5ODO
| Crystal Structure of the Oleate hydratase of Rhodococcus erythropolis | Descriptor: | FORMIC ACID, GLYCEROL, Isomerase, ... | Authors: | Driller, R, Lorenzen, J, Waldow, A, Qoura, F, Brueck, T, Loll, B. | Deposit date: | 2017-07-06 | Release date: | 2017-11-29 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | Rhodococcus erythropolis Oleate Hydratase: a New Member in the Oleate Hydratase Family Tree - Biochemical and Structural Studies. Chemcatchem, 2017
|
|
3WZL
| ZEN lactonase | Descriptor: | Zearalenone hydrolase | Authors: | Ko, T.P, Huang, C.H, Liu, J.R, Guo, R.T. | Deposit date: | 2014-10-01 | Release date: | 2014-11-26 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal structure and substrate-binding mode of the mycoestrogen-detoxifying lactonase ZHD from Clonostachys rosea RSC ADV, 4, 2014
|
|
3WZM
| ZEN lactonase mutant complex | Descriptor: | (3S,11E)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione, Zearalenone hydrolase | Authors: | Ko, T.P, Huang, C.H, Liu, J.R, Guo, R.T. | Deposit date: | 2014-10-01 | Release date: | 2014-11-26 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Crystal structure and substrate-binding mode of the mycoestrogen-detoxifying lactonase ZHD from Clonostachys rosea RSC ADV, 4, 2014
|
|
5EKX
| DENGUE 3 NS5 METHYLTRANSFERASE BOUND TO S-ADENOSYLMETHIONINE AND FRAGMENT NB2E11 | Descriptor: | 4-chloro-5-methylbenzene-1,2-diamine, NS5 METHYLTRANSFERASE, S-ADENOSYLMETHIONINE | Authors: | Barral, K, Bricogne, G, Sharff, A. | Deposit date: | 2015-11-04 | Release date: | 2016-10-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Discovery of novel dengue virus NS5 methyltransferase non-nucleoside inhibitors by fragment-based drug design. Eur.J.Med.Chem., 125, 2016
|
|
8HUU
| Crystal structure of HCoV-NL63 main protease with S217622 | Descriptor: | 3C-like proteinase, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione | Authors: | Zeng, X.Y, Zhang, J, Li, J. | Deposit date: | 2022-12-24 | Release date: | 2023-06-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Structural basis for the inhibition of coronaviral main proteases by ensitrelvir. Structure, 31, 2023
|
|
4V0G
| JAK3 in complex with a covalent EGFR inhibitor | Descriptor: | N-[3-(2-{3-amino-6-[1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrazin-2-yl}-1H-benzimidazol-1-yl)phenyl]propanamide, TYROSINE-PROTEIN KINASE JAK3 | Authors: | Debreczeni, J.E, Hennessy, E.J, Chuaquini, C, Ashton, S, Coclough, N, Cross, D.A.E, Eberlein, C, Gingipalli, L, Klinowska, T.C.M, Orme, J.P, Sha, L, Wu, X. | Deposit date: | 2014-09-16 | Release date: | 2016-01-13 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Utilisation of Structure Based Design to Identify Novel, Irreversible Inhibitors of the Epidermal Growth Factor Receptor (Egfr) Harboring the Gatekeeper T790M Mutation To be Published
|
|
8CB1
| Crystal structure of human lysosomal acid-alpha-glucosidase, GAA, in complex with N-PNT-DNM 15 | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(phenanthren-9-ylmethoxy)pentyl]piperidine-3,4,5-triol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Sulzenbacher, G, Roig-Zamboni, V, Overkleeft, H, Artola, M. | Deposit date: | 2023-01-25 | Release date: | 2023-09-13 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Fluorescence polarisation activity-based protein profiling for the identification of deoxynojirimycin-type inhibitors selective for lysosomal retaining alpha- and beta-glucosidases. Chem Sci, 14, 2023
|
|
7NTO
| The structure of RRM domain of human TRMT2A at 1.23 A resolution | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, SODIUM ION, ... | Authors: | Witzenberger, M, Janowski, R, Davydova, E, Niessing, D. | Deposit date: | 2021-03-10 | Release date: | 2022-01-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.23 Å) | Cite: | Small-molecule modulators of TRMT2A decrease PolyQ aggregation and PolyQ-induced cell death. Comput Struct Biotechnol J, 20, 2022
|
|
8CB6
| Crystal structure of human lysosomal acid-alpha-glucosidase, GAA, in covalent complex with TAMRA tagged 1,6-Epi-cylcophellitol aziridine activity based probe | Descriptor: | (1S,2R,3R,4R,5R)-5-[8-[4-(4-azanylbutyl)-1,2,3-triazol-1-yl]octylamino]-4-(hydroxymethyl)cyclohexane-1,2,3-triol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Sulzenbacher, G, Roig-Zamboni, V, Overkleeft, H, Artola, M. | Deposit date: | 2023-01-25 | Release date: | 2023-09-13 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Fluorescence polarisation activity-based protein profiling for the identification of deoxynojirimycin-type inhibitors selective for lysosomal retaining alpha- and beta-glucosidases. Chem Sci, 14, 2023
|
|
7WX2
| CBP-BrD complexed with NEO2734 | Descriptor: | 1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethyloxy)ethyl]benzimidazol-5-yl]pyridin-2-one, CREB-binding protein | Authors: | Zeng, L, Lei, J.D. | Deposit date: | 2022-02-14 | Release date: | 2022-06-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Targeting CDCP1 gene transcription coactivated by BRD4 and CBP/p300 in castration-resistant prostate cancer. Oncogene, 41, 2022
|
|
7WWZ
| BRD4-BD1 complexed with NEO2734 | Descriptor: | 1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethyloxy)ethyl]benzimidazol-5-yl]pyridin-2-one, Isoform C of Bromodomain-containing protein 4 | Authors: | Zeng, L, Lei, J.D. | Deposit date: | 2022-02-14 | Release date: | 2022-06-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.16 Å) | Cite: | Targeting CDCP1 gene transcription coactivated by BRD4 and CBP/p300 in castration-resistant prostate cancer. Oncogene, 41, 2022
|
|
8HUV
| Crystal structure of SARS-Cov-2 main protease G15S mutant in complex with S217622 | Descriptor: | 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione | Authors: | Zeng, P, Zhang, J, Li, J. | Deposit date: | 2022-12-24 | Release date: | 2023-06-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Structural basis for the inhibition of coronaviral main proteases by ensitrelvir. Structure, 31, 2023
|
|
8I30
| Crystal structure of the SARS-CoV-2 main protease in complex with 32j | Descriptor: | (2~{R})-1-[4,4-bis(fluoranyl)cyclohexyl]carbonyl-4,4-bis(fluoranyl)-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]pyrrolidine-2-carboxamide, 3C-like proteinase nsp5, CHLORIDE ION | Authors: | Zeng, R, Huang, C, Xie, L.W, Wang, K, Liu, Y.Z, Yang, S.Y, Lei, J. | Deposit date: | 2023-01-16 | Release date: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery and structure-activity relationship studies of novel alpha-ketoamide derivatives targeting the SARS-CoV-2 main protease. Eur.J.Med.Chem., 259, 2023
|
|
2IXB
| Crystal structure of N-ACETYLGALACTOSAMINIDASE in complex with GalNAC | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-alpha-D-galactopyranose, ... | Authors: | Sulzenbacher, G, Liu, Q.P, Bourne, Y, Henrissat, B, Clausen, H. | Deposit date: | 2006-07-07 | Release date: | 2007-04-10 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Bacterial Glycosidases for the Production of Universal Red Blood Cells. Nat.Biotechnol., 25, 2007
|
|
9EYU
| Human PRMT5 in complex with AZ compound 1 | Descriptor: | (1~{S})-2-[(2-carbamimidamido-1,3-thiazol-5-yl)methyl]-~{N}-[(4-fluorophenyl)methyl]-3-oxidanylidene-1~{H}-isoindole-1-carboxamide, 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein WDR77, ... | Authors: | Debreczeni, J. | Deposit date: | 2024-04-09 | Release date: | 2024-08-14 | Last modified: | 2024-09-04 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Discovery and In Vivo Efficacy of AZ-PRMT5i-1, a Novel PRMT5 Inhibitor with High MTA Cooperativity. J.Med.Chem., 67, 2024
|
|
9EYV
| Human PRMT5 in complex with AZ compound 12 | Descriptor: | (1~{S})-~{N}-[(4-fluorophenyl)methyl]-3-oxidanylidene-2-(1~{H}-pyrrolo[3,2-b]pyridin-2-ylmethyl)-1~{H}-isoindole-1-carboxamide, 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein WDR77, ... | Authors: | Debreczeni, J. | Deposit date: | 2024-04-09 | Release date: | 2024-08-14 | Last modified: | 2024-09-04 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery and In Vivo Efficacy of AZ-PRMT5i-1, a Novel PRMT5 Inhibitor with High MTA Cooperativity. J.Med.Chem., 67, 2024
|
|
9EYW
| Human PRMT5 in complex with AZ compound 21 | Descriptor: | (3~{S})-2-[(5-azanyl-1~{H}-pyrrolo[3,2-b]pyridin-2-yl)methyl]-6-fluoranyl-1'-[(4-fluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione, 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein WDR77, ... | Authors: | Debreczeni, J. | Deposit date: | 2024-04-09 | Release date: | 2024-08-14 | Last modified: | 2024-09-04 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery and In Vivo Efficacy of AZ-PRMT5i-1, a Novel PRMT5 Inhibitor with High MTA Cooperativity. J.Med.Chem., 67, 2024
|
|
9EYX
| Human PRMT5 in complex with AZ compound 28 | Descriptor: | (3~{S})-2-[(5-azanyl-6-fluoranyl-1~{H}-pyrrolo[3,2-b]pyridin-2-yl)methyl]-6-fluoranyl-1'-[(4-fluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione, 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein WDR77, ... | Authors: | Debreczeni, J. | Deposit date: | 2024-04-09 | Release date: | 2024-08-14 | Last modified: | 2024-09-04 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery and In Vivo Efficacy of AZ-PRMT5i-1, a Novel PRMT5 Inhibitor with High MTA Cooperativity. J.Med.Chem., 67, 2024
|
|
6I2F
| Human Carbonic Anhydrase II in complex with 4-Propoxybenzenesulfonamide | Descriptor: | 4-propoxybenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2018-11-01 | Release date: | 2019-11-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.198 Å) | Cite: | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors. Acs Chem.Biol., 15, 2020
|
|
6I1U
| Human Carbonic Anhydrase II in complex with 4-Ethoxybenzenesulfonamide | Descriptor: | 4-ethoxybenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2018-10-30 | Release date: | 2019-11-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.08 Å) | Cite: | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors. Acs Chem.Biol., 15, 2020
|
|
8HVV
| Crystal structure of SARS-Cov-2 main protease S46F mutant in complex with PF07304814 | Descriptor: | 3C-like proteinase nsp5, [(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indol-2-yl)carbonylamino]-4-methyl-pentanoyl]amino]-2-oxidanylidene-4-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butyl] dihydrogen phosphate | Authors: | Zeng, X.Y, Zhang, J, Li, J. | Deposit date: | 2022-12-28 | Release date: | 2024-01-17 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Crystal structures of main protease (M pro ) mutants of SARS-CoV-2 variants bound to PF-07304814. Mol Biomed, 4, 2023
|
|
8IG8
| |
8QTL
| Aplysia californica acetylcholine-binding protein in complex with Spiroimine (-)-4 S | Descriptor: | CHLORIDE ION, ISOPROPYL ALCOHOL, Soluble acetylcholine receptor, ... | Authors: | Sulzenbacher, G, Bourne, Y, Marchot, P. | Deposit date: | 2023-10-12 | Release date: | 2024-04-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | The Cyclic Imine Core Common to the Marine Macrocyclic Toxins Is Sufficient to Dictate Nicotinic Acetylcholine Receptor Antagonism. Mar Drugs, 22, 2024
|
|
8QX2
| |
8SNB
| |