7KXP
 
 | | BTK1 SOAKED WITH COMPOUND 25 | | Descriptor: | 3-tert-butyl-N-[(1S)-6-{2-[3-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | | Authors: | Viacava Follis, A. | | Deposit date: | 2020-12-04 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 40, 2021
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5ULI
 | | Crystal Structure of mouse DXO in complex with (3'-NADP)+ and calcium ion | | Descriptor: | CALCIUM ION, Decapping and exoribonuclease protein, [[(2R,3S,4R,5R)-5-(3-aminocarbonyl-4H-pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate | | Authors: | Doamekpor, S.K, Tong, L. | | Deposit date: | 2017-01-24 | | Release date: | 2017-05-17 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | 5' End Nicotinamide Adenine Dinucleotide Cap in Human Cells Promotes RNA Decay through DXO-Mediated deNADding.
Cell, 168, 2017
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7W10
 | | UGT74AN2 | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Glycosyltransferase, URIDINE-5'-DIPHOSPHATE, ... | | Authors: | Wei, H, Long, F. | | Deposit date: | 2021-11-18 | | Release date: | 2022-03-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Functional and Structural Dissection of a Plant Steroid 3-O-Glycosyltransferase Facilitated the Engineering Enhancement of Sugar Donor Promiscuity
Acs Catalysis, 2022
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8PIE
 | | Crystal structure of the human nucleoside diphosphate kinase B domain in complex with the product AT-8500 formed by catalysis of compound AT-9010 | | Descriptor: | GLYCEROL, Nucleoside diphosphate kinase B, [(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methyl phosphono hydrogen phosphate | | Authors: | Feracci, M, Chazot, A, Ferron, F, Alvarez, K, Canard, B. | | Deposit date: | 2023-06-21 | | Release date: | 2024-07-31 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The activation cascade of the broad-spectrum antiviral bemnifosbuvir characterized at atomic resolution.
Plos Biol., 22, 2024
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8BBX
 | | Structure of prolyl endoprotease from Aspergillus niger CBS 109712 in space group C222(1) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Endoprotease endo-Pro, TETRAETHYLENE GLYCOL, ... | | Authors: | Pijning, T, Vujicic-Zagar, A, Van der Laan, J.M, De Jong, R.M, Dijkstra, B.W. | | Deposit date: | 2022-10-14 | | Release date: | 2023-12-20 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural and time-resolved mechanistic investigations of protein hydrolysis by the acidic proline-specific endoprotease from Aspergillus niger.
Protein Sci., 33, 2024
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7W1B
 | | Glycosyltransferase | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DIGITOXIGENIN, Glycosyltransferase, ... | | Authors: | Wei, H, Feng, L. | | Deposit date: | 2021-11-19 | | Release date: | 2022-03-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Functional and Structural Dissection of a Plant Steroid 3-O-Glycosyltransferase Facilitated the Engineering Enhancement of Sugar Donor Promiscuity
Acs Catalysis, 2022
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9NU6
 | | SARS-CoV-2 main protease with inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3C-like proteinase nsp5, ... | | Authors: | Dougan, D.R. | | Deposit date: | 2025-03-19 | | Release date: | 2025-10-22 | | Last modified: | 2025-11-05 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Highly Potent Noncovalent Inhibitors of SARS-CoV-2 Main Protease through Computer-Aided Drug Design.
J.Med.Chem., 68, 2025
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5G6V
 | | Crystal structure of the PCTAIRE1 kinase in complex with inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide, CYCLIN-DEPENDENT KINASE 16 | | Authors: | Dixon-Clarke, S.E, Galan Bartual, S, Elkins, J, Savitsky, P, Kopec, J, Mackenzie, A, Tallant, C, Heroven, C, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A. | | Deposit date: | 2016-08-16 | | Release date: | 2016-11-23 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure and inhibitor specificity of the PCTAIRE-family kinase CDK16.
Biochem.J., 474, 2017
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9MKD
 | | Crystal structure of MALT1 in complex with an allosteric inhibitor | | Descriptor: | (9R)-2-chloro-N-[5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl]-8,8-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a]pyrrolo[2,3-e]pyrimidine-6-carboxamide, CALCIUM ION, Mucosa-associated lymphoid tissue lymphoma translocation protein 1, ... | | Authors: | Bell, J.A. | | Deposit date: | 2024-12-17 | | Release date: | 2025-10-29 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Accelerated In Silico Discovery of SGR-1505 : A Potent MALT1 Allosteric Inhibitor for the Treatment of Mature B-Cell Malignancies.
J.Med.Chem., 2025
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7KVX
 | | Structure of hSTING in complex with novel carbocyclic pyrimidine CDN 1 | | Descriptor: | (2R,5R,7R,8R,10R,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-16-hydroxy-14-[(pyrimidin-4-yl)amino]-2,10-disulfanyldecahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione, Stimulator of interferon genes protein | | Authors: | Skene, R. | | Deposit date: | 2020-11-29 | | Release date: | 2021-06-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Identification of Novel Carbocyclic Pyrimidine Cyclic Dinucleotide STING Agonists for Antitumor Immunotherapy Using Systemic Intravenous Route.
J.Med.Chem., 64, 2021
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4Z09
 | | Crystal structure of FVO strain Plasmodium falciparum AMA1 in complex with the RON2hp [Thr2040Ala] peptide | | Descriptor: | Apical membrane antigen 1, GLYCEROL, Rhoptry neck protein 2 | | Authors: | Wang, G, McGowan, S, Norton, R.S, Scanlon, M.J. | | Deposit date: | 2015-03-26 | | Release date: | 2016-08-03 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Activity Studies of beta-Hairpin Peptide Inhibitors of the Plasmodium falciparum AMA1-RON2 Interaction.
J.Mol.Biol., 428, 2016
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7KYS
 | | Crystal structure of human BCCIP beta (Native2) | | Descriptor: | 1,2-ETHANEDIOL, BRCA2 and CDKN1A-interacting protein, DI(HYDROXYETHYL)ETHER | | Authors: | Choi, W.S, Liu, B, Shen, Z, Yang, W. | | Deposit date: | 2020-12-08 | | Release date: | 2021-06-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure of human BCCIP and implications for binding and modification of partner proteins.
Protein Sci., 30, 2021
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1WYK
 | | SINDBIS VIRUS CAPSID PROTEIN (114-264) | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, FORMYL GROUP, SINDBIS VIRUS CAPSID PROTEIN | | Authors: | Lee, S, Kuhn, R.J, Rossmann, M.G. | | Deposit date: | 1998-01-12 | | Release date: | 1998-04-29 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Probing the potential glycoprotein binding site of sindbis virus capsid protein with dioxane and model building.
Proteins, 33, 1998
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3BRJ
 | | Crystal structure of mannitol operon repressor (MtlR) from Vibrio parahaemolyticus RIMD 2210633 | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Mannitol operon repressor | | Authors: | Tan, K, Zhou, M, Moy, S, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2007-12-21 | | Release date: | 2008-01-15 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | The mannitol operon repressor MtlR belongs to a new class of transcription regulators in bacteria.
J.Biol.Chem., 284, 2009
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4HET
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7L28
 | | Crystal structure of the catalytic domain of human PDE3A bound to Trequinsin | | Descriptor: | (2E)-9,10-dimethoxy-3-methyl-2-[(2,4,6-trimethylphenyl)imino]-2,3,6,7-tetrahydro-4H-pyrimido[6,1-a]isoquinolin-4-one, ACETATE ION, MAGNESIUM ION, ... | | Authors: | Horner, S.W, Garvie, C. | | Deposit date: | 2020-12-16 | | Release date: | 2021-06-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure of PDE3A-SLFN12 complex reveals requirements for activation of SLFN12 RNase.
Nat Commun, 12, 2021
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8Q13
 | | Endothiapepsin in complex with ligand (3R,5R)-5-(3-(2-amino-4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)pyrrolidin-3-ol (CBWS-SE-168) | | Descriptor: | (3~{R},5~{R})-5-[3-[2-azanyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, ... | | Authors: | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | | Deposit date: | 2023-07-29 | | Release date: | 2024-08-07 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
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6V77
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7KWE
 | | Crystal structure of the catalytic domain of human PDE3A bound to DNMDP | | Descriptor: | (4~{R})-3-[4-(diethylamino)-3-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]-4-methyl-4,5-dihydro-1~{H}-pyridazin-6-one, ACETATE ION, MAGNESIUM ION, ... | | Authors: | Horner, S.W, Garvie, C. | | Deposit date: | 2020-11-30 | | Release date: | 2021-06-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of PDE3A-SLFN12 complex reveals requirements for activation of SLFN12 RNase.
Nat Commun, 12, 2021
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8Q11
 | | Endothiapepsin in complex with ligand (3R,5R)-5-(3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)pyrrolidin-3-ol (CBWS-SE-126) | | Descriptor: | (3~{R},5~{R})-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | | Deposit date: | 2023-07-29 | | Release date: | 2024-08-07 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
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7L6D
 | | Crystal structure of the second bromodomain (BD2) of human BRD2 bound to bromosporine | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, Bromosporine, ... | | Authors: | Karim, M.R, Bikowitz, M.J, Chan, A, Schonbrunn, E. | | Deposit date: | 2020-12-23 | | Release date: | 2021-06-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
J.Med.Chem., 64, 2021
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3WCH
 | | The complex structure of HsSQS wtih ligand BPH1237 | | Descriptor: | Squalene synthase, hydrogen [(1R)-2-(3-decyl-1H-imidazol-3-ium-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonate | | Authors: | Shang, N, Li, Q, Ko, T.P, Chan, H.C, Huang, C.H, Ren, F, Zheng, Y, Zhu, Z, Chen, C.C, Guo, R.T. | | Deposit date: | 2013-05-27 | | Release date: | 2014-06-18 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Squalene synthase as a target for Chagas disease therapeutics.
Plos Pathog., 10, 2014
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5VBZ
 | | Crystal Structure of Small Molecule Disulfide 2C07 Bound to H-Ras M72C GppNHp | | Descriptor: | 1-(4-methoxyphenyl)-N-(3-sulfanylpropyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide, GTPase HRas, MAGNESIUM ION, ... | | Authors: | Gentile, D.R, Jenkins, M.L, Moss, S.M, Burke, J.E, Shokat, K.M. | | Deposit date: | 2017-03-30 | | Release date: | 2017-10-25 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Ras Binder Induces a Modified Switch-II Pocket in GTP and GDP States.
Cell Chem Biol, 24, 2017
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7L99
 | | Crystal structure of BRDT bromodomain 2 in complex with CDD-1302 | | Descriptor: | Bromodomain testis-specific protein, N-[3-(acetylamino)-4-methylphenyl]-3-(4-amino-2-methylphenyl)-1-methyl-1H-indazole-5-carboxamide, O-(O-(2-AMINOPROPYL)-O'-(2-METHOXYETHYL)POLYPROPYLENE GLYCOL 500) | | Authors: | Sharma, R, Yu, Z, Ku, A.F, Anglin, J.L, Ucisik, M.N, Faver, J.C, Sankaran, B, Kim, C, Matzuk, M.M. | | Deposit date: | 2021-01-03 | | Release date: | 2021-06-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery and characterization of bromodomain 2-specific inhibitors of BRDT.
Proc.Natl.Acad.Sci.USA, 118, 2021
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9EWG
 | | DNA Polymerase Lambda I493K, TTP:At Ca2+ Ground State Ternary Complex | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, DNA polymerase lambda, ... | | Authors: | Nourisson, A, Haouz, A, Missoury, S, Delarue, M. | | Deposit date: | 2024-04-03 | | Release date: | 2025-07-23 | | Last modified: | 2025-09-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Fidelity, specialization, and evolution of Paramecium PolX DNA polymerases involved in programmed double-strand break DNA repair.
Nucleic Acids Res., 53, 2025
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