5SRX
| |
5SSE
| |
5SRZ
| PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5281440906 - (R,S) and (S,R) isomers | Descriptor: | (1R,2S)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclohexane-1-carboxylic acid, (1S,2R)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclohexane-1-carboxylic acid, Non-structural protein 3 | Authors: | Correy, G.J, Fraser, J.S. | Deposit date: | 2022-06-09 | Release date: | 2022-07-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
|
|
6XOQ
| DCN1 covalently bound to inhibitor 4 | Descriptor: | (2E)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-4-(morpholin-4-yl)but-2-enamide, Lysozyme, DCN1-like protein 1 chimera | Authors: | Stuckey, J.A. | Deposit date: | 2020-07-07 | Release date: | 2021-06-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Selective inhibition of cullin 3 neddylation through covalent targeting DCN1 protects mice from acetaminophen-induced liver toxicity. Nat Commun, 12, 2021
|
|
6XOM
| DCN1 bound to 8 | Descriptor: | (2R)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-2-methyl-4-(morpholin-4-yl)butanamide, 1,2-ETHANEDIOL, Lysozyme, ... | Authors: | Stuckey, J.A. | Deposit date: | 2020-07-07 | Release date: | 2021-06-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Selective inhibition of cullin 3 neddylation through covalent targeting DCN1 protects mice from acetaminophen-induced liver toxicity. Nat Commun, 12, 2021
|
|
6XON
| DCN1 bound to inhibitor 9 | Descriptor: | (2S)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-4-(dimethylamino)-2-methylbutanamide, Lysozyme DCN1-like protein 1 chimera | Authors: | Stuckey, J.A. | Deposit date: | 2020-07-07 | Release date: | 2021-06-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Selective inhibition of cullin 3 neddylation through covalent targeting DCN1 protects mice from acetaminophen-induced liver toxicity. Nat Commun, 12, 2021
|
|
6XOO
| DCN1 bound to DI-1859 | Descriptor: | Lysozyme, DCN1-like protein 1 chimera, N-{(1S)-1-cyclohexyl-2-[(2-methylpropanoyl)amino]ethyl}-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide | Authors: | Stuckey, J.A. | Deposit date: | 2020-07-07 | Release date: | 2021-06-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Selective inhibition of cullin 3 neddylation through covalent targeting DCN1 protects mice from acetaminophen-induced liver toxicity. Nat Commun, 12, 2021
|
|
6XOL
| DCN1 bound to DI-1548 | Descriptor: | Lysozyme, DCN1-like protein 1 chimera, N-{(1S)-1-cyclohexyl-2-[(2-methylpropanoyl)amino]ethyl}-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide | Authors: | Stuckey, J.A. | Deposit date: | 2020-07-07 | Release date: | 2021-06-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Selective inhibition of cullin 3 neddylation through covalent targeting DCN1 protects mice from acetaminophen-induced liver toxicity. Nat Commun, 12, 2021
|
|
6XOP
| DCN1 bound to inhibitor 10 | Descriptor: | Lysozyme, DCN1-like protein 1 chimera, N-[(1S)-1-cyclohexyl-2-{[(2S)-3-(1H-imidazol-1-yl)-2-methylpropanoyl]amino}ethyl]-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide | Authors: | Stuckey, J.A. | Deposit date: | 2020-07-07 | Release date: | 2021-06-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Selective inhibition of cullin 3 neddylation through covalent targeting DCN1 protects mice from acetaminophen-induced liver toxicity. Nat Commun, 12, 2021
|
|
6B2Q
| Dual Inhibition of the Essential Protein Kinases A and B in Mycobacterium tuberculosis | Descriptor: | 3-methyl-1-(2-methylpropyl)butyl 4-O-beta-L-gulopyranosyl-beta-D-glucopyranoside, 5-{5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}thiophene-2-sulfonamide, Serine/threonine-protein kinase PknA | Authors: | Zuccola, H.J. | Deposit date: | 2017-09-20 | Release date: | 2018-02-14 | Method: | X-RAY DIFFRACTION (2.88 Å) | Cite: | Mtb PKNA/PKNB Dual Inhibition Provides Selectivity Advantages for Inhibitor Design To Minimize Host Kinase Interactions. ACS Med Chem Lett, 8, 2017
|
|
6B2P
| Dual Inhibition of the Essential Protein Kinases A and B in Mycobacterium tuberculosis | Descriptor: | 5-{5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}thiophene-2-sulfonamide, Serine/threonine-protein kinase PknB | Authors: | Zuccola, H.J. | Deposit date: | 2017-09-20 | Release date: | 2018-02-14 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (3.01 Å) | Cite: | Mtb PKNA/PKNB Dual Inhibition Provides Selectivity Advantages for Inhibitor Design To Minimize Host Kinase Interactions. ACS Med Chem Lett, 8, 2017
|
|
7NAM
| LRP6_E1 in complex with Lr-EET-3.5 | Descriptor: | Low-density lipoprotein receptor-related protein 6, SODIUM ION, Trypsin inhibitor 2, ... | Authors: | Hansen, S, Hannoush, R.N. | Deposit date: | 2021-06-21 | Release date: | 2022-06-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Directed evolution identifies high-affinity cystine-knot peptide agonists and antagonists of Wnt/ beta-catenin signaling. Proc.Natl.Acad.Sci.USA, 119, 2022
|
|
7TCQ
| |
7EVR
| Crystal structure of hnRNP L RRM2 in complex with SETD2 | Descriptor: | Heterogeneous nuclear ribonucleoprotein L, SHI domain from Histone-lysine N-methyltransferase SETD2 | Authors: | Li, F.D, Wang, S.M. | Deposit date: | 2021-05-22 | Release date: | 2021-10-20 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural basis of the interaction between SETD2 methyltransferase and hnRNP L paralogs for governing co-transcriptional splicing. Nat Commun, 12, 2021
|
|
7EVS
| Crystal structure of hnRNP LL RRM2 in complex with SETD2 | Descriptor: | Heterogeneous nuclear ribonucleoprotein L-like, SHI domain from Histone-lysine N-methyltransferase SETD2, SULFATE ION | Authors: | Li, F.D, Wang, S.M. | Deposit date: | 2021-05-22 | Release date: | 2021-10-20 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural basis of the interaction between SETD2 methyltransferase and hnRNP L paralogs for governing co-transcriptional splicing. Nat Commun, 12, 2021
|
|
6MK1
| Cryo-EM of self-assembly peptide filament HEAT_R1 | Descriptor: | peptide HEAT_R1 | Authors: | Wang, F, Hughes, S.A, Orlova, A, Conticello, V.P, Egelman, E.H. | Deposit date: | 2018-09-24 | Release date: | 2019-06-26 | Last modified: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (6 Å) | Cite: | Ambidextrous helical nanotubes from self-assembly of designed helical hairpin motifs. Proc.Natl.Acad.Sci.USA, 116, 2019
|
|
8SZZ
| |
6NJS
| Stat3 Core in complex with compound SD36 | Descriptor: | Signal transducer and activator of transcription 3, [(2-{[(5S,8S,10aR)-3-acetyl-8-({(2S)-5-amino-1-[(diphenylmethyl)amino]-1,5-dioxopentan-2-yl}carbamoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl}-1H-indol-5-yl)(difluoro)methyl]phosphonic acid (non-preferred name) | Authors: | Meagher, J.L, Stuckey, J.A. | Deposit date: | 2019-01-04 | Release date: | 2019-12-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | A Potent and Selective Small-Molecule Degrader of STAT3 Achieves Complete Tumor Regression In Vivo. Cancer Cell, 36, 2019
|
|
5V1X
| Carbon Sulfoxide lyase, Egt2 Y134F in complex with its substrate | Descriptor: | (1S)-2-{2-[(R)-(2R)-2-amino-2-carboxyethanesulfinyl]-1H-imidazol-4-yl}-1-carboxy-N,N,N-trimethylethan-1-aminium, FORMIC ACID, Hercynylcysteine sulfoxide lyase | Authors: | Irani, S, Zhang, Y. | Deposit date: | 2017-03-02 | Release date: | 2018-03-07 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.558 Å) | Cite: | Snapshots of C-S Cleavage in Egt2 Reveals Substrate Specificity and Reaction Mechanism. Cell Chem Biol, 25, 2018
|
|
6NUQ
| Stat3 Core in complex with compound SI109 | Descriptor: | Signal transducer and activator of transcription 3, [(2-{[(5S,8S,10aR)-3-acetyl-8-({(2S)-5-amino-1-[(diphenylmethyl)amino]-1,5-dioxopentan-2-yl}carbamoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl}-1H-indol-5-yl)(difluoro)methyl]phosphonic acid (non-preferred name) | Authors: | Meagher, J.L, Stuckey, J.A. | Deposit date: | 2019-02-01 | Release date: | 2019-12-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | A Potent and Selective Small-Molecule Degrader of STAT3 Achieves Complete Tumor Regression In Vivo. Cancer Cell, 36, 2019
|
|
1FWI
| |
7ML7
| |
5UTS
| |
7UC6
| Stat5a Core in complex with Compound 12 | Descriptor: | N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(4-bromophenyl)-N,N-dimethyl-beta-alaninamide, Signal transducer and activator of transcription 5A | Authors: | Meagher, J.L, Stuckey, J.A. | Deposit date: | 2022-03-16 | Release date: | 2023-02-15 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (3.101 Å) | Cite: | Discovery of a Potent and Selective STAT5 PROTAC Degrader with Strong Antitumor Activity In Vivo in Acute Myeloid Leukemia. J.Med.Chem., 66, 2023
|
|
7UBT
| Stat5a Core in complex with Compound 18 | Descriptor: | GLYCEROL, N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(1,3-benzothiazol-5-yl)-N,N-dimethyl-beta-alaninamide, Signal transducer and activator of transcription 5A | Authors: | Meagher, J.L, Stuckey, J.A. | Deposit date: | 2022-03-15 | Release date: | 2023-02-15 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.352 Å) | Cite: | Discovery of a Potent and Selective STAT5 PROTAC Degrader with Strong Antitumor Activity In Vivo in Acute Myeloid Leukemia. J.Med.Chem., 66, 2023
|
|