6YOZ
| HiCel7B labelled with b-1,4-glucosyl cyclophellitol | Descriptor: | (1R,2S,3S,4S,5R,6R)-6-(HYDROXYMETHYL)CYCLOHEXANE-1,2,3,4,5-PENTOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETAMIDE, ... | Authors: | McGregor, N.G.S, Davies, G.J. | Deposit date: | 2020-04-15 | Release date: | 2020-09-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Glycosylated cyclophellitol-derived activity-based probes and inhibitors for cellulases. Rsc Chem Biol, 1, 2020
|
|
2B3V
| Spermine spermidine acetyltransferase in complex with acetylcoa, K26R mutant | Descriptor: | ACETYL COENZYME *A, Diamine acetyltransferase 1 | Authors: | Bewley, M.C, Graziano, V, Jiang, J.S, Matz, E, Studier, F.W, Pegg, A.P, Coleman, C.S, Flanagan, J.M, Burley, S.K, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2005-09-21 | Release date: | 2006-01-17 | Last modified: | 2021-02-03 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structures of wild-type and mutant human spermidine/spermine N1-acetyltransferase, a potential therapeutic drug target. Proc.Natl.Acad.Sci.USA, 103, 2006
|
|
2B3U
| Human Spermine spermidine acetyltransferase K26R mutant | Descriptor: | Diamine acetyltransferase 1, SULFATE ION | Authors: | Bewley, M.C, Graziano, V, Jiang, J.S, Matz, E, Studier, F.W, Pegg, A.P, Coleman, C.S, Flanagan, J.M, Burley, S.K, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2005-09-21 | Release date: | 2006-01-17 | Last modified: | 2021-02-03 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structures of wild-type and mutant human spermidine/spermine N1-acetyltransferase, a potential therapeutic drug target. Proc.Natl.Acad.Sci.USA, 103, 2006
|
|
8TJL
| EGFR kinase in complex with pyrazolopyrimidine covalent inhibitor | Descriptor: | 1-{3-[(4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)oxy]azetidin-1-yl}propan-1-one, Epidermal growth factor receptor | Authors: | Beyett, T.S, Eck, M.J. | Deposit date: | 2023-07-22 | Release date: | 2024-02-14 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | ZNL0325, a Pyrazolopyrimidine-Based Covalent Probe, Demonstrates an Alternative Binding Mode for Kinases. J.Med.Chem., 67, 2024
|
|
5JQG
| An apo tubulin-RB-TTL complex structure used for side-by-side comparison | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, CHLORIDE ION, ... | Authors: | Wang, Y.X, Naismith, J.H, Zhu, X. | Deposit date: | 2016-05-04 | Release date: | 2016-05-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Pironetin reacts covalently with cysteine-316 of alpha-tubulin to destabilize microtubule Nat Commun, 7, 2016
|
|
5KDH
| CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH A DIHYDROPYRIDOPYRIMIDINE SCAFFOLD INHIBITOR | Descriptor: | (5~{S})-1-ethyl-5-(4-methylphenyl)-8,9-dihydro-5~{H}-furo[3,4]pyrido[3,5-~{b}]pyrimidine-2,4,6-trione, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | Authors: | Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2016-06-08 | Release date: | 2017-08-02 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | BET Bromodomain Inhibitors with One-Step Synthesis Discovered from Virtual Screen. J. Med. Chem., 60, 2017
|
|
3UM0
| |
3UM1
| |
7RUN
| Crystal structure of phosphorylated RET tyrosine kinase domain complexed with a pyrrolo[2,3-d]pyrimidine inhibitor. | Descriptor: | 1-(4-{(1s,3s)-3-[4-amino-5-(3-amino-4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl}piperazin-1-yl)ethan-1-one, CHLORIDE ION, Proto-oncogene tyrosine-protein kinase receptor Ret | Authors: | Lee, C.C, Spraggon, G. | Deposit date: | 2021-08-17 | Release date: | 2022-01-19 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (3.51 Å) | Cite: | Antitarget Selectivity and Tolerability of Novel Pyrrolo[2,3- d ]pyrimidine RET Inhibitors. Acs Med.Chem.Lett., 12, 2021
|
|
4M6B
| Crystal structure of yeast Swr1-Z domain in complex with H2A.Z-H2B dimer | Descriptor: | Chimera protein of Histone H2B.1 and Histone H2A.Z, Helicase SWR1 | Authors: | Hong, J.J, Feng, H.Q, Wang, F, Ranjan, A, Chen, J.H, Jiang, J.S, Girlando, R, Xiao, T.S, Wu, C, Bai, Y.W. | Deposit date: | 2013-08-09 | Release date: | 2014-02-19 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | The Catalytic Subunit of the SWR1 Remodeler Is a Histone Chaperone for the H2A.Z-H2B Dimer. Mol.Cell, 53, 2014
|
|
3QE7
| Crystal Structure of Uracil Transporter--UraA | Descriptor: | URACIL, Uracil permease, nonyl beta-D-glucopyranoside | Authors: | Lu, F.R, Li, S, Yan, N. | Deposit date: | 2011-01-20 | Release date: | 2011-03-23 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.781 Å) | Cite: | Structure and mechanism of the uracil transporter UraA Nature, 472, 2011
|
|
3TWH
| Selenium Derivatized RNA/DNA Hybrid in complex with RNase H Catalytic Domain D132N Mutant | Descriptor: | DNA (5'-D(*AP*TP*(SDG)P*TP*CP*(SDG))-3'), MAGNESIUM ION, PHOSPHATE ION, ... | Authors: | Rob, A, Gerlits, O, Jiang, J.S, Gan, J.H, Huang, Z. | Deposit date: | 2011-09-21 | Release date: | 2012-10-03 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Novel complex MAD phasing and RNase H structural insights using selenium oligonucleotides. Acta Crystallogr.,Sect.D, 70, 2014
|
|
6VHG
| Crystal structure of phosphorylated RET tyrosine kinase domain complexed with a pyrazolo[1,5-a]pyrimidine inhibitor | Descriptor: | 3-(3,4-dimethoxyphenyl)-N~5~-(1-methylpiperidin-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-5,7-diamine, ACETATE ION, CHLORIDE ION, ... | Authors: | Lee, C.C, Spraggon, G. | Deposit date: | 2020-01-09 | Release date: | 2020-02-26 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.303 Å) | Cite: | Efficacy and Tolerability of Pyrazolo[1,5-a]pyrimidine RET Kinase Inhibitors for the Treatment of Lung Adenocarcinoma. Acs Med.Chem.Lett., 11, 2020
|
|
5L77
| A glycoside hydrolase mutant with an unreacted activity based probe bound | Descriptor: | (1~{R},2~{S},3~{R},4~{S},5~{S},6~{R})-7-[8-[(azanylidene-{4}-azanylidene)amino]octyl]-3,4,5-tris(oxidanyl)-7-azabicyclo[4.1.0]heptane-2-carboxylic acid, CHLORIDE ION, GLYCEROL, ... | Authors: | Jin, Y, Wu, L, Jiang, J.B, Overkleeft, H.S, Davies, G.J. | Deposit date: | 2016-06-02 | Release date: | 2017-05-31 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Activity-based probes for functional interrogation of retaining beta-glucuronidases. Nat. Chem. Biol., 13, 2017
|
|
7UBU
| |
7UYA
| Inhibitor bound VIM1 | Descriptor: | (2M)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, ZINC ION | Authors: | Fischmann, T.O, Scapin, G. | Deposit date: | 2022-05-06 | Release date: | 2023-05-24 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.01 Å) | Cite: | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration. J.Med.Chem., 67, 2024
|
|
7UYD
| Inhibitor bound VIM1 | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Metallo-beta-lactamase VIM-2-like protein, ... | Authors: | Fischmann, T.O, Scapin, G. | Deposit date: | 2022-05-06 | Release date: | 2023-05-24 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration. J.Med.Chem., 67, 2024
|
|
7UYB
| Inhibitor bound VIM1 | Descriptor: | (2M)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)-4-(trifluoromethyl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, ZINC ION | Authors: | Fischmann, T.O, Scapin, G. | Deposit date: | 2022-05-06 | Release date: | 2023-05-24 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration. J.Med.Chem., 67, 2024
|
|
7UYC
| Inhibitor bound VIM1 | Descriptor: | (2P)-4'-(piperidin-4-yl)-4-[(piperidin-4-yl)methyl]-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, MAGNESIUM ION, ... | Authors: | Fischmann, T.O, Scapin, G. | Deposit date: | 2022-05-06 | Release date: | 2023-05-24 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.02 Å) | Cite: | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration. J.Med.Chem., 67, 2024
|
|
8ERA
| RMC-5552 in complex with mTORC1 and FKBP12 | Descriptor: | (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5,9,27-trihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone, 1-[6-{[(3M)-4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-3,4-dihydroisoquinolin-2(1H)-yl]-3-hydroxypropan-1-one, Peptidyl-prolyl cis-trans isomerase FKBP1A, ... | Authors: | Tomlinson, A.C.A, Yano, J.K. | Deposit date: | 2022-10-11 | Release date: | 2022-12-28 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (2.86 Å) | Cite: | Discovery of RMC-5552, a Selective Bi-Steric Inhibitor of mTORC1, for the Treatment of mTORC1-Activated Tumors. J.Med.Chem., 66, 2023
|
|
8ER6
| FKBP12-FRB in Complex with Compound 11 | Descriptor: | (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5,9,27-trihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone, 1,2-ETHANEDIOL, Peptidyl-prolyl cis-trans isomerase FKBP1A, ... | Authors: | Tomlinson, A.C.A, Yano, J.K. | Deposit date: | 2022-10-11 | Release date: | 2022-12-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Discovery of RMC-5552, a Selective Bi-Steric Inhibitor of mTORC1, for the Treatment of mTORC1-Activated Tumors. J.Med.Chem., 66, 2023
|
|
8ER7
| FKBP12-FRB in Complex with Compound 12 | Descriptor: | (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-5,10,21-trimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone, CHLORIDE ION, Peptidyl-prolyl cis-trans isomerase FKBP1A, ... | Authors: | Tomlinson, A.C.A, Yano, J.K. | Deposit date: | 2022-10-11 | Release date: | 2022-12-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (3.07 Å) | Cite: | Discovery of RMC-5552, a Selective Bi-Steric Inhibitor of mTORC1, for the Treatment of mTORC1-Activated Tumors. J.Med.Chem., 66, 2023
|
|
4Q5J
| Crystal structure of SeMet derivative BRI1 in complex with BKI1 | Descriptor: | BRI1 kinase inhibitor 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Protein BRASSINOSTEROID INSENSITIVE 1 | Authors: | Wang, J, Wang, J, Chen, L, Wu, J.W, Wang, Z.X. | Deposit date: | 2014-04-17 | Release date: | 2014-10-29 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.772 Å) | Cite: | Structural insights into the negative regulation of BRI1 signaling by BRI1-interacting protein BKI1. Cell Res., 24, 2014
|
|
8EME
| EGFR(T790M/V948R) in complex with ZNL-0056 | Descriptor: | Epidermal growth factor receptor, N-{7-methyl-1-[(3S)-1-(prop-2-enoyl)azepan-3-yl]-1H-benzimidazol-2-yl}-5-(prop-2-enamido)thiophene-3-carboxamide | Authors: | Beyett, T.S, Eck, M.J. | Deposit date: | 2022-09-27 | Release date: | 2023-10-18 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (3.32 Å) | Cite: | Molecular Bidents with Two Electrophilic Warheads as a New Pharmacological Modality. Acs Cent.Sci., 10, 2024
|
|
7L4N
| Crystal structure of the DRM2 (C397R)-CCG DNA complex | Descriptor: | DNA (5'-D(*AP*TP*TP*CP*CP*TP*AP*AP*TP*(C49)P*CP*GP*AP*AP*TP*TP*TP*A)-3'), DNA (5'-D(*TP*AP*AP*AP*TP*TP*CP*GP*GP*AP*TP*TP*AP*GP*GP*AP*AP*T)-3'), DNA (cytosine-5)-methyltransferase DRM2, ... | Authors: | Fang, J, Song, J. | Deposit date: | 2020-12-19 | Release date: | 2021-08-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.247 Å) | Cite: | Substrate deformation regulates DRM2-mediated DNA methylation in plants. Sci Adv, 7, 2021
|
|