8QJR
 
 | | BRG1 bromodomain in complex with VBC via compound 17 | | Descriptor: | (2S,4R)-1-[(2R)-2-[3-[2-[4-[3-[4-[(1R,5S)-3-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridin-2-yl]oxycyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, CHLORIDE ION, Elongin-B, ... | | Authors: | Kerry, P.S, Hole, A.J, Perez-Dorado, J.I. | | Deposit date: | 2023-09-13 | | Release date: | 2024-01-17 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.17 Å) | | Cite: | PROTACs Targeting BRM (SMARCA2) Afford Selective In Vivo Degradation over BRG1 (SMARCA4) and Are Active in BRG1 Mutant Xenograft Tumor Models.
J.Med.Chem., 67, 2024
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8TXY
 | | X-ray crystal structure of JRD-SIK1/2i-3 bound to a MARK2-SIK2 chimera | | Descriptor: | DI(HYDROXYETHYL)ETHER, N-[(5P,8R)-5-(2-cyano-5-{[(3R)-1-methylpyrrolidin-3-yl]methoxy}pyridin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide, SULFATE ION, ... | | Authors: | Raymond, D.D, Lemke, C.T, Shaffer, P.L, Collins, B, Steele, R, Seierstad, M. | | Deposit date: | 2023-08-24 | | Release date: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Identification of highly selective SIK1/2 inhibitors that modulate innate immune activation and suppress intestinal inflammation.
Proc.Natl.Acad.Sci.USA, 121, 2024
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8U8B
 | | Cryo-EM structure of LRRK2 bound to type II inhibitor rebastinib | | Descriptor: | 4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide, GUANOSINE-5'-DIPHOSPHATE, Leucine-rich repeat serine/threonine-protein kinase 2 | | Authors: | Zhu, H, Sun, J. | | Deposit date: | 2023-09-16 | | Release date: | 2024-01-31 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Pharmacology of LRRK2 with type I and II kinase inhibitors revealed by cryo-EM.
Cell Discov, 10, 2024
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8U7L
 | | Cryo-EM structure of LRRK2 bound to type II inhibitor GZD824 | | Descriptor: | 4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-[(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide, GUANOSINE-5'-DIPHOSPHATE, Leucine-rich repeat serine/threonine-protein kinase 2 | | Authors: | Zhu, H, Sun, J. | | Deposit date: | 2023-09-15 | | Release date: | 2024-01-31 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Pharmacology of LRRK2 with type I and II kinase inhibitors revealed by cryo-EM.
Cell Discov, 10, 2024
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8U8A
 | | Cryo-EM structure of LRRK2 bound to type II inhibitor ponatinib | | Descriptor: | 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide, GUANOSINE-5'-DIPHOSPHATE, Leucine-rich repeat serine/threonine-protein kinase 2 | | Authors: | Zhu, H, Sun, J. | | Deposit date: | 2023-09-16 | | Release date: | 2024-01-31 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Pharmacology of LRRK2 with type I and II kinase inhibitors revealed by cryo-EM.
Cell Discov, 10, 2024
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1COK
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8SPJ
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5HHZ
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1BIX
 | | THE CRYSTAL STRUCTURE OF THE HUMAN DNA REPAIR ENDONUCLEASE HAP1 SUGGESTS THE RECOGNITION OF EXTRA-HELICAL DEOXYRIBOSE AT DNA ABASIC SITES | | Descriptor: | AP ENDONUCLEASE 1, PLATINUM (II) ION, SAMARIUM (III) ION | | Authors: | Gorman, M.A, Morera, S, Rothwell, D.G, De La Fortelle, E, Mol, C.D, Tainer, J.A, Hickson, I.D, Freemont, P.S. | | Deposit date: | 1998-06-19 | | Release date: | 1999-06-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The crystal structure of the human DNA repair endonuclease HAP1 suggests the recognition of extra-helical deoxyribose at DNA abasic sites.
EMBO J., 16, 1997
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8SXO
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8QJS
 | | VHL/Elongin B/Elongin C complex with compound 155 | | Descriptor: | (2S,4R)-1-[(2R)-2-[3-[2-(2-methoxyethoxy)ethoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Kerry, P.S, Hole, A.J, Perez-Dorado, J.I. | | Deposit date: | 2023-09-13 | | Release date: | 2024-01-17 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.191 Å) | | Cite: | PROTACs Targeting BRM (SMARCA2) Afford Selective In Vivo Degradation over BRG1 (SMARCA4) and Are Active in BRG1 Mutant Xenograft Tumor Models.
J.Med.Chem., 67, 2024
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8QVI
 | | Comparison of room-temperature and cryogenic structures of soluble Epoxide Hydrolase with ligands bound. | | Descriptor: | Bifunctional epoxide hydrolase 2, DI(HYDROXYETHYL)ETHER | | Authors: | Dunge, A, Uwangue, O, Phan, C, Bjelcic, M, Gunnarsson, J, Wehlander, G, Kack, H, Branden, G. | | Deposit date: | 2023-10-18 | | Release date: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Exploring serial crystallography for drug discovery
To Be Published
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8TLW
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8W83
 | | HLA-DQ2.5-alpha1 gliadin peptide in complex with DQN0344AE02 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DQN0344AE02 Fab heavy chain, DQN0344AE02 Fab light chain, ... | | Authors: | Irie, M, Tsushima, T, Teranishi-Ikawa, Y, Takahashi, N, Ishii, S, Okura, Y, Fukami, T.A, Torizawa, T. | | Deposit date: | 2023-08-31 | | Release date: | 2023-11-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.818 Å) | | Cite: | Characterizations of a neutralizing antibody broadly reactive to multiple gluten peptide:HLA-DQ2.5 complexes in the context of celiac disease.
Nat Commun, 14, 2023
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5IUJ
 | | Crystal structure of the DesK-DesR complex in the phosphotransfer state with low Mg2+ (20 mM) | | Descriptor: | MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, POTASSIUM ION, ... | | Authors: | Trajtenberg, F, Imelio, J.A, Larrieux, N, Buschiazzo, A. | | Deposit date: | 2016-03-18 | | Release date: | 2016-12-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Regulation of signaling directionality revealed by 3D snapshots of a kinase:regulator complex in action.
Elife, 5, 2016
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5IUL
 | | Crystal structure of the DesK-DesR complex in the phosphotransfer state with high Mg2+ (150 mM) and BeF3 | | Descriptor: | MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, POTASSIUM ION, ... | | Authors: | Trajtenberg, F, Imelio, J.A, Larrieux, N, Buschiazzo, A. | | Deposit date: | 2016-03-18 | | Release date: | 2016-12-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (3.153 Å) | | Cite: | Regulation of signaling directionality revealed by 3D snapshots of a kinase:regulator complex in action.
Elife, 5, 2016
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5IUK
 | | Crystal structure of the DesK-DesR complex in the phosphotransfer state with high Mg2+ (150 mM) | | Descriptor: | MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, POTASSIUM ION, ... | | Authors: | Trajtenberg, F, Imelio, J.A, Larrieux, N, Buschiazzo, A. | | Deposit date: | 2016-03-18 | | Release date: | 2016-12-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Regulation of signaling directionality revealed by 3D snapshots of a kinase:regulator complex in action.
Elife, 5, 2016
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1EGW
 | | CRYSTAL STRUCTURE OF MEF2A CORE BOUND TO DNA | | Descriptor: | DNA (5'-D(*AP*AP*AP*GP*CP*TP*AP*TP*TP*AP*TP*TP*AP*GP*CP*TP*T)-3'), DNA (5'-D(*TP*AP*AP*GP*CP*TP*AP*AP*TP*AP*AP*TP*AP*GP*CP*TP*T)-3'), MADS BOX TRANSCRIPTION ENHANCER FACTOR 2, ... | | Authors: | Santelli, E, Richmond, T.J. | | Deposit date: | 2000-02-17 | | Release date: | 2000-03-20 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal structure of MEF2A core bound to DNA at 1.5 A resolution.
J.Mol.Biol., 297, 2000
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1F03
 | | SOLUTION STRUCTURE OF OXIDIZED BOVINE MICROSOMAL CYTOCHROME B5 MUTANT (E44A, E48A, E56A, D60A) AND ITS INTERACTION WITH CYTOCHROME C | | Descriptor: | CYTOCHROME B5, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Wu, Y.B, Lu, J, Qian, C.M, Tang, W.X, Li, E.C, Wang, J.F, Wang, Y.H, Wang, W.H, Lu, J.X, Xie, Y, Huang, Z.X. | | Deposit date: | 2000-05-14 | | Release date: | 2000-06-21 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Solution structure of cytochrome b(5) mutant (E44/48/56A/D60A) and its interaction with cytochrome c.
Eur.J.Biochem., 268, 2001
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6M7A
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6M7B
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6M8P
 | | Human ERAP1 bound to phosphinic pseudotripeptide inhibitor DG013 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Endoplasmic reticulum aminopeptidase 1, Nalpha-[(2S)-2-{[[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]methyl}-4-methylpentanoyl]-L-tryptophanamide, ... | | Authors: | Maben, Z, Stern, L.J. | | Deposit date: | 2018-08-22 | | Release date: | 2019-12-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.31 Å) | | Cite: | Conformational dynamics linked to domain closure and substrate binding explain the ERAP1 allosteric regulation mechanism.
Nat Commun, 12, 2021
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6MRR
 | | De novo designed protein Foldit1 | | Descriptor: | Foldit1 | | Authors: | Koepnick, B, Bick, M.J, Estep, R.D, Kleinfelter, S, Wei, L, Baker, D. | | Deposit date: | 2018-10-15 | | Release date: | 2019-06-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | De novo protein design by citizen scientists.
Nature, 570, 2019
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6N3G
 | | Crystal structure of histone lysine methyltransferase SmyD2 in complex with polyethylene glycol | | Descriptor: | DODECAETHYLENE GLYCOL, ETHANOL, N-lysine methyltransferase SMYD2, ... | | Authors: | Perry, E, Spellmon, N, Brunzelle, J, Yang, Z. | | Deposit date: | 2018-11-15 | | Release date: | 2019-11-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Crystal structure of histone lysine methyltransferase SmyD2 in complex with polyethylene glycol
To be Published
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6MOG
 | | Dimeric DARPin C_R3 | | Descriptor: | 1,2-ETHANEDIOL, DARPin C_R3, TRIETHYLENE GLYCOL | | Authors: | Jude, K.M, Mohan, K, Garcia, K.C. | | Deposit date: | 2018-10-04 | | Release date: | 2019-06-05 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Topological control of cytokine receptor signaling induces differential effects in hematopoiesis.
Science, 364, 2019
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