5B1A
| Bovine heart cytochrome c oxidase in the fully oxidized state at 1.5 angstrom resolution | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | Authors: | Yano, N, Muramoto, K, Shimada, A, Takemura, S, Baba, J, Fujisawa, H, Mochizuki, M, Shinzawa-Itoh, K, Yamashita, E, Tsukihara, T, Yoshikawa, S. | Deposit date: | 2015-12-01 | Release date: | 2016-09-14 | Last modified: | 2020-02-26 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | The Mg2+-containing Water Cluster of Mammalian Cytochrome c Oxidase Collects Four Pumping Proton Equivalents in Each Catalytic Cycle. J.Biol.Chem., 291, 2016
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7D5X
| Bovine heart cytochrome c oxidase in a catalytic intermediate, IO10, at 1.74 angstrom resolution | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | Authors: | Tsukihara, T, Shimada, A. | Deposit date: | 2020-09-28 | Release date: | 2021-07-21 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Critical roles of the Cu B site in efficient proton pumping as revealed by crystal structures of mammalian cytochrome c oxidase catalytic intermediates. J.Biol.Chem., 297, 2021
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7D5W
| Bovine heart cytochrome c oxidase in a catalytic intermediate of O at 1.84 angstrom resolution | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | Authors: | Tsukihara, T, Shimada, A. | Deposit date: | 2020-09-28 | Release date: | 2021-07-21 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Critical roles of the Cu B site in efficient proton pumping as revealed by crystal structures of mammalian cytochrome c oxidase catalytic intermediates. J.Biol.Chem., 297, 2021
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4Q7F
| 1.98 Angstrom Crystal Structure of Putative 5'-Nucleotidase from Staphylococcus aureus in complex with Adenosine. | Descriptor: | (2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-tetrahydro-2-(hydroxymethyl)furan-3-ol, 5' nucleotidase family protein, MAGNESIUM ION, ... | Authors: | Minasov, G, Nocadello, S, Shuvalova, L, Dubrovska, I, Winsor, J, Bagnoli, F, Falugi, F, Bottomley, M, Grandi, G, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2014-04-24 | Release date: | 2014-05-07 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | 1.98 Angstrom Crystal Structure of Putative 5'-Nucleotidase from Staphylococcus aureus in complex with Adenosine. TO BE PUBLISHED
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4QB3
| Crystal structure of the first bromodomain of human BRD4 in complex with Olinone | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-[4-(1-oxo-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl)butyl]acetamide | Authors: | Plotnikov, A.N, Joshua, J, Zhou, M.-M. | Deposit date: | 2014-05-06 | Release date: | 2015-04-22 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (0.94 Å) | Cite: | Selective chemical modulation of gene transcription favors oligodendrocyte lineage progression. Chem.Biol., 21, 2014
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5BMH
| Nitroxide Spin Labels in Protein GB1: T44 Mutant, Crystal Form B | Descriptor: | Immunoglobulin G-binding protein G, S-[(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate | Authors: | Cunningham, T.C, Horne, W.S, Saxena, S. | Deposit date: | 2015-05-22 | Release date: | 2016-04-06 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Rotameric preferences of a protein spin label at edge-strand beta-sheet sites. Protein Sci., 25, 2016
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4HNF
| Crystal structure of ck1d in complex with pf4800567 | Descriptor: | 3-[(3-chlorophenoxy)methyl]-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Casein kinase I isoform delta | Authors: | Huang, X, Long, A.M, Zhao, H. | Deposit date: | 2012-10-19 | Release date: | 2012-11-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Structural basis for the potent and selective inhibition of casein kinase 1 epsilon. J.Med.Chem., 55, 2012
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5BMG
| Nitroxide Spin Labels in Protein GB1: E15 Mutant | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Immunoglobulin G-binding protein G, S-[(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate | Authors: | Cunningham, T.C, Horne, W.S, Saxena, S. | Deposit date: | 2015-05-22 | Release date: | 2016-04-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Rotameric preferences of a protein spin label at edge-strand beta-sheet sites. Protein Sci., 25, 2016
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3VHC
| Hsp90 alpha N-terminal domain in complex with a macrocyclic inhibitor | Descriptor: | 4-amino-20,22-dimethyl-13-oxa-7-thia-3,5,17-triazatetracyclo[17.3.1.1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8(24),9,11,19,21-nonaen-18-one, Heat shock protein HSP 90-alpha, MAGNESIUM ION | Authors: | Fukami, T.A, Ono, N. | Deposit date: | 2011-08-24 | Release date: | 2012-07-18 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Design and synthesis of novel macrocyclic 2-amino-6-arylpyrimidine Hsp90 inhibitors Bioorg.Med.Chem.Lett., 22, 2012
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3W1M
| Crystal structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with 5-bromoorotate | Descriptor: | 5-bromo-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid, COBALT HEXAMMINE(III), Dihydroorotate dehydrogenase (fumarate), ... | Authors: | Inaoka, D.K, Iida, M, Tabuchi, T, Lee, N, Matsuoka, S, Shiba, T, Sakamoto, K, Suzuki, S, Balogun, E.O, Nara, T, Aoki, T, Inoue, M, Honma, T, Tanaka, A. | Deposit date: | 2012-11-16 | Release date: | 2013-11-20 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with 5-bromoorotate To be Published
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6S3I
| Crystal structure of helicase Pif1 from Thermus oshimai in complex with ssDNA (dT)18 and ADP-MgF4 | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, DNA (5'-D(P*TP*TP*TP*TP*T)-3'), MAGNESIUM ION, ... | Authors: | Dai, Y.X, Chen, W.F, Teng, F.Y, Liu, N.N, Hou, X.M, Dou, S.X, Rety, S, Xi, X.G. | Deposit date: | 2019-06-25 | Release date: | 2021-01-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.455 Å) | Cite: | Structural and functional studies of SF1B Pif1 from Thermus oshimai reveal dimerization-induced helicase inhibition. Nucleic Acids Res., 49, 2021
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3VF3
| Crystal Structure of Human Beta Secretase in Complex with NVP-BQQ711 | Descriptor: | (3S,4S,5R)-3-(4-amino-3-bromo-5-fluorobenzyl)-5-{[3-(1,1-difluoroethyl)benzyl]amino}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, Beta-secretase 1 | Authors: | Rondeau, J.M, Bourgier, E. | Deposit date: | 2012-01-09 | Release date: | 2012-11-21 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides J.Med.Chem., 55, 2012
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3VG1
| Crystal Structure of Human Beta Secretase in Complex with NVP-BUR436, derived from a soaking experiment | Descriptor: | (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-{[3-(2,2-difluoroethyl)-1H-indol-5-yl]methyl}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, Beta-secretase 1 | Authors: | Rondeau, J.M, Bourgier, E. | Deposit date: | 2012-01-10 | Release date: | 2012-11-21 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides J.Med.Chem., 55, 2012
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3VID
| Crystal structure of human VEGFR2 kinase domain with Compound A. | Descriptor: | 4,5,6,11-tetrahydro-1H-pyrazolo[4',3':6,7]cyclohepta[1,2-b]indole, Vascular endothelial growth factor receptor 2 | Authors: | Iwata, H, Oki, H, Okada, K, Takagi, T, Tawada, M, Miyazaki, Y, Imamura, S, Hori, A, Hixon, M.S, Kimura, H, Miki, H. | Deposit date: | 2011-09-29 | Release date: | 2012-08-15 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | A Back-to-Front Fragment-Based Drug Design Search Strategy Targeting the DFG-Out Pocket of Protein Tyrosine Kinases. ACS MED.CHEM.LETT., 3, 2012
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3W1T
| Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with MII-3-095 | Descriptor: | 2,6-dioxo-5-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid, COBALT HEXAMMINE(III), Dihydroorotate dehydrogenase (fumarate), ... | Authors: | Inaoka, D.K, Iida, M, Tabuchi, T, Lee, N, Matsuoka, S, Shiba, T, Sakamoto, K, Suzuki, S, Balogun, E.O, Nara, T, Aoki, T, Inoue, M, Honma, T, Tanaka, A, Harada, S, Kita, K. | Deposit date: | 2012-11-21 | Release date: | 2013-11-27 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with MII-3-095 To be Published
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8UMP
| T33-ml35 - Designed Tetrahedral Protein Cage Using Machine Learning Algorithms | Descriptor: | T33-ml35-redesigned-CutA-fold, T33-ml35-redesigned-TPR-domain-fold | Authors: | Castells-Graells, R, Meador, K, Sawaya, M.R, Yeates, T.O. | Deposit date: | 2023-10-18 | Release date: | 2023-11-15 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (2.92 Å) | Cite: | A suite of designed protein cages using machine learning and protein fragment-based protocols. Structure, 32, 2024
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6RLO
| Crystal structure of AT1412dm Fab fragment in complex with CD9 large extracellular loop | Descriptor: | AT1412dm Fab Fragment (Heavy Chain), AT1412dm Fab Fragment (Light Chain), CD9 antigen, ... | Authors: | Neviani, V, Pearce, N.M, Pos, W, Schotte, R, Spits, H, Gros, P. | Deposit date: | 2019-05-02 | Release date: | 2021-05-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural basis of a homo-dimerization site in tetraspanin CD9 targeted by a melanoma patient-derived antibody To Be Published
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8UF0
| T33-ml23 - Designed Tetrahedral Protein Cage Using Machine Learning Algorithms | Descriptor: | T33-ml23-redesigned-CutA-fold, T33-ml23-redesigned-tandem-BMC-T-fold | Authors: | Castells-Graells, R, Meador, K, Sawaya, M.R, Yeates, T.O. | Deposit date: | 2023-10-03 | Release date: | 2023-11-15 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (2.02 Å) | Cite: | A suite of designed protein cages using machine learning and protein fragment-based protocols. Structure, 32, 2024
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4HY4
| Crystal structure of cIAP1 BIR3 bound to T3170284 | Descriptor: | (3S,8aR)-2-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide, Baculoviral IAP repeat-containing protein 2, ZINC ION | Authors: | Dougan, D.R, Mol, C.D, Snell, G.P. | Deposit date: | 2012-11-12 | Release date: | 2013-01-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.249 Å) | Cite: | Design and Synthesis of Potent Inhibitor of Apoptosis (IAP) Proteins Antagonists Bearing an Octahydropyrrolo[1,2-a]pyrazine Scaffold as a Novel Proline Mimetic. J.Med.Chem., 56, 2013
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7EFL
| Crystal structure of the gastric proton pump K791S in (BYK)E2BeF state | Descriptor: | (7R,8R,9S)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[1,2-h][1,7]naphthyridine-7,8-diol, 2-acetamido-2-deoxy-beta-D-glucopyranose, MAGNESIUM ION, ... | Authors: | Abe, K, Yamamoto, K, Irie, K. | Deposit date: | 2021-03-22 | Release date: | 2021-09-01 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Gastric proton pump with two occluded K + engineered with sodium pump-mimetic mutations. Nat Commun, 12, 2021
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7EFM
| Crystal structure of the gastric proton pump K791S/E820D/Y340N in (BYK)E2BeF state | Descriptor: | (7R,8R,9S)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[1,2-h][1,7]naphthyridine-7,8-diol, 2-acetamido-2-deoxy-beta-D-glucopyranose, MAGNESIUM ION, ... | Authors: | Abe, K, Yamamoto, K, Irie, K. | Deposit date: | 2021-03-22 | Release date: | 2021-09-01 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Gastric proton pump with two occluded K + engineered with sodium pump-mimetic mutations. Nat Commun, 12, 2021
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7EFN
| Crystal structure of the gastric proton pump K791S/E820D/Y340N/E936V in (BYK)E2BeF state | Descriptor: | (7R,8R,9S)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[1,2-h][1,7]naphthyridine-7,8-diol, 2-acetamido-2-deoxy-beta-D-glucopyranose, MAGNESIUM ION, ... | Authors: | Abe, K, Yamamoto, K, Irie, K. | Deposit date: | 2021-03-22 | Release date: | 2021-09-01 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Gastric proton pump with two occluded K + engineered with sodium pump-mimetic mutations. Nat Commun, 12, 2021
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3W22
| Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with MII-3-125 | Descriptor: | 5-[2-(4-tert-butylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid, COBALT HEXAMMINE(III), Dihydroorotate dehydrogenase (fumarate), ... | Authors: | Inaoka, D.K, Iida, M, Tabuchi, T, Lee, N, Matsuoka, S, Shiba, T, Sakamoto, K, Suzuki, S, Balogun, E.O, Nara, T, Aoki, T, Inoue, M, Honma, T, Tanaka, A, Harada, S, Kita, K. | Deposit date: | 2012-11-26 | Release date: | 2013-11-27 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with MII-3-125 To be Published
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5ADI
| Structure of human nNOS R354A G357D mutant heme domain in complex with 7-(((5-((Methylamino)methyl)pyridin-3-yl)oxy)methyl)quinolin-2- amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[[5-[(methylideneamino)methyl]pyridin-3-yl]oxymethyl]quinolin-2-amine, NITRIC OXIDE SYNTHASE, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2015-08-20 | Release date: | 2015-10-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Phenyl Ether- and Aniline-Containing 2-Aminoquinolines as Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem., 58, 2015
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4HNI
| crystal structure of ck1e in complex with PF4800567 | Descriptor: | 3-[(3-chlorophenoxy)methyl]-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Casein kinase I isoform epsilon, SULFATE ION | Authors: | Huang, X, Long, A.M, Zhao, H. | Deposit date: | 2012-10-19 | Release date: | 2012-11-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.74 Å) | Cite: | Structural basis for the potent and selective inhibition of casein kinase 1 epsilon. J.Med.Chem., 55, 2012
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