resistance protein YCF1, ... | | Authors: | Bickers, S.C, Benlekbir, S, Rubinstein, J.L, Kanelis, V. | | Deposit date: | 2023-05-04 | | Release date: | 2024-05-08 | | Last modified: | 2025-06-04 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structure of a dimeric full-length ABC transporter.
Nat Commun, 15, 2024
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7H5Z
 | | Crystal structure of endothiapepsin IS_RT2 in complex with JFD03909 at 296 K | | Descriptor: | 1,10-PHENANTHROLINE, DIMETHYL SULFOXIDE, Endothiapepsin | | Authors: | Huang, C.-Y, Aumonier, S, Olieric, V, Wang, M. | | Deposit date: | 2024-04-10 | | Release date: | 2024-08-07 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Cryo2RT: a high-throughput method for room-temperature macromolecular crystallography from cryo-cooled crystals.
Acta Crystallogr D Struct Biol, 80, 2024
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7H5V
 | | Crystal structure of endothiapepsin PF_cryo1 in complex with JFD03909 at 100 K | | Descriptor: | 1,10-PHENANTHROLINE, DIMETHYL SULFOXIDE, Endothiapepsin | | Authors: | Huang, C.-Y, Aumonier, S, Olieric, V, Wang, M. | | Deposit date: | 2024-04-10 | | Release date: | 2024-08-07 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.985 Å) | | Cite: | Cryo2RT: a high-throughput method for room-temperature macromolecular crystallography from cryo-cooled crystals.
Acta Crystallogr D Struct Biol, 80, 2024
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8SV1
 | | Caspase-1 complex with interleukin-18 | | Descriptor: | Caspase-1, Interleukin-18 | | Authors: | Dong, Y, Pascal, D, Jon, K, Wu, H. | | Deposit date: | 2023-05-15 | | Release date: | 2024-05-08 | | Last modified: | 2025-05-28 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Structural transitions enable interleukin-18 maturation and signaling.
Immunity, 57, 2024
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7H5X
 | | Crystal structure of endothiapepsin IS_cryo3 in complex with JFD03909 at 100 K | | Descriptor: | 1,10-PHENANTHROLINE, DIMETHYL SULFOXIDE, Endothiapepsin | | Authors: | Huang, C.-Y, Aumonier, S, Olieric, V, Wang, M. | | Deposit date: | 2024-04-10 | | Release date: | 2024-08-07 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Cryo2RT: a high-throughput method for room-temperature macromolecular crystallography from cryo-cooled crystals.
Acta Crystallogr D Struct Biol, 80, 2024
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9MTT
 | | Crystal structure of the wild-type Thermus thermophilus 70S ribosome in complex with mRNA, A-site Q230-N5-methylated Release Factor 1, and P-site deacylated-tRNAcys at 2.60A resolution | | Descriptor: | 16S Ribosomal RNA, 23S Ribosomal RNA, 30S ribosomal protein S10, ... | | Authors: | Aleksandrova, E.V, Syroegin, E.A, Basu, R.S, Vassilevski, A.A, Gagnon, M.G, Polikanov, Y.S. | | Deposit date: | 2025-01-12 | | Release date: | 2025-06-18 | | Last modified: | 2025-07-02 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Mechanism of release factor-mediated peptidyl-tRNA hydrolysis on the ribosome.
Science, 388, 2025
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6R7E
 | | N-terminally reversed variant of FimA E. coli with alanine insertion at position 20 | | Descriptor: | FimA, SULFATE ION | | Authors: | Zyla, D, Echeverria, B, Glockshuber, R. | | Deposit date: | 2019-03-28 | | Release date: | 2020-05-06 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Donor strand sequence, rather than donor strand orientation, determines the stability and non-equilibrium folding of the type 1 pilus subunit FimA.
J.Biol.Chem., 295, 2020
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6FFN
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7H5Y
 | | Crystal structure of endothiapepsin IS_cryo1 in complex with JFD03909 at 100 K | | Descriptor: | 1,10-PHENANTHROLINE, DIMETHYL SULFOXIDE, Endothiapepsin | | Authors: | Huang, C.-Y, Aumonier, S, Olieric, V, Wang, M. | | Deposit date: | 2024-04-10 | | Release date: | 2024-08-07 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Cryo2RT: a high-throughput method for room-temperature macromolecular crystallography from cryo-cooled crystals.
Acta Crystallogr D Struct Biol, 80, 2024
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