2OJU
 
 | | X-ray structure of complex of human cyclophilin J with cyclosporin A | | Descriptor: | CYCLOSPORIN A, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE-LIKE 3 | | Authors: | Xia, Z, Huang, L. | | Deposit date: | 2007-01-14 | | Release date: | 2008-01-22 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Targeting Cyclophilin J, a Novel Peptidyl-Prolyl Isomerase, Can Induce Cellular G1/S Arrest and Repress the Growth of Hepatocellular Carcinoma
To be Published
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7YTJ
 | | Cryo-EM structure of VTC complex | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, INOSITOL HEXAKISPHOSPHATE, PHOSPHATE ION, ... | | Authors: | Guan, Z.Y, Chen, J, Liu, R.W, Chen, Y.K, Xing, Q, Du, Z.M, Liu, Z. | | Deposit date: | 2022-08-15 | | Release date: | 2023-02-22 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | The cytoplasmic synthesis and coupled membrane translocation of eukaryotic polyphosphate by signal-activated VTC complex.
Nat Commun, 14, 2023
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7X5C
 | | Solution structure of Tetrahymena p75OB1-p50PBM | | Descriptor: | Telomerase associated protein p50PBM, Telomerase-associated protein p75OB1 | | Authors: | Wu, B, Tang, T, Xue, H.J, Wu, J, Lei, M. | | Deposit date: | 2022-03-04 | | Release date: | 2022-10-19 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Association of the CST complex and p50 in Tetrahymena is crucial for telomere maintenance
Structure, 2022
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5D6Q
 | | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1-ethyl-3-{4-[(E)-2-(pyridin-3-yl)ethenyl]-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl}urea, DNA gyrase subunit B, ... | | Authors: | Zhang, J, Yang, Q, Cross, J.B, Romero, J.A.C, Ryan, M.D, Lippa, B, Dolle, R.E, Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C. | | Deposit date: | 2015-08-12 | | Release date: | 2015-11-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Discovery of Azaindole Ureas as a Novel Class of Bacterial Gyrase B Inhibitors.
J.Med.Chem., 58, 2015
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5D7D
 | | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 7-propyl-3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one, CHLORIDE ION, ... | | Authors: | Zhang, J, Yang, Q, Cross, J.B, Romero, J.A.C, Ryan, M.D, Lippa, B, Dolle, R.E, Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C. | | Deposit date: | 2015-08-13 | | Release date: | 2015-11-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of Indazole Derivatives as a Novel Class of Bacterial Gyrase B Inhibitors.
Acs Med.Chem.Lett., 6, 2015
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5D7C
 | | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1-ethyl-3-[1-(pyridin-2-yl)-6-(pyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea, DNA gyrase subunit B, ... | | Authors: | Zhang, J, Yang, Q, Cross, J.B, Romero, J.A.C, Ryan, M.D, Lippa, B, Dolle, R.E, Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C. | | Deposit date: | 2015-08-13 | | Release date: | 2015-11-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery of Azaindole Ureas as a Novel Class of Bacterial Gyrase B Inhibitors.
J.Med.Chem., 58, 2015
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5D7R
 | | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-hydroxy-5-[5-(6-hydroxy-7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]pyridine-2-carboxylic acid, CHLORIDE ION, ... | | Authors: | Zhang, J, Yang, Q, Cross, J.B, Romero, J.A.C, Ryan, M.D, Lippa, B, Dolle, R.E, Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C. | | Deposit date: | 2015-08-14 | | Release date: | 2015-11-18 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery of Indazole Derivatives as a Novel Class of Bacterial Gyrase B Inhibitors.
Acs Med.Chem.Lett., 6, 2015
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7SSM
 | | Crystal structure of human STING R232 in complex with compound 11 | | Descriptor: | 2-({[(8R)-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino}methyl)-1-benzofuran-7-carboxylic acid, Stimulator of interferon genes protein | | Authors: | Sack, J.S, Critton, D.A. | | Deposit date: | 2021-11-11 | | Release date: | 2022-02-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Discovery of Non-Nucleotide Small-Molecule STING Agonists via Chemotype Hybridization.
J.Med.Chem., 65, 2022
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1NL6
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1NLJ
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8X77
 | | Enterovirus proteinase with host factor | | Descriptor: | 2A protein, Actin-histidine N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE, ... | | Authors: | Gao, X, Cui, S. | | Deposit date: | 2023-11-23 | | Release date: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (3.52 Å) | | Cite: | The EV71 2A protease occupies the central cleft of SETD3 and disrupts SETD3-actin interaction.
Nat Commun, 15, 2024
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8X8Q
 | | Structure of enterovirus protease in complex host factor | | Descriptor: | 2A protein (Fragment), Actin-histidine N-methyltransferase, ZINC ION | | Authors: | Gao, X, Cui, S. | | Deposit date: | 2023-11-28 | | Release date: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.14 Å) | | Cite: | The EV71 2A protease occupies the central cleft of SETD3 and disrupts SETD3-actin interaction.
Nat Commun, 15, 2024
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8IF6
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7BP4
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7BP6
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6IUP
 | | Crystal structure of FGFR4 kinase domain in complex with compound 5 | | Descriptor: | DIMETHYL SULFOXIDE, Fibroblast growth factor receptor 4, N-{4-[4-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-7-oxo-6,7-dihydro-2H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl}prop-2-enamide | | Authors: | Xu, Y, Liu, Q. | | Deposit date: | 2018-11-29 | | Release date: | 2019-11-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery and Development of a Series of Pyrazolo[3,4-d]pyridazinone Compounds as the Novel Covalent Fibroblast Growth Factor Receptor Inhibitors by the Rational Drug Design.
J.Med.Chem., 62, 2019
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4IH5
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4IH6
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4IH7
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4WD5
 | | Crystal structure of EGFR 696-1022 T790M in complex with QL-X138 | | Descriptor: | CHLORIDE ION, Epidermal growth factor receptor, N-{2-methyl-5-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1(2H)-yl]phenyl}propanamide | | Authors: | Yun, C.H, Eck, M.J. | | Deposit date: | 2014-09-07 | | Release date: | 2016-05-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Crystal structure of EGFR 696-1022 T790M in complex with QL-X138
To Be Published
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2FTD
 | | Crystal structure of Cathepsin K complexed with 7-Methyl-Substituted Azepan-3-one compound | | Descriptor: | Cathepsin K, N-[(1S)-1-({[(3S,4S,7R)-3-HYDROXY-7-METHYL-1-(PYRIDIN-2-YLSULFONYL)-2,3,4,7-TETRAHYDRO-1H-AZEPIN-4-YL]AMINO}CARBONYL)-3-METHYLBUTYL]-1-BENZOFURAN-2-CARBOXAMIDE | | Authors: | Yamashita, D.S, Baoguang, Z. | | Deposit date: | 2006-01-24 | | Release date: | 2007-01-30 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Structure activity relationships of 5-, 6-, and 7-methyl-substituted azepan-3-one cathepsin K inhibitors.
J.Med.Chem., 49, 2006
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8WY3
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 21 | | Descriptor: | Bromodomain-containing protein 4, ~{N}-cyclopropyl-2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]ethanamide | | Authors: | Xu, H, Zhao, X, Shen, H, Xu, Y, Wu, X. | | Deposit date: | 2023-10-30 | | Release date: | 2024-01-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia.
J.Med.Chem., 67, 2024
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8XK6
 | | S2A5 Fab bound to SFTSV glycoprotein Gn | | Descriptor: | Envelopment polyprotein, mAb S2A5 Fab heavy chain, mAb S2A5 Fab light chain | | Authors: | Deng, Z. | | Deposit date: | 2023-12-22 | | Release date: | 2024-07-10 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | A broadly protective antibody targeting the glycoprotein Gn inhibits severe fever with thrombocytopenia syndrome virus infection.
To Be Published
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8WYG
 | | Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor 22 | | Descriptor: | 2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]-~{N}-(4-oxidanylcyclohexyl)ethanamide, Bromodomain-containing protein 2 | | Authors: | Xu, H, Zhao, X, Shen, H, Xu, Y, Wu, X. | | Deposit date: | 2023-10-30 | | Release date: | 2024-01-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.13 Å) | | Cite: | Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia.
J.Med.Chem., 67, 2024
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8WXY
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 23 | | Descriptor: | 5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-4-[(2-morpholin-4-yl-2-oxidanylidene-ethyl)amino]pyridin-2-one, Bromodomain-containing protein 4, GLYCEROL | | Authors: | Xu, H, Zhao, X, Shen, H, Xu, Y, Wu, X. | | Deposit date: | 2023-10-30 | | Release date: | 2024-01-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia.
J.Med.Chem., 67, 2024
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