8QJT
 
 | | BRM (SMARCA2) Bromodomain in complex with ligand 10 | | Descriptor: | 2-[6-azanyl-5-[(1R,5S)-8-[2-(2-methoxyethoxy)pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol, CHLORIDE ION, Probable global transcription activator SNF2L2, ... | | 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 (2.568 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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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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6LRL
 | | Human cGAS catalytic domain bound with compound s2 | | Descriptor: | 3-[[5-(1,2,4-triazol-4-yl)-4H-1,2,4-triazol-3-yl]carbonylamino]benzoic acid, Cyclic GMP-AMP synthase, ZINC ION | | Authors: | Zhao, W.F, Xiong, M.Y, Yuan, X.J, Sun, H.B, Xu, Y.C. | | Deposit date: | 2020-01-16 | | Release date: | 2020-06-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.655 Å) | | Cite: | In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP-AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing.
J.Chem.Inf.Model., 60, 2020
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6LRJ
 | | Human cGAS catalytic domain bound with compound 23 | | Descriptor: | 4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxidanylidene-butanoic acid, Cyclic GMP-AMP synthase, ZINC ION | | Authors: | Zhao, W.F, Xiong, M.Y, Yuan, X.J, Sun, H.B, Xu, Y.C. | | Deposit date: | 2020-01-16 | | Release date: | 2020-06-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP-AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing.
J.Chem.Inf.Model., 60, 2020
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6J6M
 | | Co-crystal structure of BTK kinase domain with Zanubrutinib | | Descriptor: | (7S)-2-(4-phenoxyphenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide, IMIDAZOLE, Tyrosine-protein kinase BTK | | Authors: | Zhou, X, Hong, Y. | | Deposit date: | 2019-01-15 | | Release date: | 2019-10-23 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Discovery of Zanubrutinib (BGB-3111), a Novel, Potent, and Selective Covalent Inhibitor of Bruton's Tyrosine Kinase.
J.Med.Chem., 62, 2019
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3HH8
 | | Crystal Structure and metal binding properties of the lipoprotein MtsA | | Descriptor: | FE (III) ION, Metal ABC transporter substrate-binding lipoprotein | | Authors: | Baker, E.N, Baker, H.M, Sun, X, Ye, Q.-Y. | | Deposit date: | 2009-05-15 | | Release date: | 2009-06-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Crystal structure and metal binding properties of the lipoprotein MtsA, responsible for iron transport in Streptococcus pyogenes.
Biochemistry, 48, 2009
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7KXD
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7KXE
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7KXF
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7BRP
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7BRO
 | | Crystal structure of the 2019-nCoV main protease | | Descriptor: | 3C-like proteinase | | Authors: | Fu, L.F. | | Deposit date: | 2020-03-29 | | Release date: | 2020-05-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Both Boceprevir and GC376 efficaciously inhibit SARS-CoV-2 by targeting its main protease.
Nat Commun, 11, 2020
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4ZNQ
 | | Crystal structure of Dln1 complexed with Man(alpha1-2)Man | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Jia, N, Jiang, Y.L, Cheng, W, Wang, H.W, Zhou, C.Z, Chen, Y. | | Deposit date: | 2015-05-05 | | Release date: | 2016-01-20 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural basis for receptor recognition and pore formation of a zebrafish aerolysin-like protein.
Embo Rep., 17, 2016
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4ZNO
 | | Crystal structure of Dln1 complexed with sucrose | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, Natterin-like protein, ... | | Authors: | Jia, N, Jiang, Y.L, Cheng, W, Wang, H.W, Zhou, C.Z, Chen, Y. | | Deposit date: | 2015-05-05 | | Release date: | 2016-01-20 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Structural basis for receptor recognition and pore formation of a zebrafish aerolysin-like protein.
Embo Rep., 17, 2016
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4ZNR
 | | Crystal structure of Dln1 complexed with Man(alpha1-3)Man | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Jia, N, Jiang, Y.L, Cheng, W, Wang, H.W, Zhou, C.Z, Chen, Y. | | Deposit date: | 2015-05-05 | | Release date: | 2016-01-20 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis for receptor recognition and pore formation of a zebrafish aerolysin-like protein.
Embo Rep., 17, 2016
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3F4M
 | | Crystal structure of TIPE2 | | Descriptor: | CHLORIDE ION, Tumor necrosis factor, alpha-induced protein 8-like protein 2 | | Authors: | Zhang, X, Wang, J, Shi, Y. | | Deposit date: | 2008-11-01 | | Release date: | 2009-03-17 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.696 Å) | | Cite: | Crystal structure of TIPE2 provides insights into immune homeostasis
Nat.Struct.Mol.Biol., 16, 2009
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6BN6
 | | IDENTIFICATION OF BICYCLIC HEXAFLUOROISOPROPYL ALCOHOL SULFONAMIDES AS RORGT/RORC INVERSE AGONISTS | | Descriptor: | 2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide, Nuclear receptor ROR-gamma, SULFATE ION | | Authors: | Sack, J. | | Deposit date: | 2017-11-16 | | Release date: | 2017-12-20 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Identification of bicyclic hexafluoroisopropyl alcohol sulfonamides as retinoic acid receptor-related orphan receptor gamma (ROR gamma /RORc) inverse agonists. Employing structure-based drug design to improve pregnane X receptor (PXR) selectivity.
Bioorg. Med. Chem. Lett., 28, 2018
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8H3V
 | | Cryo-EM structure of the full transcription activation complex NtcA-NtcB-TAC | | Descriptor: | DNA (125-MER), DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, ... | | Authors: | Han, S.J, Jiang, Y.L, You, L.L, Shen, L.Q, Wu, X.X, Yang, F, Kong, W.W, Chen, Z.P, Zhang, Y, Zhou, C.Z. | | Deposit date: | 2022-10-09 | | Release date: | 2023-10-04 | | Last modified: | 2024-02-28 | | Method: | ELECTRON MICROSCOPY (4.5 Å) | | Cite: | DNA looping mediates cooperative transcription activation.
Nat.Struct.Mol.Biol., 31, 2024
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8A7X
 | | NaK C-DI F92A mutant soaked in Cs+ | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CESIUM ION, POTASSIUM ION, ... | | Authors: | Minniberger, S, Plested, A.J.R. | | Deposit date: | 2022-06-21 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Asymmetry and Ion Selectivity Properties of Bacterial Channel NaK Mutants Derived from Ionotropic Glutamate Receptors.
J.Mol.Biol., 435, 2023
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8A35
 | | NaK C-DI mutant with Rb+ and Na+ | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Potassium channel protein, RUBIDIUM ION, ... | | Authors: | Minniberger, S, Plested, A.J.R. | | Deposit date: | 2022-06-07 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Asymmetry and Ion Selectivity Properties of Bacterial Channel NaK Mutants Derived from Ionotropic Glutamate Receptors.
J.Mol.Biol., 435, 2023
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8AYP
 | | NaK C-DI mutant with Rb+ and Ba2+ | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, BARIUM ION, Potassium channel protein, ... | | Authors: | Minniberger, S, Plested, A.J.R. | | Deposit date: | 2022-09-02 | | Release date: | 2023-02-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Mechanism of Calcium Permeation in a Glutamate Receptor Ion Channel.
J.Chem.Inf.Model., 63, 2023
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8AYQ
 | | NaK C-DI mutant with Rb+ and Ca2+ | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Minniberger, S, Plested, A.J.R. | | Deposit date: | 2022-09-02 | | Release date: | 2023-02-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Mechanism of Calcium Permeation in a Glutamate Receptor Ion Channel.
J.Chem.Inf.Model., 63, 2023
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3GMH
 | | Crystal Structure of the Mad2 Dimer | | Descriptor: | Mitotic spindle assembly checkpoint protein MAD2A, SULFATE ION | | Authors: | Ozkan, E, Luo, X, Machius, M, Yu, H, Deisenhofer, J. | | Deposit date: | 2009-03-13 | | Release date: | 2010-11-17 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3.95 Å) | | Cite: | Structure of an intermediate conformer of the spindle checkpoint protein Mad2.
Proc.Natl.Acad.Sci.USA, 112, 2015
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1BU3
 | | REFINED CRYSTAL STRUCTURE OF CALCIUM-BOUND SILVER HAKE (PI 4.2) PARVALBUMIN AT 1.65 A. | | Descriptor: | CALCIUM ION, CALCIUM-BINDING PROTEIN | | Authors: | Richardson, R.C, Nelson, D.J, Royer, W.E, Harrington, D.J. | | Deposit date: | 1998-08-30 | | Release date: | 1999-08-10 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | X-Ray crystal structure and molecular dynamics simulations of silver hake parvalbumin (Isoform B).
Protein Sci., 9, 2000
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5B5R
 | | Crystal structure of GSDMA3 | | Descriptor: | Gasdermin-A3 | | Authors: | Ding, J, Shao, F. | | Deposit date: | 2016-05-14 | | Release date: | 2016-06-15 | | Last modified: | 2017-09-27 | | Method: | X-RAY DIFFRACTION (1.902 Å) | | Cite: | Pore-forming activity and structural autoinhibition of the gasdermin family.
Nature, 535, 2016
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2JW2
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