7BHH
| |
3L9M
| Crystal structure of PKAB3 (pka triple mutant V123A, L173M, Q181K) with compound 18 | Descriptor: | (2S)-N~1~-[5-(3-methyl-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)propane-1,2-diamine, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | Authors: | Huang, X. | Deposit date: | 2010-01-05 | Release date: | 2011-01-19 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Azole-based inhibitors of AKT/PKB for the treatment of cancer. Bioorg.Med.Chem.Lett., 20, 2010
|
|
3L9N
| crystal structure of PKAB3 (pka triple mutant V123A, L173M, Q181K) with compound 27 | Descriptor: | (2S)-N~1~-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)propane-1,2-diamine, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | Authors: | Huang, X. | Deposit date: | 2010-01-05 | Release date: | 2011-01-19 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Azole-based inhibitors of AKT/PKB for the treatment of cancer. Bioorg.Med.Chem.Lett., 20, 2010
|
|
3L9L
| Crystal structure of pka with compound 36 | Descriptor: | 5-[2-({(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl}amino)-1,3-thiazol-5-yl]-1,3-dihydro-2H-indol-2-one, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | Authors: | Huang, X. | Deposit date: | 2010-01-05 | Release date: | 2011-01-19 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Azole-based inhibitors of AKT/PKB for the treatment of cancer. Bioorg.Med.Chem.Lett., 20, 2010
|
|
7BFA
| |
7BG5
| |
6OUK
| |
6OUJ
| Carbonic Anhydrase II complexed with benzene sulfonamide MB11-689A | Descriptor: | 3-[(1S)-1-(4-nitrophenyl)ethyl]-2-oxo-2,3-dihydro-1,3-benzoxazole-5-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Kota, A, McKenna, R. | Deposit date: | 2019-05-04 | Release date: | 2020-05-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.466 Å) | Cite: | Carbonic Anhydrase II complexed with benzene sulfonamide MB11-689A To Be Published
|
|
2B8N
| |
7E4R
| Crystal structure of tubulin in complex with D-DM1-SMe | Descriptor: | (10E,12E)-86-chloro-14-hydroxy-85,14-dimethoxy-33,2,7,10-tetramethyl-12,6-dioxo-7-aza-1(6,4)-oxazinana-3(2,3)-oxirana-8(1,3)-benzenacyclotetradecaphane-10,12-dien-4-yl N-methyl-N-(3-(methylsulfinothioyl)propanoyl)-D-alaninate, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | Authors: | Wang, Y, Li, W. | Deposit date: | 2021-02-15 | Release date: | 2021-07-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.597 Å) | Cite: | C3 ester side chain plays a pivotal role in the antitumor activity of Maytansinoids. Biochem.Biophys.Res.Commun., 566, 2021
|
|
5WLT
| Carbonic Anhydrase IX-mimic in complex with aryloxy-2-hydroxypropylammine sulfonamide | Descriptor: | 4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Lomelino, C.L, Andring, J.T, McKenna, R. | Deposit date: | 2017-07-27 | Release date: | 2018-08-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Discovery of beta-Adrenergic Receptors Blocker-Carbonic Anhydrase Inhibitor Hybrids for Multitargeted Antiglaucoma Therapy. J. Med. Chem., 61, 2018
|
|
5Z80
| Solution structure for the 1:1 complex of a platinum(II)-based tripod bound to a hybrid-1 human telomeric G-quadruplex | Descriptor: | 4-[1-(2,5,8-triazonia-1$l^4-platinabicyclo[3.3.0]octan-1-yl)pyridin-1-ium-4-yl]-N,N-bis[4-[1-(2,5,8-triazonia-1$l^4-platinabicyclo[3.3.0]octan-1-yl)pyridin-1-ium-4-yl]phenyl]aniline, G-quadruplex DNA (26-MER) | Authors: | Liu, W.T, Zhong, Y.F, Liu, L.Y, Zeng, W.J, Wang, F.Y, Yang, D.Z, Mao, Z.W. | Deposit date: | 2018-01-30 | Release date: | 2018-09-19 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Solution structures of multiple G-quadruplex complexes induced by a platinum(II)-based tripod reveal dynamic binding Nat Commun, 9, 2018
|
|
6OJT
| Crystal structure of Sphingomonas paucimobilis TMY1009 LsdA phenylazophenol complex | Descriptor: | 4-Hydroxyazobenzene, FE (III) ION, Lignostilbene-alpha,beta-dioxygenase isozyme I | Authors: | Kuatsjah, E, Verstraete, M.M, Kobylarz, M.J, Liu, A.K.N, Murphy, M.E.P, Eltis, L.D. | Deposit date: | 2019-04-12 | Release date: | 2019-07-24 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Identification of functionally important residues and structural features in a bacterial lignostilbene dioxygenase. J.Biol.Chem., 294, 2019
|
|
7WA2
| Crystal structure of Bovine Pancreatic Trypsin in complex with 4-Methoxybenzamidine at Room Temperature | Descriptor: | 4-methoxybenzenecarboximidamide, CALCIUM ION, Cationic trypsin, ... | Authors: | Sakai, N, Okumura, H, Yamamoto, M, Kumasaka, T. | Deposit date: | 2021-12-11 | Release date: | 2022-06-15 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | In situ crystal data-collection and ligand-screening system at SPring-8. Acta Crystallogr.,Sect.F, 78, 2022
|
|
3G4W
| Ligand migration and cavities within scapharca dimeric hemoglobin: wild type with co bound to heme and chlorobenzene bound to the XE4 cavity | Descriptor: | CARBON MONOXIDE, GLOBIN-1, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Knapp, J.E, Pahl, R, Cohen, J, Nichols, J.C, Schulten, K, Gibson, Q.H, Srajer, V, Royer Jr, W.E. | Deposit date: | 2009-02-04 | Release date: | 2009-12-01 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Ligand migration and cavities within Scapharca Dimeric HbI: studies by time-resolved crystallo-graphy, Xe binding, and computational analysis. Structure, 17, 2009
|
|
7VUB
| Phloem lectin (PP2) complex with Nitrobenzene | Descriptor: | 1,2-ETHANEDIOL, NITROBENZENE, Phloem lectin | Authors: | Sivaji, N, Bobbili, K.B, Suguna, K, Surolia, A. | Deposit date: | 2021-11-02 | Release date: | 2023-03-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Structure and interactions of the phloem lectin (phloem protein 2) Cus17 from Cucumis sativus. Structure, 31, 2023
|
|
7VSY
| Pim1 with N82K mutation | Descriptor: | Serine/threonine-protein kinase pim-1 | Authors: | Hsu, C.Y, Tzeng, S.R. | Deposit date: | 2021-10-27 | Release date: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.141 Å) | Cite: | Pim1 with N82K mutation To Be Published
|
|
3G4Y
| Ligand migration and cavities within scapharca dimeric hemoglobin: wild type with co bound to heme and chloromethyl benzene bound to the XE4 cavity | Descriptor: | (chloromethyl)benzene, CARBON MONOXIDE, GLOBIN-1, ... | Authors: | Knapp, J.E, Pahl, R, Cohen, J, Nichols, J.C, Schulten, K, Gibson, Q.H, Srajer, V, Royer Jr, W.E. | Deposit date: | 2009-02-04 | Release date: | 2009-12-01 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Ligand migration and cavities within Scapharca Dimeric HbI: studies by time-resolved crystallo-graphy, Xe binding, and computational analysis. Structure, 17, 2009
|
|
7FNA
| PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P07A11 from the F2X-Universal Library | Descriptor: | 3-bromo-4-methoxy-N-methylbenzene-1-sulfonamide, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites. J.Med.Chem., 65, 2022
|
|
7VIJ
| Crystal structure of USP7-HUBL domain | Descriptor: | Ubiquitin carboxyl-terminal hydrolase 7 | Authors: | Feng, N, Zeng, K.W. | Deposit date: | 2021-09-27 | Release date: | 2022-08-24 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Neuroinflammation inhibition by small-molecule targeting USP7 noncatalytic domain for neurodegenerative disease therapy. Sci Adv, 8, 2022
|
|
5TWG
| |
5TWH
| |
7VOA
| Crystal structure of SARS-CoV-2 RBD in complex with aRBD5 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, alpaca nanobody | Authors: | Ma, H, Zeng, W.H, Jin, T.C. | Deposit date: | 2021-10-13 | Release date: | 2022-08-10 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Hetero-bivalent nanobodies provide broad-spectrum protection against SARS-CoV-2 variants of concern including Omicron. Cell Res., 32, 2022
|
|
7XPY
| Crystal structure of USP7 in complex with its inhibitor | Descriptor: | Ubiquitin carboxyl-terminal hydrolase 7, [(3S,3aR,4R,6Z,9S,10E,11aR)-9-acetyloxy-6-(acetyloxymethyl)-3,10-dimethyl-2-oxidanylidene-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] (E)-2-methyl-4-oxidanyl-but-2-enoate | Authors: | Feng, N, Zeng, K.W. | Deposit date: | 2022-05-06 | Release date: | 2022-08-24 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Neuroinflammation inhibition by small-molecule targeting USP7 noncatalytic domain for neurodegenerative disease therapy. Sci Adv, 8, 2022
|
|
5V9L
| |