6O5K
 
 | | Murine TRIM28 Bbox1 domain | | Descriptor: | Transcription intermediary factor 1-beta, ZINC ION | | Authors: | Sun, Y, Keown, J.R, Goldstone, D.C. | | Deposit date: | 2019-03-03 | | Release date: | 2019-06-19 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A Dissection of Oligomerization by the TRIM28 Tripartite Motif and the Interaction with Members of the Krab-ZFP Family.
J.Mol.Biol., 431, 2019
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8BMV
 | | Ligand binding domain of the P. Putida receptor McpH in complex with Uric acid | | Descriptor: | Methyl-accepting chemotaxis protein McpH, URIC ACID | | Authors: | Gavira, J.A, Krell, T, Fernandez, M, Martinez-Rodriguez, S. | | Deposit date: | 2022-11-11 | | Release date: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Ubiquitous purine sensor modulates diverse signal transduction pathways in bacteria.
Nat Commun, 15, 2024
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7NA0
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7RVO
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI13 | | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-L-valyl-3-cyclopropyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide | | Authors: | Yang, K, Sankaran, B, Liu, W. | | Deposit date: | 2021-08-19 | | Release date: | 2022-07-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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6O5Z
 | | Crystal Structure of the human MLKL pseudokinase domain bound to compound 2 | | Descriptor: | 1,2-ETHANEDIOL, 1-[2-fluoranyl-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl]amino]phenyl]urea, Mixed lineage kinase domain-like protein | | Authors: | Cowan, A.D, Murphy, J.M, Pierotti, C.L, Lessene, G.L, Czabotar, P.E. | | Deposit date: | 2019-03-04 | | Release date: | 2020-09-16 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.285 Å) | | Cite: | Potent Inhibition of Necroptosis by Simultaneously Targeting Multiple Effectors of the Pathway.
Acs Chem.Biol., 15, 2020
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6L9H
 | | The Human Telomeric Nucleosome Displays Distinct Structural and Dynamic Properties | | Descriptor: | Histone H2A type 1-B/E, Histone H2B type 1-K, Histone H3.1, ... | | Authors: | Soman, A, Liew, C.W, Teo, H.L, Berezhnoy, N, Korolev, N, Rhodes, D, Nordenskiold, L. | | Deposit date: | 2019-11-10 | | Release date: | 2020-04-22 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The human telomeric nucleosome displays distinct structural and dynamic properties.
Nucleic Acids Res., 48, 2020
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7NPI
 | | Crystal structure of Mindy2 (C266A) in complex with Lys48-linked penta-ubiquitin (K48-Ub5) | | Descriptor: | CHLORIDE ION, Polyubiquitin-C, SODIUM ION, ... | | Authors: | Lange, S.M, Armstrong, L.A, Kulathu, Y. | | Deposit date: | 2021-02-26 | | Release date: | 2021-09-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Mechanism of activation and regulation of deubiquitinase activity in MINDY1 and MINDY2.
Mol.Cell, 81, 2021
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5ZSG
 | | Crystal structure of monkey TLR7 in complex with gardiquimod | | Descriptor: | 1-{4-amino-2-[(ethylamino)methyl]-1H-imidazo[4,5-c]quinolin-1-yl}-2-methylpropan-2-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhang, Z, Ohto, U, Shimizu, T. | | Deposit date: | 2018-04-28 | | Release date: | 2019-01-30 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural Analyses of Toll-like Receptor 7 Reveal Detailed RNA Sequence Specificity and Recognition Mechanism of Agonistic Ligands.
Cell Rep, 25, 2018
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4Z8N
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6LFE
 | | Rat-COMT, Nitecapone,SAM and Mg bond | | Descriptor: | 3-(3,4-dihydroxy-5-nitrobenzylidene)pentane-2,4-dione, Catechol O-methyltransferase, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Takebe, K, Iijima, H, Suzuki, M. | | Deposit date: | 2019-12-02 | | Release date: | 2020-03-04 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal Structure of Catechol O-Methyltransferase Complexed with Nitecapone.
Chem Pharm Bull (Tokyo), 68, 2020
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7S7A
 | | Crystal structure of CDK2 liganded with compound EF3019 | | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(2H-indazol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid, Cyclin-dependent kinase 2 | | Authors: | Sun, L, Schonbrunn, E. | | Deposit date: | 2021-09-15 | | Release date: | 2022-09-28 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice.
J.Med.Chem., 66, 2023
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8OVU
 | | Human titin immunoglobulin-like 21 domain | | Descriptor: | MAGNESIUM ION, Titin | | Authors: | Martinez-Martin, I, Crousilles, A, Mortensen, S.A, Alegre-Cebollada, J, Wilmanns, M. | | Deposit date: | 2023-04-26 | | Release date: | 2023-11-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Titin domains with reduced core hydrophobicity cause dilated cardiomyopathy.
Cell Rep, 42, 2023
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4Z91
 | | ELIC cocrystallized with isofluorane in a desensitized state | | Descriptor: | (2R)-2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane, 1.7.6 3-bromanylpropan-1-amine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Chen, Q, Kinde, M.N, Arjunan, P, Cohen, A, Xu, Y, Tang, P. | | Deposit date: | 2015-04-09 | | Release date: | 2015-09-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.3915 Å) | | Cite: | Direct Pore Binding as a Mechanism for Isoflurane Inhibition of the Pentameric Ligand-gated Ion Channel ELIC.
Sci Rep, 5, 2015
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6ADG
 | | Crystal Structures of IDH1 R132H in complex with AG-881 | | Descriptor: | 6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine, Isocitrate dehydrogenase [NADP] cytoplasmic, MAGNESIUM ION, ... | | Authors: | Ma, R, Yun, C.H. | | Deposit date: | 2018-08-01 | | Release date: | 2018-09-05 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal structures of pan-IDH inhibitor AG-881 in complex with mutant human IDH1 and IDH2
Biochem. Biophys. Res. Commun., 503, 2018
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8OWZ
 | | Crystal structure of human Sirt2 in complex with a triazole-based SirReal | | Descriptor: | (R,R)-2,3-BUTANEDIOL, 1,2-ETHANEDIOL, 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-(2-methoxyethyl)-1,2,3-triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]ethanamide, ... | | Authors: | Friedrich, F, Zhang, L, Schiedel, M, Einsle, O, Jung, M. | | Deposit date: | 2023-04-28 | | Release date: | 2023-11-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Development of First-in-Class Dual Sirt2/HDAC6 Inhibitors as Molecular Tools for Dual Inhibition of Tubulin Deacetylation.
J.Med.Chem., 66, 2023
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7NOY
 | | Crystal structure of the heterocyclic toxin methyltransferase from Mycobacterium tuberculosis in complex with substrate 1-hydroxyquinolin-4(1H)-one | | Descriptor: | 1-oxidanylquinolin-4-one, S-ADENOSYL-L-HOMOCYSTEINE, SODIUM ION, ... | | Authors: | Denkhaus, L, Sartor, P, Einsle, O, Gerhardt, S, Fetzner, S. | | Deposit date: | 2021-02-26 | | Release date: | 2021-09-22 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural basis of O-methylation of (2-heptyl-)1-hydroxyquinolin-4(1H)-one and related compounds by the heterocyclic toxin methyltransferase Rv0560c of Mycobacterium tuberculosis.
J.Struct.Biol., 213, 2021
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7SGG
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6O8A
 | | Thaumatin native-SAD structure determined at 5 keV from microcrystals | | Descriptor: | L(+)-TARTARIC ACID, Thaumatin-1 | | Authors: | Guo, G, Zhu, P, Fuchs, M.R, Shi, W, Andi, B, Gao, Y, Hendrickson, W.A, McSweeney, S, Liu, Q. | | Deposit date: | 2019-03-09 | | Release date: | 2019-05-08 | | Last modified: | 2019-12-18 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Synchrotron microcrystal native-SAD phasing at a low energy.
Iucrj, 6, 2019
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6UEW
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7RVS
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI19 | | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-3-methyl-L-valyl-3-cyclopropyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide | | Authors: | Yang, K, Liu, W. | | Deposit date: | 2021-08-19 | | Release date: | 2022-07-20 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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4ZKL
 | | Crystal structure of human histidine triad nucleotide-binding protein 1 (hHINT1) complexed with JB419 (AP4A analog) | | Descriptor: | (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-[[(2S)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphoryl]oxy-2-oxidanyl-propoxy]-sulfanyl-phosphoryl]oxyethyl]oxolane-3,4-diol, ADENOSINE MONOPHOSPHATE, Histidine triad nucleotide-binding protein 1 | | Authors: | Dolot, R.M, Kaczmarek, R, Seda, A, Krakowiak, A, Baraniak, J, Nawrot, B. | | Deposit date: | 2015-04-30 | | Release date: | 2016-03-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Crystallographic studies of the complex of human HINT1 protein with a non-hydrolyzable analog of Ap4A.
Int.J.Biol.Macromol., 87, 2016
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7V8P
 | | Crystal Structure of the MukE dimer | | Descriptor: | Chromosome partition protein MukE | | Authors: | Qian, J.W, Guo, L. | | Deposit date: | 2021-08-23 | | Release date: | 2022-01-05 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Crystal structure of the chromosome partition protein MukE homodimer.
Biochem.Biophys.Res.Commun., 589, 2021
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6O8D
 | | Anti-CD28xCD3 CODV Fab bound to CD28 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Anti-CD28xCD3 CODV Fab Heavy chain, ... | | Authors: | Lord, D.M, Wei, R.R. | | Deposit date: | 2019-03-09 | | Release date: | 2019-11-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.547 Å) | | Cite: | Trispecific antibodies enhance the therapeutic efficacy of tumor-directed T cells through T cell receptor co-stimulation
To Be Published
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6LH1
 | | Crystal structure of a cysteine-pair mutant (Y113C-P190C) of a bacterial bile acid transporter trapped in an outward-facing conformation | | Descriptor: | 2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CITRIC ACID, Transporter, ... | | Authors: | Wang, X, Lyu, Y, Ji, Y, Sun, Z, Zhou, X. | | Deposit date: | 2019-12-06 | | Release date: | 2020-12-09 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.861 Å) | | Cite: | An engineered disulfide bridge traps and validates an outward-facing conformation in a bile acid transporter.
Acta Crystallogr D Struct Biol, 77, 2021
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5ZWK
 | | Crystal structure of Human liver fructose-1,6-bisphoaphatase complex with fructose-1,6-bisphophate and AMP | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, ADENOSINE MONOPHOSPHATE, Fructose-1,6-bisphosphatase 1, ... | | Authors: | Yunyuan, H, Zeyuan, G, Junjie, Y, Ping, Y, Jian, W. | | Deposit date: | 2018-05-15 | | Release date: | 2019-05-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.104 Å) | | Cite: | Location of FBPase catalytic metal binding site: a combined experimental and theoretical study
To Be Published
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