4ISH
 
 | | Structure of FACTOR VIIA in complex with the inhibitor BMS-593214 also known as 2'-[(6R,6AR,11BR)-2-CARBAMIMIDOYL-6,6A,7,11B-TETRAHYDRO-5H-INDENO[2,1-C]QUINOLIN-6-YL]-5'-HYDROXY-4'-METHOXYBIPHENYL-4-CARBOXYLIC ACID | | Descriptor: | 2'-[(6R,6aR,11bR)-2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5'-hydroxy-4'-methoxybiphenyl-4-carboxylic acid, CALCIUM ION, Factor VII heavy chain, ... | | Authors: | Wei, A. | | Deposit date: | 2013-01-16 | | Release date: | 2013-03-20 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Discovery and gram-scale synthesis of BMS-593214, a potent, selective FVIIa inhibitor.
Bioorg.Med.Chem.Lett., 23, 2013
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2B1F
 | | Antiparallel four-stranded coiled coil specified by a 3-3-1 hydrophobic heptad repeat | | Descriptor: | General control protein GCN4 | | Authors: | Deng, Y, Liu, J, Zheng, Q, Eliezer, D, Kallenbach, N.R, Lu, M. | | Deposit date: | 2005-09-15 | | Release date: | 2006-01-31 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Antiparallel four-stranded coiled coil specified by a 3-3-1 hydrophobic heptad repeat.
Structure, 14, 2006
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4ISI
 | | Structure of FACTOR VIIA in complex with the inhibitor (6S)-N-(4-CARBAMIMIDOYLBENZYL)-1-CHLORO-3-(CYCLOBUTYLAMINO)-8,8-DIETHYL-4-OXO-4,6,7,8-TETRAHYDROPYRROLO[1,2-A]PYRAZINE-6-CARBOXAMIDE | | Descriptor: | (6S)-N-(4-carbamimidoylbenzyl)-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide, CALCIUM ION, Factor VII heavy chain, ... | | Authors: | Wei, A. | | Deposit date: | 2013-01-16 | | Release date: | 2013-02-27 | | Last modified: | 2013-03-06 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Design and synthesis of bicyclic pyrazinone and pyrimidinone amides as potent TF-FVIIa inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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5MEV
 | | MCL1 FAB COMPLEX IN COMPLEX WITH COMPOUND 21 | | Descriptor: | (5~{R},13~{S},17~{S})-5-[(3,4-dichlorophenyl)methyl]-8-methyl-13-[(4-methylsulfonylphenyl)methyl]-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20,22,24-triene-3,7,15,26-tetrone, Fab Heavy Chain, Fab Light Chain, ... | | Authors: | Hargreaves, D. | | Deposit date: | 2016-11-16 | | Release date: | 2017-01-18 | | Last modified: | 2017-03-08 | | Method: | X-RAY DIFFRACTION (2.94 Å) | | Cite: | Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors
Acs Med.Chem.Lett., 8, 2017
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4IZ0
 | | Crystal structure of HCV NS5B polymerase in complex with 2,4,5-trichloro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide | | Descriptor: | 2,4,5-trichloro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide, RNA-directed RNA polymerase | | Authors: | Coulombe, R. | | Deposit date: | 2013-01-29 | | Release date: | 2013-04-17 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Discovery of a novel series of non-nucleoside thumb pocket 2 HCV NS5B polymerase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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5MSG
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5MMG
 | | Crystal structure of CREBBP bromodomain complexed with UT07C | | Descriptor: | 1-[4-ethoxy-3-[(1-methylsulfonylindol-6-yl)amino]phenyl]ethanone, CREB-binding protein | | Authors: | Zhu, J, Caflisch, A. | | Deposit date: | 2016-12-09 | | Release date: | 2017-12-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | Binding Motifs in the CBP Bromodomain: An Analysis of 20 Crystal Structures of Complexes with Small Molecules.
ACS Med Chem Lett, 9, 2018
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5MPN
 | | Crystal structure of CREBBP bromodomain complexed with FA26 | | Descriptor: | 1,2-ETHANEDIOL, 1-[4-ethoxy-3-[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]ethanone, CREB-binding protein | | Authors: | Zhu, J, Caflisch, A. | | Deposit date: | 2016-12-16 | | Release date: | 2018-01-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | Binding Motifs in the CBP Bromodomain: An Analysis of 20 Crystal Structures of Complexes with Small Molecules.
ACS Med Chem Lett, 9, 2018
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2B22
 | | Antiparallel four-stranded coiled coil specified by a 3-3-1 hydrophobic heptad repeat | | Descriptor: | General control protein GCN4, SODIUM ION | | Authors: | Deng, Y, Liu, J, Zheng, Q, Eliezer, D, Kallenbach, N.R, Lu, M. | | Deposit date: | 2005-09-16 | | Release date: | 2006-01-31 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Antiparallel four-stranded coiled coil specified by a 3-3-1 hydrophobic heptad repeat.
Structure, 14, 2006
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4JTC
 | | Crystal structure of Kv1.2-2.1 paddle chimera channel in complex with Charybdotoxin in Cs+ | | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, CESIUM ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Banerjee, A, Lee, A, Campbell, E, MacKinnon, R. | | Deposit date: | 2013-03-23 | | Release date: | 2013-06-12 | | Last modified: | 2019-12-25 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Structure of a pore-blocking toxin in complex with a eukaryotic voltage-dependent K(+) channel.
Elife, 2, 2013
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4JTD
 | | Crystal structure of Kv1.2-2.1 paddle chimera channel in complex with Lys27Met mutant of Charybdotoxin | | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, POTASSIUM ION, ... | | Authors: | Banerjee, A, Lee, A, Campbell, E, MacKinnon, R. | | Deposit date: | 2013-03-23 | | Release date: | 2013-06-12 | | Last modified: | 2019-12-25 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Structure of a pore-blocking toxin in complex with a eukaryotic voltage-dependent K(+) channel.
Elife, 2, 2013
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5MWH
 | | Crystal structure of the human BRPF1 bromodomain in complex with BZ089 | | Descriptor: | NITRATE ION, Peregrin, ~{N}-[1,4-dimethyl-7-morpholin-4-yl-2,3-bis(oxidanylidene)quinoxalin-6-yl]-4-(2-methylpropyl)benzenesulfonamide | | Authors: | Zhu, J, Caflisch, A. | | Deposit date: | 2017-01-18 | | Release date: | 2018-02-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structure-based discovery of selective BRPF1 bromodomain inhibitors.
Eur J Med Chem, 155, 2018
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2EI9
 | | Crystal structure of R1Bm endonuclease domain | | Descriptor: | ACETIC ACID, Non-LTR retrotransposon R1Bmks ORF2 protein | | Authors: | Maita, N, Aoyagi, H, Osanai, M, Shirakawa, M, Fujiwara, H. | | Deposit date: | 2007-03-12 | | Release date: | 2007-07-17 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Characterization of the sequence specificity of the R1Bm endonuclease domain by structural and biochemical studies.
Nucleic Acids Res., 35, 2007
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6URQ
 | | Complex structure of human poly-ADP-ribosyltransferase TNKS1 ARC2-ARC3 and P antigen family member 4 (PAGE4) | | Descriptor: | GLYCEROL, P antigen family member 4, Poly [ADP-ribose] polymerase tankyrase-1, ... | | Authors: | Zheng, Y, Koirala, S, Miller, D, Potts, P.R. | | Deposit date: | 2019-10-24 | | Release date: | 2020-07-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Tissue-Specific Regulation of the Wnt/ beta-Catenin Pathway by PAGE4 Inhibition of Tankyrase.
Cell Rep, 32, 2020
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1IYS
 | | Crystal Structure of Class A beta-Lactamase Toho-1 | | Descriptor: | BETA-LACTAMASE TOHO-1, SULFATE ION | | Authors: | Ibuka, A.S, Ishii, Y, Yamaguchi, K, Matsuzawa, H, Sakai, H. | | Deposit date: | 2002-09-06 | | Release date: | 2003-10-14 | | Last modified: | 2022-12-21 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystal Structure of Extended-Spectrum beta-Lactamase Toho-1: Insights into the Molecular Mechanism for
Catalytic Reaction and Substrate Specificity Expansion
Biochemistry, 42, 2003
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5MWJ
 | | Structure Enabled Discovery of a Stapled Peptide Inhibitor to Target the Oncogenic Transcriptional Repressor TLE1 | | Descriptor: | DIMETHYL SULFOXIDE, Transducin-like enhancer protein 1, pepide inhibtor | | Authors: | McGrath, S, Tortorici, M, Vidler, L, Drouin, L, Westwood, I, Gimeson, P, Van Montfort, R, Hoelder, S. | | Deposit date: | 2017-01-18 | | Release date: | 2017-04-05 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Structure-Enabled Discovery of a Stapled Peptide Inhibitor to Target the Oncogenic Transcriptional Repressor TLE1.
Chemistry, 23, 2017
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5GT4
 | | Crystal structure of the human vitamin D receptor ligand binding domain complexed with (1R,2S,3R,5Z,7E,14beta,17alpha)-2-cyanopropoxy-9,10-secocholesta-5,7,10-triene-1,3,25-triol | | Descriptor: | 4-{[(1R,2S,3R,5Z,7E,14beta,17alpha)-1,3,25-trihydroxy-9,10-secocholesta-5,7,10-trien-2-yl]oxy}butanenitrile, Vitamin D3 receptor | | Authors: | Takimoto-Kamimura, M. | | Deposit date: | 2016-08-18 | | Release date: | 2016-11-09 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Crystal structure of the human vitamin D receptor ligand binding domain complexed with (1R,2S,3R,5Z,7E,14beta,17alpha)-2-cyanopropoxy-9,10-secocholesta-5,7,10-triene-1,3,25-triol
To Be Published
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5MYF
 | | Convergent evolution involving dimeric and trimeric dUTPases in signalling. | | Descriptor: | dUTPase from DI S. aureus phage | | Authors: | Donderis, J, Bowring, J, Maiques, E, Ciges-Tomas, J.R, Alite, C, Mehmedov, I, Tormo-Mas, M.A, Penades, J.R, Marina, A. | | Deposit date: | 2017-01-26 | | Release date: | 2017-09-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Convergent evolution involving dimeric and trimeric dUTPases in pathogenicity island mobilization.
PLoS Pathog., 13, 2017
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5MWZ
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3T9I
 | | Pim1 complexed with a novel 3,6-disubstituted indole at 2.6 Ang Resolution | | Descriptor: | 2-methoxy-4-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenol, Proto-oncogene serine/threonine-protein kinase pim-1 | | Authors: | Bellamacina, C, Shu, W, Le, V, Nishiguchi, G, Bussiere, D. | | Deposit date: | 2011-08-02 | | Release date: | 2011-10-12 | | Last modified: | 2011-11-02 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of novel 3,5-disubstituted indole derivatives as potent inhibitors of Pim-1, Pim-2, and Pim-3 protein kinases.
Bioorg.Med.Chem.Lett., 21, 2011
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8E3N
 | | Crystal structure of pregnane X receptor ligand binding domain complexed with rifamycin S | | Descriptor: | Nuclear receptor subfamily 1 group I member 2, Rifamycin S | | Authors: | Huber, A.D, Poudel, S, Seetharaman, J, Miller, D.J, Lin, W, Chen, T. | | Deposit date: | 2022-08-17 | | Release date: | 2023-03-15 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure-guided approach to modulate small molecule binding to a promiscuous ligand-activated protein.
Proc.Natl.Acad.Sci.USA, 120, 2023
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1GUY
 | | Structural Basis for Thermophilic Protein Stability: Structures of Thermophilic and Mesophilic Malate Dehydrogenases | | Descriptor: | CADMIUM ION, MALATE DEHYDROGENASE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Dalhus, B, Sarinen, M, Sauer, U.H, Eklund, P, Johansson, K, Karlsson, A, Ramaswamy, S, Bjork, A, Synstad, B, Naterstad, K, Sirevag, R, Eklund, H. | | Deposit date: | 2002-02-04 | | Release date: | 2002-02-15 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Basis for Thermophilic Protein Stability: Structures of Thermophilic and Mesophilic Malate Dehydrogenases
J.Mol.Biol., 318, 2002
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5GTN
 | | Human PPARgamma ligand binding dmain complexed with R35 | | Descriptor: | 2-[4-[5-[(1~{R})-1-[(3,5-dimethoxyphenyl)carbamoyl-(phenylmethyl)carbamoyl]oxypropyl]-1,2-oxazol-3-yl]phenoxy]-2-methyl-propanoic acid, Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor gamma | | Authors: | Jang, J.Y, Suh, S.W. | | Deposit date: | 2016-08-22 | | Release date: | 2017-07-05 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural basis for differential activities of enantiomeric PPAR gamma agonists: Binding of S35 to the alternate site.
Biochim. Biophys. Acta, 1865, 2017
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1HC8
 | | CRYSTAL STRUCTURE OF A CONSERVED RIBOSOMAL PROTEIN-RNA COMPLEX | | Descriptor: | 58 NUCLEOTIDE RIBOSOMAL 23S RNA DOMAIN, MAGNESIUM ION, OSMIUM ION, ... | | Authors: | Conn, G.L, Draper, D.E, Lattman, E.E, Gittis, A.G. | | Deposit date: | 2001-04-27 | | Release date: | 2002-05-23 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | A Compact RNA Tertiary Structure Contains a Buried Backbone-K+ Complex
J.Mol.Biol., 318, 2002
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8DNH
 | | Cryo-EM structure of nonmuscle beta-actin | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Actin, cytoplasmic 1, ... | | Authors: | Arora, A.S, Huang, H.L, Heissler, S.M, Chinthalapudi, K. | | Deposit date: | 2022-07-11 | | Release date: | 2023-04-12 | | Method: | ELECTRON MICROSCOPY (2.99 Å) | | Cite: | Structural insights into actin isoforms.
Elife, 12, 2023
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