8W3X
| Crystal structure of IRAK4 in complex with compound 6 | Descriptor: | 7-ethoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide, Interleukin-1 receptor-associated kinase 4 | Authors: | Han, S, Knafels, J.D. | Deposit date: | 2024-02-22 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.765 Å) | Cite: | In Retrospect: Root-Cause Analysis of Structure-Activity Relationships in IRAK4 Inhibitor Zimlovisertib (PF-06650833). Acs Med.Chem.Lett., 15, 2024
|
|
8W3W
| Crystal structure of IRAK4 in complex with compound 4 | Descriptor: | 7-methoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide, Interleukin-1 receptor-associated kinase 4 | Authors: | Han, S, Knafels, J.D. | Deposit date: | 2024-02-22 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.976 Å) | Cite: | In Retrospect: Root-Cause Analysis of Structure-Activity Relationships in IRAK4 Inhibitor Zimlovisertib (PF-06650833). Acs Med.Chem.Lett., 15, 2024
|
|
8VXD
| |
9BIK
| Crystal structure of inhibitor 1 bound to HPK1 | Descriptor: | (1S,2S)-N-[(6P)-8-amino-6-(4-methylpyridin-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide, 1,2-ETHANEDIOL, Mitogen-activated protein kinase kinase kinase kinase 1 | Authors: | Kiefer, J.T, Tellis, J.C, Chan, B.K, Wang, W, Wu, P, Siu, M, Heffron, T.P, Choo, E.F. | Deposit date: | 2024-04-23 | Release date: | 2024-10-02 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Discovery of GNE-6893, a Potent, Selective, Orally Bioavailable Small Molecule Inhibitor of HPK1. Acs Med.Chem.Lett., 15, 2024
|
|
5HDR
| Crystal structure of a bacterial fucosidase with iminocyclitol (2S,3S,4R,5S)-3,4-dihydroxy-2-ethynyl-5-methylpyrrolidine | Descriptor: | Alpha-L-fucosidase, IMIDAZOLE, SULFATE ION, ... | Authors: | Wright, D.W, Davies, G.J. | Deposit date: | 2016-01-05 | Release date: | 2016-02-03 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of a bacterial fucosidase with iminocyclitol (2S,3S,4R,5S)-3,4-dihydroxy-2-ethynyl-5-methylpyrrolidine To Be Published
|
|
8VXF
| Structure of Casein kinase I isoform delta (CK1d) complexed with inhibitor 15 | Descriptor: | (2P,3P,8S)-2-(5-fluoropyridin-2-yl)-6,6-dimethyl-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine, Casein kinase I isoform delta | Authors: | Thompson, A.A, Milligan, C.M, Sharma, S. | Deposit date: | 2024-02-04 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Structure-Based Optimization of Selective and Brain Penetrant CK1 delta Inhibitors for the Treatment of Circadian Disruptions. Acs Med.Chem.Lett., 15, 2024
|
|
5HFQ
| Crystal structure of the second bromodomain Q443H mutant of human BRD2 | Descriptor: | Bromodomain-containing protein 2 | Authors: | Tallant, C, Lori, C, Pasquo, A, Chiaraluce, R, Consalvi, V, Fonseca, M, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S. | Deposit date: | 2016-01-07 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Crystal structure of the second bromodomain Q443H mutant of human BRD2 To Be Published
|
|
8VXE
| Structure of p38 alpha (Mitogen-activated protein kinase 14) complexed with inhibitor 6 | Descriptor: | (4M)-4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine, Mitogen-activated protein kinase 14 | Authors: | Blaesse, M, Steinbacher, S, Shaffer, P.L, Sharma, S, Thompson, A.A. | Deposit date: | 2024-02-04 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structure-Based Optimization of Selective and Brain Penetrant CK1 delta Inhibitors for the Treatment of Circadian Disruptions. Acs Med.Chem.Lett., 15, 2024
|
|
7KRE
| Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 4-((6-cyanonaphthalen-1-yl)oxy)-3-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenyl sulfurofluoridate (JLJ704) | Descriptor: | 4-[(6-cyanonaphthalen-1-yl)oxy]-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ... | Authors: | Bertoletti, N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2020-11-19 | Release date: | 2021-01-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.728 Å) | Cite: | Covalent Inhibition of Wild-Type HIV-1 Reverse Transcriptase Using a Fluorosulfate Warhead. Acs Med.Chem.Lett., 12, 2021
|
|
9BRX
| SARS-CoV-2 Papain-like Protease (PLpro) with Fragment 10 | Descriptor: | (4R)-N-(2,4-dimethylphenyl)-7-methyl[1,2,4]triazolo[4,3-a]pyrimidin-5-amine, Papain-like protease nsp3, SULFATE ION, ... | Authors: | Amporndanai, K, Zhao, B, Fesik, S.W. | Deposit date: | 2024-05-11 | Release date: | 2024-07-31 | Last modified: | 2024-09-04 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Fragment-Based Screen of SARS-CoV-2 Papain-like Protease (PL pro ). Acs Med.Chem.Lett., 15, 2024
|
|
9BJ1
| Crystal structure of inhibitor GNE-6893 bound to HPK1 | Descriptor: | (4S,5R,7R,11aP)-10-{[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl}-N~3~-methyl-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide, (9S)-2-{[(6P)-8-amino-6-(5-amino-4-methylpyridin-3-yl)-7-fluoroisoquinolin-3-yl]amino}-6-methyl-5,6-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7(8H)-one, 1,2-ETHANEDIOL, ... | Authors: | Kiefer, J.R, Tellis, J.C, Chan, B.K, Wang, W, Wu, P, Choo, E.F, Heffron, T.P, Wei, B, Siu, M. | Deposit date: | 2024-04-24 | Release date: | 2024-10-02 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Discovery of GNE-6893, a Potent, Selective, Orally Bioavailable Small Molecule Inhibitor of HPK1. Acs Med.Chem.Lett., 15, 2024
|
|
5HEM
| Crystal structure of the N-terminus D161Y bromodomain mutant of human BRD2 | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Bromodomain-containing protein 2, ... | Authors: | Tallant, C, Lori, C, Pasquo, A, Chiaraluce, R, Consalvi, V, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S. | Deposit date: | 2016-01-06 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Crystal structure of the N-terminus D161Y bromodomain mutant of human BRD2 To Be Published
|
|
9F9A
| Crystal structure of MUS81-EME1 bound by compound 12. | Descriptor: | 2-naphthalen-2-yl-5-oxidanyl-6-oxidanylidene-1H-pyrimidine-4-carboxylic acid, Crossover junction endonuclease EME1, Crossover junction endonuclease MUS81, ... | Authors: | Collie, G.W. | Deposit date: | 2024-05-07 | Release date: | 2024-06-19 | Last modified: | 2024-07-31 | Method: | X-RAY DIFFRACTION (2.911 Å) | Cite: | Fragment-Based Discovery of Novel MUS81 Inhibitors. Acs Med.Chem.Lett., 15, 2024
|
|
5HGI
| Crystal structure of apo human IRE1 alpha | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, BETA-MERCAPTOETHANOL, CESIUM ION, ... | Authors: | Feldman, H.C, Tong, M, Wang, L, Meza-Acevedo, R, Gobillot, T.A, Gliedt, J.M, Hari, S.B, Mitra, A.K, Backes, B.J, Papa, F.R, Seeliger, M.A, Maly, D.J. | Deposit date: | 2016-01-08 | Release date: | 2016-06-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.584 Å) | Cite: | Structural and Functional Analysis of the Allosteric Inhibition of IRE1 alpha with ATP-Competitive Ligands. Acs Chem.Biol., 11, 2016
|
|
9BRV
| SARS-CoV-2 Papain-like Protease (PLpro) with Fragment 5 | Descriptor: | CHLORIDE ION, N-[2-(dimethylamino)ethyl]-N'-(3-methylphenyl)thiourea, Papain-like protease nsp3, ... | Authors: | Amporndanai, K, Zhao, B, Fesik, S.W. | Deposit date: | 2024-05-11 | Release date: | 2024-07-31 | Last modified: | 2024-09-04 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Fragment-Based Screen of SARS-CoV-2 Papain-like Protease (PL pro ). Acs Med.Chem.Lett., 15, 2024
|
|
5HL9
| E. coli PBP1b in complex with acyl-ampicillin and moenomycin | Descriptor: | (2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, MOENOMYCIN, Penicillin-binding protein 1B | Authors: | King, D.T, Strynadka, N.C.J. | Deposit date: | 2016-01-14 | Release date: | 2016-12-14 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural Insights into Inhibition of Escherichia coli Penicillin-binding Protein 1B. J.Biol.Chem., 292, 2017
|
|
9BRW
| SARS-CoV-2 Papain-like Protease (PLpro) with Fragment 7 | Descriptor: | CHLORIDE ION, N-(2-chlorophenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Papain-like protease nsp3, ... | Authors: | Amporndanai, K, Zhao, B, Fesik, S.W. | Deposit date: | 2024-05-11 | Release date: | 2024-07-31 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Fragment-Based Screen of SARS-CoV-2 Papain-like Protease (PL pro ). Acs Med.Chem.Lett., 15, 2024
|
|
5HHX
| |
9F9M
| Crystal structure of MUS81-EME1 bound by compound 21. | Descriptor: | 5-oxidanyl-4-oxidanylidene-1-(4-piperazin-1-ylphenyl)pyridine-3-carboxylic acid, Crossover junction endonuclease EME1, Crossover junction endonuclease MUS81, ... | Authors: | Collie, G.W. | Deposit date: | 2024-05-08 | Release date: | 2024-06-19 | Last modified: | 2024-07-31 | Method: | X-RAY DIFFRACTION (2.469 Å) | Cite: | Fragment-Based Discovery of Novel MUS81 Inhibitors. Acs Med.Chem.Lett., 15, 2024
|
|
5HJG
| Crystal Structure of Human Transthyretin in Complex with Tetrabromobisphenol A (TBBPA) | Descriptor: | 4,4'-propane-2,2-diylbis(2,6-dibromophenol), SODIUM ION, Transthyretin | Authors: | Begum, A, Iakovleva, I, Brannstrom, K, Zhang, J, Andersson, P, Olofsson, A, Sauer-Eriksson, A.E. | Deposit date: | 2016-01-13 | Release date: | 2016-05-04 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Tetrabromobisphenol A Is an Efficient Stabilizer of the Transthyretin Tetramer. Plos One, 11, 2016
|
|
5HJR
| Murine endoplasmic reticulum alpha-glucosidase II with bound covalent intermediate | Descriptor: | 1,2-ETHANEDIOL, 5-fluoro-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Caputo, A.T, Roversi, P, Alonzi, D.S, Kiappes, J.L, Zitzmann, N. | Deposit date: | 2016-01-13 | Release date: | 2016-07-27 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structures of mammalian ER alpha-glucosidase II capture the binding modes of broad-spectrum iminosugar antivirals. Proc.Natl.Acad.Sci.USA, 113, 2016
|
|
9F9K
| Crystal structure of MUS81-EME1 bound by compound 15. | Descriptor: | 5-oxidanyl-6-oxidanylidene-2-(4-phenylphenyl)-1H-pyrimidine-4-carboxylic acid, Crossover junction endonuclease EME1, Crossover junction endonuclease MUS81, ... | Authors: | Collie, G.W. | Deposit date: | 2024-05-07 | Release date: | 2024-07-03 | Last modified: | 2024-07-31 | Method: | X-RAY DIFFRACTION (2.728 Å) | Cite: | Fragment-Based Discovery of Novel MUS81 Inhibitors. Acs Med.Chem.Lett., 15, 2024
|
|
5HRQ
| Insulin with proline analog HzP at position B28 in the R6 state | Descriptor: | CHLORIDE ION, Insulin A-Chain, Insulin B-Chain, ... | Authors: | Lieblich, S.A, Fang, K.Y, Cahn, J.K.B, Tirrell, D.A. | Deposit date: | 2016-01-24 | Release date: | 2017-01-25 | Last modified: | 2020-01-15 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | 4S-Hydroxylation of Insulin at ProB28 Accelerates Hexamer Dissociation and Delays Fibrillation. J. Am. Chem. Soc., 139, 2017
|
|
9F99
| Crystal structure of MUS81-EME1 bound by compound 10. | Descriptor: | 2-(4-chlorophenyl)-5-oxidanyl-6-oxidanylidene-1H-pyrimidine-4-carboxylic acid, Crossover junction endonuclease EME1, Crossover junction endonuclease MUS81, ... | Authors: | Collie, G.W. | Deposit date: | 2024-05-07 | Release date: | 2024-06-19 | Last modified: | 2024-07-31 | Method: | X-RAY DIFFRACTION (2.803 Å) | Cite: | Fragment-Based Discovery of Novel MUS81 Inhibitors. Acs Med.Chem.Lett., 15, 2024
|
|
5HVQ
| Alternative model of the MAGE-G1 NSE-1 complex | Descriptor: | Melanoma-associated antigen G1, Non-structural maintenance of chromosomes element 1 homolog, ZINC ION | Authors: | Newman, J.A, Cooper, C.D.O, Roos, A.K, Aitkenhead, H, Oppermann, U.C.T, Cho, H.J, Osman, R, Gileadi, O. | Deposit date: | 2016-01-28 | Release date: | 2016-10-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.923 Å) | Cite: | Structures of Two Melanoma-Associated Antigens Suggest Allosteric Regulation of Effector Binding. Plos One, 11, 2016
|
|