6EG7
 
 | | BbvCI B2 dimer with I3C clusters | | Descriptor: | 1,2-ETHANEDIOL, 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid, BbvCI endonuclease subunit 2, ... | | Authors: | Shen, B.W, Stoddard, B.L. | | Deposit date: | 2018-08-19 | | Release date: | 2018-11-14 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structure, subunit organization and behavior of the asymmetric Type IIT restriction endonuclease BbvCI.
Nucleic Acids Res., 47, 2019
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6EIP
 | | DYRK1A in complex with XMD8-62e | | Descriptor: | 4-[[(3~{R},7~{S})-2-cyclopentyl-9-methyl-8-oxidanylidene-2,9,12,14-tetrazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),10,12-trien-13-yl]amino]benzamide, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Rothweiler, U. | | Deposit date: | 2017-09-19 | | Release date: | 2018-08-29 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Novel Scaffolds for Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors.
J. Med. Chem., 61, 2018
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4U4C
 | | The molecular architecture of the TRAMP complex reveals the organization and interplay of its two catalytic activities | | Descriptor: | 1,2-ETHANEDIOL, ATP-dependent RNA helicase DOB1, CHLORIDE ION, ... | | Authors: | Falk, S, Weir, J.R, Hentschel, J, Reichelt, P, Bonneau, F, Conti, E. | | Deposit date: | 2014-07-23 | | Release date: | 2014-09-24 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The Molecular Architecture of the TRAMP Complex Reveals the Organization and Interplay of Its Two Catalytic Activities.
Mol.Cell, 55, 2014
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9HZ5
 | | Pre-clinical characterization of novel multi-client inhibitors of Sec61 with broad anti-tumor activity | | Descriptor: | 4-{(3S)-9-(cyclohexylmethyl)-5-[(3R,5R)-4-(3-fluoro-5-methoxyphenyl)-3,5-dimethylpiperazine-1-sulfonyl]-3-methyl-1,5,9-triazacyclododecane-1-sulfonyl}-N,N-dimethylaniline, Protein transport protein Sec61 subunit alpha, Protein transport protein Sec61 subunit beta, ... | | Authors: | Shahid, R, Paavilainen, V.O. | | Deposit date: | 2025-01-13 | | Release date: | 2025-07-16 | | Last modified: | 2025-07-30 | | Method: | ELECTRON MICROSCOPY (2.6 Å) | | Cite: | Preclinical characterization of novel multi-client inhibitors of Sec61 with broad antitumor activity.
J.Pharmacol.Exp.Ther., 392, 2025
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6EMU
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5NPZ
 | | Porcine (Sus scrofa) Major Histocompatibility Complex, class I, presenting EFEDLTFLA | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Rizkallah, P.J, Tungatt, K, Sewell, A.K. | | Deposit date: | 2017-04-19 | | Release date: | 2018-05-02 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Induction of influenza-specific local CD8 T-cells in the respiratory tract after aerosol delivery of vaccine antigen or virus in the Babraham inbred pig.
Plos Pathog., 14, 2018
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4U5J
 | | C-Src in complex with Ruxolitinib | | Descriptor: | (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Chen, Y, Duan, Y, Chen, L. | | Deposit date: | 2014-07-25 | | Release date: | 2014-09-17 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | c-Src Binds to the Cancer Drug Ruxolitinib with an Active Conformation
Plos One, 9, 2014
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5IXX
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7VDU
 | | The structure of cyclin-dependent kinase 2 (CDK2) in complex with Compound 1 | | Descriptor: | Cyclin-dependent kinase 2, [1-[3-fluoranyl-4-[(2-piperidin-4-yloxy-1,6-naphthyridin-7-yl)amino]phenyl]pyrazol-3-yl]methanol | | Authors: | Malojcic, G, Clugston, S.L, Daniels, M, Harmange, J.C, Ledeborer, M. | | Deposit date: | 2021-09-07 | | Release date: | 2022-03-09 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Discovery and Optimization of Highly Selective Inhibitors of CDK5.
J.Med.Chem., 65, 2022
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9FAF
 | | Human adenovirus type 36 fiber knob in complex with 4-O,5-N-diacetylneuraminic acid | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Fiber, ... | | Authors: | Strebl, M, Liaci, A.M, Stehle, T. | | Deposit date: | 2024-05-10 | | Release date: | 2025-01-22 | | Last modified: | 2025-02-12 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Extended receptor repertoire of an adenovirus associated with human obesity.
Plos Pathog., 21, 2025
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9IOY
 | | Isophthalate dioxygenase in complex with isophthalate | | Descriptor: | FE (II) ION, FE2/S2 (INORGANIC) CLUSTER, Rieske (2Fe-2S) domain protein, ... | | Authors: | Jangid, K, Mahto, J.K, Kumar, P. | | Deposit date: | 2024-07-10 | | Release date: | 2025-07-16 | | Last modified: | 2025-10-01 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Structure-guided engineering of an aromatic ring-hydroxylating dioxygenase for broad-spectrum phthalate degradation.
J.Bacteriol., 207, 2025
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9F8C
 | | Crystal structure of human monoacylglycerol lipase in complex with compound 7m | | Descriptor: | (4~{a}~{R},8~{a}~{R})-6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]carbonyl-4,4~{a},5,7,8,8~{a}-hexahydropyrido[4,3-b][1,4]oxazin-3-one, 1,2-ETHANEDIOL, Monoglyceride lipase, ... | | Authors: | Kuhn, B, Ritter, M, Hornsperger, B, Bell, C, Kocer, B, Rombach, D, Richter, H, Grether, U, Gobbi, L, Kuratli, M, Collin, L, Benz, J. | | Deposit date: | 2024-05-06 | | Release date: | 2025-01-22 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Structure-Guided Discovery of cis -Hexahydro-pyrido-oxazinones as Reversible, Drug-like Monoacylglycerol Lipase Inhibitors.
J.Med.Chem., 67, 2024
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5AHR
 | | Crystal structure of human DNA cross-link repair 1A, crystal form B | | Descriptor: | 1,2-ETHANEDIOL, DNA CROSS-LINK REPAIR 1A PROTEIN, ZINC ION | | Authors: | Allerston, C.K, Newman, J.A, Vollmar, M, Goubin, S, Forese, D.S, Chaikuad, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2015-02-06 | | Release date: | 2015-02-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | The Structures of the Snm1A and Snm1B/Apollo Nuclease Domains Reveal a Potential Basis for Their Distinct DNA Processing Activities.
Nucleic Acids Res., 43, 2015
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7Z39
 | | Structure of Belumosudil bound to CK2alpha | | Descriptor: | 2-[3-[4-(1~{H}-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-~{N}-propan-2-yl-ethanamide, ACETATE ION, Casein kinase II subunit alpha, ... | | Authors: | Brear, P, Hyvonen, M. | | Deposit date: | 2022-03-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structure of the Rho-associated coiled-coil kinase 2 inhibitor belumosudil bound to CK2 alpha.
Acta Crystallogr.,Sect.F, 78, 2022
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5NGG
 | | Crystal structure of the subclass B3 metallo-beta-lactamase BJP-1 in complex with acetate anion | | Descriptor: | ACETATE ION, Blr6230 protein, ZINC ION | | Authors: | Pozzi, C, Di Pisa, F, Benvenuti, M, Mangani, S. | | Deposit date: | 2017-03-17 | | Release date: | 2017-09-27 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Boric acid and acetate anion binding to subclass B3 metallo-Beta-lactamase BJP-1 provides clues for mechanism of action and inhibitor design
Inorg.Chim.Acta., 2017
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8TCC
 | | GTP Cyclohydrolase-IB with dehydrocostus lactone | | Descriptor: | 1,2-ETHANEDIOL, GTP cyclohydrolase FolE2, MANGANESE (II) ION, ... | | Authors: | McWhorter, K.L, Amaya Lopez, C.Y, Davis, K.M. | | Deposit date: | 2023-06-30 | | Release date: | 2024-07-03 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Combatting melioidosis with chemical synthetic lethality.
Proc.Natl.Acad.Sci.USA, 121, 2024
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8XWU
 | | Crystal structure of human 8-oxoguanine glycosylase K249H mutant bound to the reaction intermediate derived from the crystal soaked into the solution at pH 4.0 under 277 K for 24 hourss | | Descriptor: | DNA (5'-D(*AP*GP*CP*GP*TP*CP*CP*A)-3'), DNA (5'-D(P*GP*GP*TP*AP*GP*AP*CP*CP*TP*GP*GP*AP*CP*GP*C)-3'), DNA (5'-D(P*GP*TP*CP*TP*AP*CP*C)-3'), ... | | Authors: | Unno, M, Koga, M, Minowa, N, Komuro, S, Tanaka, Y. | | Deposit date: | 2024-01-16 | | Release date: | 2025-07-23 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Capturing a glycosylase reaction intermediate in DNA repair by freeze-trapping of a pH-responsive hOGG1 mutant.
Nucleic Acids Res., 53, 2025
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8XXG
 | | Crystal structure of human 8-oxoguanine glycosylase K249H mutant bound to the reaction intermediate derived from the crystal soaked into the solution at pH 4.0 under 277 K for 2.5 hours | | Descriptor: | DNA (5'-D(*AP*GP*CP*GP*TP*CP*CP*A)-3'), DNA (5'-D(*GP*GP*TP*AP*GP*AP*CP*CP*TP*GP*GP*AP*CP*GP*C)-3'), DNA (5'-D(P*GP*TP*CP*TP*AP*CP*C)-3'), ... | | Authors: | Unno, M, Koga, M, Minowa, N, Tanaka, Y. | | Deposit date: | 2024-01-18 | | Release date: | 2025-07-23 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Capturing a glycosylase reaction intermediate in DNA repair by freeze-trapping of a pH-responsive hOGG1 mutant.
Nucleic Acids Res., 53, 2025
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5NHY
 | | BAY-707 in complex with MTH1 | | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, GLYCEROL, SULFATE ION, ... | | Authors: | Ellermann, M, Eheim, A, Giese, A, Bunse, S, Nowak-Reppel, K, Neuhaus, R, Weiske, J, Quanz, M, Glasauer, A, Meyer, H, Queisser, N, Irlbacher, H, Bader, B, Rahm, F, Viklund, J, Andersson, M, Ericsson, U, Ginman, T, Forsblom, R, Lindstrom, J, Silvander, C, Tresaugues, L, Gorjanacz, M. | | Deposit date: | 2017-03-22 | | Release date: | 2017-07-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Novel Class of Potent and Cellularly Active Inhibitors Devalidates MTH1 as Broad-Spectrum Cancer Target.
ACS Chem. Biol., 12, 2017
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5I2Q
 | | Structure of EF-hand containing protein | | Descriptor: | CALCIUM ION, EF-hand domain-containing protein D2 | | Authors: | Park, K.R, Kwon, M.S, An, J.Y, Lee, J.G, Youn, H.S, Lee, Y, Kang, J.Y, Kim, T.G, Lim, J.J, Park, J.S, Lee, S.H, Song, W.K, Cheong, H, Jun, C, Eom, S.H. | | Deposit date: | 2016-02-09 | | Release date: | 2016-12-28 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.935 Å) | | Cite: | Structural implications of Ca(2+)-dependent actin-bundling function of human EFhd2/Swiprosin-1.
Sci Rep, 6, 2016
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8XXK
 | | Crystal structure of human 8-oxoguanine glycosylase K249H mutant bound to the reaction intermediate derived from the crystal soaked into the solution at pH 4.0 under 298 K for 3 weeks | | Descriptor: | DNA (5'-D(*AP*GP*CP*GP*TP*CP*CP*A)-3'), DNA (5'-D(*GP*GP*TP*AP*GP*AP*CP*CP*TP*GP*GP*AP*CP*GP*C)-3'), DNA (5'-D(P*GP*TP*CP*TP*AP*CP*C)-3'), ... | | Authors: | Unno, M, Koga, M, Minowa, N, Komuro, S, Tanaka, Y. | | Deposit date: | 2024-01-18 | | Release date: | 2025-07-23 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Capturing a glycosylase reaction intermediate in DNA repair by freeze-trapping of a pH-responsive hOGG1 mutant.
Nucleic Acids Res., 53, 2025
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9N88
 | | PROTAC-induced IRE1 ternary complex | | Descriptor: | 3-methyl-N-(5-{4-[(1r,4S)-4-{[7-oxo-8-(propan-2-yl)-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino}cyclohexyl]piperazin-1-yl}pentanoyl)-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide, Elongin-B peptide, Elongin-C, ... | | Authors: | Du, J, Johnson, M, Azumaya, C, Rohou, A, Hsu, P.L, Ashkenazi, A. | | Deposit date: | 2025-02-07 | | Release date: | 2025-11-05 | | Method: | ELECTRON MICROSCOPY (2.6 Å) | | Cite: | PROTAC-induced IRE1 ternary complex
To Be Published
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5NEL
 | | Crystal structure of the polysaccharide deacetylase Bc1974 from Bacillus cereus in complex with ThiametG | | Descriptor: | (3AR,5R,6S,7R,7AR)-2-(ETHYLAMINO)-5-(HYDROXYMETHYL)-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Andreou, A, Giastas, P, Eliopoulos, E.E. | | Deposit date: | 2017-03-10 | | Release date: | 2018-02-21 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.734 Å) | | Cite: | Structures of the Peptidoglycan N-Acetylglucosamine Deacetylase Bc1974 and Its Complexes with Zinc Metalloenzyme Inhibitors.
Biochemistry, 57, 2018
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6D6M
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6BRU
 | | Crystal Structure of the Human vaccinia-related kinase bound to a (S)-2-phenylaminopteridinone inhibitor | | Descriptor: | (7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7,8-trimethyl-7,8-dihydropteridin-6(5H)-one, 1,2-ETHANEDIOL, SULFATE ION, ... | | Authors: | Counago, R.M, dos Reis, C.V, de Souza, G.P, Aquino, B, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-12-01 | | Release date: | 2017-12-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structure of the Human vaccinia-related kinase bound to a (S)-2-phenylaminopteridinone inhibitor
To Be Published
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