3Q4B
| Clinically Useful Alkyl Amine Renin Inhibitors | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Renin, ... | Authors: | Wu, Z, McKeever, B.M. | Deposit date: | 2010-12-23 | Release date: | 2011-11-30 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Discovery of VTP-27999, an Alkyl Amine Renin Inhibitor with Potential for Clinical Utility. ACS Med Chem Lett, 2, 2011
|
|
3Q5H
| Clinically Useful Alkyl Amine Renin Inhibitors | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Renin, ... | Authors: | Wu, Z, McKeever, B.M. | Deposit date: | 2010-12-28 | Release date: | 2011-11-30 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Discovery of VTP-27999, an Alkyl Amine Renin Inhibitor with Potential for Clinical Utility. ACS Med Chem Lett, 2, 2011
|
|
7C7R
| Biofilm associated protein - B domain | Descriptor: | Biofilm-associated surface protein, CALCIUM ION | Authors: | Ma, J.F, Xu, Z.H, Zhang, Y.K, Cheng, X, Fan, S.L, Wang, J.W, Fang, X.Y. | Deposit date: | 2020-05-26 | Release date: | 2021-05-12 | Last modified: | 2021-07-28 | Method: | X-RAY DIFFRACTION (3.07 Å) | Cite: | Structural mechanism for modulation of functional amyloid and biofilm formation by Staphylococcal Bap protein switch. Embo J., 40, 2021
|
|
7C7U
| Biofilm associated protein - BSP domain | Descriptor: | Biofilm-associated surface protein, CALCIUM ION | Authors: | Ma, J.F, Xu, Z.H, Zhang, Y.K, Cheng, X, Fan, S.L, Wang, J.W, Fang, X.Y. | Deposit date: | 2020-05-26 | Release date: | 2021-05-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Structural mechanism for modulation of functional amyloid and biofilm formation by Staphylococcal Bap protein switch. Embo J., 40, 2021
|
|
1KP8
| |
1MNF
| |
7CB0
| |
7CB5
| |
7CB6
| |
6JXA
| Tel1 kinase compact monomer | Descriptor: | Serine/threonine-protein kinase TEL1 | Authors: | Xin, J. | Deposit date: | 2019-04-23 | Release date: | 2019-07-03 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (4.3 Å) | Cite: | Structural basis of allosteric regulation of Tel1/ATM kinase. Cell Res., 29, 2019
|
|
6JXC
| Tel1 kinase butterfly symmetric dimer | Descriptor: | Serine/threonine-protein kinase TEL1 | Authors: | Xin, J. | Deposit date: | 2019-04-23 | Release date: | 2019-07-03 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (4.1 Å) | Cite: | Structural basis of allosteric regulation of Tel1/ATM kinase. Cell Res., 29, 2019
|
|
6DF4
| TAF1-BD2 in complex with Cpd8 (6-(but-3-en-1-yl)-4-(3-(morpholine-4-carbonyl)phenyl)-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one) | Descriptor: | 6-(but-3-en-1-yl)-4-[3-(morpholine-4-carbonyl)phenyl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one, Transcription initiation factor TFIID subunit | Authors: | Murray, J.M, Tang, Y. | Deposit date: | 2018-05-14 | Release date: | 2018-10-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | GNE-371, a Potent and Selective Chemical Probe for the Second Bromodomains of Human Transcription-Initiation-Factor TFIID Subunit 1 and Transcription-Initiation-Factor TFIID Subunit 1-like. J. Med. Chem., 61, 2018
|
|
6DF7
| |
5H7P
| NMR structure of the Vta1NTD-Did2(176-204) complex | Descriptor: | Vacuolar protein sorting-associated protein VTA1, Vacuolar protein-sorting-associated protein 46 | Authors: | Shen, J, Yang, Z, Wild, C.J. | Deposit date: | 2016-11-20 | Release date: | 2016-12-21 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | NMR studies on the interactions between yeast Vta1 and Did2 during the multivesicular bodies sorting pathway Sci Rep, 6, 2016
|
|
3NAX
| PDK1 in complex with inhibitor MP7 | Descriptor: | 1-(3,4-difluorobenzyl)-2-oxo-N-{(1R)-2-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)oxy]-1-phenylethyl}-1,2-dihydropyridine-3-carboxamide, 3-phosphoinositide-dependent protein kinase 1 | Authors: | Yan, Y, Munshi, S.K, Allison, T. | Deposit date: | 2010-06-02 | Release date: | 2010-11-24 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Genetic and pharmacological inhibition of PDK1 in cancer cells: characterization of a selective allosteric kinase inhibitor. J.Biol.Chem., 286, 2011
|
|
3NAY
| PDK1 in complex with inhibitor MP6 | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, 4-(2-cyclopropylethylidene)-9-(1H-pyrazol-4-yl)-6-{[(1R)-1,2,2-trimethylpropyl]amino}benzo[c][1,6]naphthyridin-1(4H)-one | Authors: | Yan, Y, Munshi, S.K, Allison, T. | Deposit date: | 2010-06-02 | Release date: | 2010-11-24 | Last modified: | 2018-01-24 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Selective inhibition of PDK1 using an allosteric kinase inhibitor and RNAi impairs cancer cell migration and anchorage-independent growth of primary tumor lines J.Biol.Chem., 2010
|
|
5WRE
| Hepatitis B virus core protein Y132A mutant in complex with heteroaryldihydropyrimidine (HAP_R01) | Descriptor: | (2S)-1-[[(4R)-4-(2-chloranyl-4-fluoranyl-phenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-bis(fluoranyl)pyrrolidine-2-carboxylic acid, CHLORIDE ION, Core protein, ... | Authors: | Zhou, Z, Xu, Z.H. | Deposit date: | 2016-12-01 | Release date: | 2017-02-22 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.946 Å) | Cite: | Heteroaryldihydropyrimidine (HAP) and Sulfamoylbenzamide (SBA) Inhibit Hepatitis B Virus Replication by Different Molecular Mechanisms. Sci Rep, 7, 2017
|
|
8DVC
| Receptor ShHTL5 from Striga hermonthica in complex with strigolactone agonist GR24 | Descriptor: | (3R,3aR,8bS)-3-({[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methyl)-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Arellano-Saab, A, Skarina, T, Yim, V, Savchenko, A, Stogios, P.J, McCourt, P. | Deposit date: | 2022-07-28 | Release date: | 2023-06-14 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.638 Å) | Cite: | Structural analysis of a hormone-bound Striga strigolactone receptor. Nat.Plants, 9, 2023
|
|
8I71
| Hepatitis B virus core protein Y132A mutant in complex with Linvencorvir (RG7907), a Hepatitis B Virus (HBV) Core Protein Allosteric Modulator (CpAM) | Descriptor: | 3-[(8~{a}~{S})-7-[[5-ethoxycarbonyl-4-(3-fluoranyl-2-methyl-phenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxidanylidene-5,6,8,8~{a}-tetrahydro-1~{H}-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethyl-propanoic acid, CHLORIDE ION, Capsid protein, ... | Authors: | Zhou, Z, Xu, Z.H. | Deposit date: | 2023-01-30 | Release date: | 2023-03-22 | Last modified: | 2023-04-05 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery of Linvencorvir (RG7907), a Hepatitis B Virus Core Protein Allosteric Modulator, for the Treatment of Chronic HBV Infection. J.Med.Chem., 66, 2023
|
|
8KHU
| Hepatitis B virus core protein Y132A mutant in complex with THPP derivatives 48 | Descriptor: | (6~{S},7~{R})-6,7-dimethyl-3-(2-oxidanylidenepyrrolidin-1-yl)-~{N}-[3,4,5-tris(fluoranyl)phenyl]-6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazine-5-carboxamide, Capsid protein, GLYCEROL, ... | Authors: | Zhou, Z, Xu, Z.H. | Deposit date: | 2023-08-22 | Release date: | 2023-10-25 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of 4,5,6,7-Tetrahydropyrazolo[1.5-a]pyrizine Derivatives as Core Protein Allosteric Modulators (CpAMs) for the Inhibition of Hepatitis B Virus. J.Med.Chem., 66, 2023
|
|
5I83
| Crystal structure of the bromodomain of human CREBBP bound to the benzodiazepinone G02773986 | Descriptor: | (4R)-4-methyl-7-[(1R)-1-phenylethoxy]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, CREB-binding protein, THIOCYANATE ION | Authors: | Jayaram, H, Poy, F, Setser, J.W, Bellon, S.F. | Deposit date: | 2016-02-18 | Release date: | 2016-04-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637). Acs Med.Chem.Lett., 7, 2016
|
|
5I89
| Crystal structure of the bromodomain of human CREBBP bound to the benzodiazepinone G02857790 | Descriptor: | (4R)-6-(3-cyclopropyl-1-methyl-1H-indazol-5-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, ACETATE ION, CALCIUM ION, ... | Authors: | Setser, J.W, Poy, F, Bellon, S.F. | Deposit date: | 2016-02-18 | Release date: | 2016-04-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637). Acs Med.Chem.Lett., 7, 2016
|
|
5I8B
| CBP in complex with Cpd23 ((R)-6-(3-(benzyloxy)phenyl)-4-methyl-1,3,4,5-tetrahydro-2H-benzo[b][1,4]diazepin-2-one) | Descriptor: | (4R)-6-[3-(benzyloxy)phenyl]-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, 1,2-ETHANEDIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | Authors: | Murray, J.M. | Deposit date: | 2016-02-18 | Release date: | 2016-04-20 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.5218 Å) | Cite: | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637). Acs Med.Chem.Lett., 7, 2016
|
|
5I8G
| CBP in complex with Cpd637 ((R)-4-methyl-6-(1-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-5-yl)-1,3,4,5-tetrahydro-2H-benzo[b][1,4]diazepin-2-one) | Descriptor: | (4R)-4-methyl-6-[1-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-5-yl]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, 1,2-ETHANEDIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | Authors: | Murray, J.M. | Deposit date: | 2016-02-18 | Release date: | 2016-04-20 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637). Acs Med.Chem.Lett., 7, 2016
|
|
5I86
| Crystal structure of the bromodomain of human CREBBP bound to the benzodiazepinone G02778174 | Descriptor: | (4R)-N-benzyl-4-methyl-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-6-carboxamide, 1,2-ETHANEDIOL, CREB-binding protein, ... | Authors: | Jayaram, H, Poy, F, Setser, J.W, Bellon, S.F. | Deposit date: | 2016-02-18 | Release date: | 2016-04-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637). Acs Med.Chem.Lett., 7, 2016
|
|