5GN0
| Structure of TAZ-TEAD complex | Descriptor: | CITRIC ACID, PALMITIC ACID, Transcriptional enhancer factor TEF-3, ... | Authors: | Kaan, H.Y.K, Song, H. | Deposit date: | 2016-07-18 | Release date: | 2017-05-31 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal structure of TAZ-TEAD complex reveals a distinct interaction mode from that of YAP-TEAD complex Sci Rep, 7, 2017
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5DQ8
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2OGD
| T. Brucei Farnesyl Diphosphate Synthase Complexed with Bisphosphonate BPH-527 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, BETA-MERCAPTOETHANOL, ... | Authors: | Cao, R, Gao, Y, Robinson, H, Goddard, A, Oldfield, E. | Deposit date: | 2007-01-05 | Release date: | 2007-10-02 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Bisphosphonates: Teaching Old Drugs with New Tricks TO BE PUBLISHED
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2OPN
| Human Farnesyl Diphosphate Synthase Complexed with Bisphosphonate BPH-527 | Descriptor: | Farnesyl pyrophosphate synthetase (FPP synthetase) (FPS) (Farnesyl diphosphate synthetase) [Includes: Dimethylallyltranstransferase (EC 2.5.1.1); Geranyltranstransferase (EC 2.5.1.10)], MAGNESIUM ION, PHOSPHATE ION, ... | Authors: | Cao, R, Gao, Y.G, Robinson, H, Goddard, A, Oldfield, E. | Deposit date: | 2007-01-29 | Release date: | 2007-10-02 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Bisphosphonates: Teaching Old Drugs with New Tricks To be Published
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5Y16
| Crystal structure of human DUSP28(Y102H) | Descriptor: | CHLORIDE ION, Dual specificity phosphatase 28, PHOSPHATE ION | Authors: | Ku, B, Kim, M, Kim, S.J, Ryu, S.E. | Deposit date: | 2017-07-19 | Release date: | 2017-11-22 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.399 Å) | Cite: | Structural and biochemical analysis of atypically low dephosphorylating activity of human dual-specificity phosphatase 28 PLoS ONE, 12, 2017
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5Z2Q
| Vgll1-TEAD4 core complex | Descriptor: | PHOSPHATE ION, Transcription cofactor vestigial-like protein 1, Transcriptional enhancer factor TEF-3 | Authors: | Pobbati, A.V, Song, H. | Deposit date: | 2018-01-03 | Release date: | 2018-01-31 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.74 Å) | Cite: | Structural and functional similarity between the Vgll1-TEAD and the YAP-TEAD complexes. Structure, 20, 2012
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5XJD
| TEAD in complex with fragment | Descriptor: | (2S)-2-phenyl-2-pyrrol-1-yl-ethanoic acid, Transcriptional enhancer factor TEF-3 | Authors: | Kaan, H.Y.K, Sim, A.Y.L, Tan, S.K.J, Verma, C, Song, H. | Deposit date: | 2017-05-01 | Release date: | 2018-01-24 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Targeting YAP/TAZ-TEAD protein-protein interactions using fragment-based and computational modeling approaches. PLoS ONE, 12, 2017
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7V7M
| crystal structure of SARS-CoV-2 3CL protease | Descriptor: | 3C-like proteinase | Authors: | Yi, Y, Zhang, M, Ye, M. | Deposit date: | 2021-08-21 | Release date: | 2022-06-29 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Schaftoside inhibits 3CL pro and PL pro of SARS-CoV-2 virus and regulates immune response and inflammation of host cells for the treatment of COVID-19. Acta Pharm Sin B, 12, 2022
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7YAC
| Paltusotine-bound SSTR2-Gi complex | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(i) subunit alpha-1, ... | Authors: | Zhao, J, Shao, Z. | Deposit date: | 2022-06-27 | Release date: | 2023-04-19 | Last modified: | 2023-09-27 | Method: | ELECTRON MICROSCOPY (3.24 Å) | Cite: | Prospect of acromegaly therapy: molecular mechanism of clinical drugs octreotide and paltusotine. Nat Commun, 14, 2023
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7YAE
| Octreotide-bound SSTR2-Gi complex | Descriptor: | CHOLESTEROL, DPN-CYS-PHE-DTR-LYS-THR-CYS-THO, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Zhao, J, Shao, Z. | Deposit date: | 2022-06-28 | Release date: | 2023-04-19 | Method: | ELECTRON MICROSCOPY (3.37 Å) | Cite: | Prospect of acromegaly therapy: molecular mechanism of clinical drugs octreotide and paltusotine. Nat Commun, 14, 2023
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6JKI
| Crystal structure and catalytic mechanism of the essential m1G37 tRNA methyltransferase TrmD from Pseudomonas aeruginosa | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, MANGANESE (II) ION, ... | Authors: | Jaroensuk, J, Liew, C.W, Atichartpongkul, S, Chionh, Y.H, Wong, Y.H, Zhong, W.H, McBee, M.E, Thongdee, N, Prestwich, E.G, DeMott, M.S, Mongkolsuk, S, Dedon, P.C, Lescar, J, Fuangthong, M. | Deposit date: | 2019-03-01 | Release date: | 2019-07-03 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Crystal structure and catalytic mechanism of the essential m1G37 tRNA methyltransferase TrmD fromPseudomonas aeruginosa. Rna, 25, 2019
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7XQ3
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7XPW
| Structure of OhTRP14 | Descriptor: | Thioredoxin domain-containing protein 17 | Authors: | Wang, S.Q, Huang, S.Q. | Deposit date: | 2022-05-05 | Release date: | 2022-10-12 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Structural insights into the redox regulation of Oncomelania hupensis TRP14 and its potential role in the snail host response to parasite invasion. Fish Shellfish Immunol., 128, 2022
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5WYR
| Crystal structure and catalytic mechanism of the essential m1G37 tRNA methyltransferase TrmD from Pseudomonas aeruginosa | Descriptor: | SINEFUNGIN, tRNA (guanine-N(1)-)-methyltransferase | Authors: | Jaroensuk, J, Liew, C.W, Atichartpongkul, S, Chionh, Y.H, Wong, Y.H, Zhong, W.H, McBee, M.E, Thongdee, N, Prestwich, E.G, DeMott, M.S, Mongkolsuk, S, Dedon, P.C, Lescar, J, Fuangthong, M. | Deposit date: | 2017-01-15 | Release date: | 2017-12-20 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Crystal structure and catalytic mechanism of the essential m1G37 tRNA methyltransferase TrmD fromPseudomonas aeruginosa. Rna, 2019
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8H6T
| Complex structure of CDK2/Cyclin E1 and a potent, selective small molecule inhibitor | Descriptor: | (1R,3S)-3-{3-[(pyridin-2-yl)amino]-1H-pyrazol-5-yl}cyclopentyl propan-2-ylcarbamate, Cyclin-dependent kinase 2, G1/S-specific cyclin-E1 | Authors: | Ren, X. | Deposit date: | 2022-10-18 | Release date: | 2023-02-22 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Accelerated Discovery of Macrocyclic CDK2 Inhibitor QR-6401 by Generative Models and Structure-Based Drug Design. Acs Med.Chem.Lett., 14, 2023
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8H6P
| Complex structure of CDK2/Cyclin E1 and a potent, selective macrocyclic inhibitor | Descriptor: | (7S,10R)-11-oxa-2,4,5,13,17,23-hexaazatetracyclo[17.3.1.1~3,6~.1~7,10~]pentacosa-1(23),3(25),5,19,21-pentaene-12,18-dione, Cyclin-dependent kinase 2, G1/S-specific cyclin-E1 | Authors: | Ren, X. | Deposit date: | 2022-10-18 | Release date: | 2023-02-22 | Last modified: | 2023-03-29 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Accelerated Discovery of Macrocyclic CDK2 Inhibitor QR-6401 by Generative Models and Structure-Based Drug Design. Acs Med.Chem.Lett., 14, 2023
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5HZW
| Crystal structure of the orphan region of human endoglin/CD105 in complex with BMP9 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Growth/differentiation factor 2, Maltose-binding periplasmic protein,Endoglin, ... | Authors: | Bokhove, M, Saito, T, Jovine, L. | Deposit date: | 2016-02-03 | Release date: | 2017-06-07 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (4.451 Å) | Cite: | Structural Basis of the Human Endoglin-BMP9 Interaction: Insights into BMP Signaling and HHT1. Cell Rep, 19, 2017
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4K9H
| Bace-1 inhibitor complex | Descriptor: | 1-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(trifluoromethyl)benzyl]amino}butan-2-yl]-6-oxo-5-(2-oxopyrrolidin-1-yl)-1,6-dihydropyridine-3-carboxamide, Beta-secretase 1 | Authors: | Jordan, S.R. | Deposit date: | 2013-04-19 | Release date: | 2013-07-10 | Last modified: | 2013-07-17 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity. Bioorg.Med.Chem.Lett., 23, 2013
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4K8S
| Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity | Descriptor: | (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one, Beta-secretase 1 | Authors: | Jordan, S.R. | Deposit date: | 2013-04-18 | Release date: | 2013-07-10 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity. Bioorg.Med.Chem.Lett., 23, 2013
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4KE1
| Crystal structure of BACE1 in complex with hydroxyethylamine-macrocyclic inhibitor 19 | Descriptor: | (12S)-12-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.1~6,10~]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione, Beta-Secretase 1, GLYCEROL, ... | Authors: | Whittington, D.A, Long, A.M, Li, V. | Deposit date: | 2013-04-25 | Release date: | 2013-07-03 | Last modified: | 2013-07-17 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity. Bioorg.Med.Chem.Lett., 23, 2013
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4KE0
| Crystal structure of BACE1 in complex with hydroxyethylamine-macrocyclic inhibitor 13 | Descriptor: | (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(16),12,14-trien-5-one, Beta-secretase 1, GLYCEROL, ... | Authors: | Whittington, D.A, Long, A.M, Li, V. | Deposit date: | 2013-04-25 | Release date: | 2013-07-03 | Last modified: | 2013-07-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity. Bioorg.Med.Chem.Lett., 23, 2013
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6XSW
| Structure of the Notch3 NRR in complex with an antibody Fab Fragment | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Anti-N3 Fab Heavy Chain, ... | Authors: | Bard, J. | Deposit date: | 2020-07-16 | Release date: | 2021-07-21 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.98 Å) | Cite: | NOTCH3-targeted antibody drug conjugates regress tumors by inducing apoptosis in receptor cells and through transendocytosis into ligand cells. Cell Rep Med, 2, 2021
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4XKX
| Crystal structure of BACE1 in complex with 2-aminooxazoline 3-azaxanthene inhibitor 28 | Descriptor: | (5S)-7-(2-fluoropyridin-3-yl)-3-(2-fluoropyridin-4-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine, Beta-secretase 1, GLYCEROL, ... | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2015-01-12 | Release date: | 2015-02-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Development of 2-aminooxazoline 3-azaxanthenes as orally efficacious beta-secretase inhibitors for the potential treatment of Alzheimer's disease. Bioorg.Med.Chem.Lett., 25, 2015
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3F7B
| Crystal Structure of soluble domain of CA4 in complex with small molecule. | Descriptor: | Carbonic anhydrase 4, N-(2-phenylethyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide, ZINC ION | Authors: | Greasley, S.E, Ferre, R.A.A, Pauly, T.A, Paz, R. | Deposit date: | 2008-11-07 | Release date: | 2009-09-22 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Thioether benzenesulfonamide inhibitors of carbonic anhydrases II and IV: structure-based drug design, synthesis, and biological evaluation. Bioorg.Med.Chem., 18, 2010
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3F7U
| Crystal Structure of soluble domain of CA4 in complex with small molecule. | Descriptor: | Carbonic anhydrase 4, N-(3-methoxypropyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide, ZINC ION | Authors: | Pauly, T.A, Ferre, R.A.A, Greasley, S.E, Paz, R. | Deposit date: | 2008-11-10 | Release date: | 2009-09-22 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Thioether benzenesulfonamide inhibitors of carbonic anhydrases II and IV: structure-based drug design, synthesis, and biological evaluation. Bioorg.Med.Chem., 18, 2010
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