5DKE
| Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a 3-naphthyl-substituted, methyl, cis-diaryl-ethylene compound 4,4'-[2-(naphthalen-2-yl)prop-1-ene-1,1-diyl]diphenol | Descriptor: | 4,4'-[2-(naphthalen-2-yl)prop-1-ene-1,1-diyl]diphenol, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | Deposit date: | 2015-09-03 | Release date: | 2016-05-04 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor. Mol.Syst.Biol., 12, 2016
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5DL4
| Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a phenylamino-substituted, methyl, triaryl-ethylene derivative 4,4'-{2-[3-(phenylamino)phenyl]prop-1-ene-1,1-diyl}diphenol | Descriptor: | 4,4'-{2-[3-(phenylamino)phenyl]prop-1-ene-1,1-diyl}diphenol, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | Deposit date: | 2015-09-04 | Release date: | 2016-05-04 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor. Mol.Syst.Biol., 12, 2016
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7S25
| ROCK1 IN COMPLEX WITH LIGAND G4998 | Descriptor: | 2-[3-(methoxymethyl)phenyl]-N-[4-(1H-pyrazol-4-yl)phenyl]acetamide, CHLORIDE ION, Rho-associated protein kinase 1 | Authors: | Ganichkin, O, Harris, S.F, Steinbacher, S. | Deposit date: | 2021-09-03 | Release date: | 2022-10-05 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.337 Å) | Cite: | Chemical space docking enables large-scale structure-based virtual screening to discover ROCK1 kinase inhibitors. Nat Commun, 13, 2022
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5N0D
| Crystal structure of human carbonic anhydrase II in complex with (R)-4-(6,7-dihydroxy-1-phenyl-3,4-tetrahydroisoquinoline-1H-2-carbonyl)benzenesulfonamide. | Descriptor: | (R)-4-(6,7-dihydroxy-1-phenyl-3,4-tetrahydroisoquinoline-1H-2-carbonyl)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Di Fiore, A, De Simone, G. | Deposit date: | 2017-02-02 | Release date: | 2017-05-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Probing Molecular Interactions between Human Carbonic Anhydrases (hCAs) and a Novel Class of Benzenesulfonamides. J. Med. Chem., 60, 2017
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7S26
| ROCK1 IN COMPLEX WITH LIGAND G5018 | Descriptor: | 2-[methyl(phenyl)amino]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydropyridin-1(2H)-yl]ethan-1-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Rho-associated protein kinase 1 | Authors: | Ganichkin, O, Harris, S.F, Steinbacher, S. | Deposit date: | 2021-09-03 | Release date: | 2022-10-05 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.744 Å) | Cite: | Chemical space docking enables large-scale structure-based virtual screening to discover ROCK1 kinase inhibitors. Nat Commun, 13, 2022
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5DTV
| Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a dimethyl-substituted, 3,4-diarylthiophene dioxide core ligand | Descriptor: | 3,4-bis(4-hydroxy-2-methylphenyl)-1H-1lambda~6~-thiophene-1,1-dione, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | Deposit date: | 2015-09-18 | Release date: | 2016-05-04 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.295 Å) | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor. Mol.Syst.Biol., 12, 2016
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5DRM
| Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a dichloro-substituted, 2,5-diarylthiophene-core ligand 4,4'-thiene-2,5-diylbis(3-chlorophenol) | Descriptor: | 4,4'-thiene-2,5-diylbis(3-chlorophenol), Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | Deposit date: | 2015-09-16 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.241 Å) | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor. Mol.Syst.Biol., 12, 2016
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1IQZ
| OXIDIZED [4Fe-4S] FERREDOXIN FROM BACILLUS THERMOPROTEOLYTICUS (FORM I) | Descriptor: | Ferredoxin, IRON/SULFUR CLUSTER, SULFATE ION | Authors: | Fukuyama, K, Okada, T, Kakuta, Y, Takahashi, Y. | Deposit date: | 2001-08-30 | Release date: | 2002-02-13 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (0.92 Å) | Cite: | Atomic resolution structures of oxidized [4Fe-4S] ferredoxin from Bacillus thermoproteolyticus in two crystal forms: systematic distortion of [4Fe-4S] cluster in the protein. J.Mol.Biol., 315, 2002
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4IVT
| Crystal structure of BACE1 with its inhibitor | Descriptor: | Beta-secretase 1, N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(1H-indol-1-yl)acetamide, SULFATE ION | Authors: | Chen, T.T, Li, L, Chen, W.Y, Xu, Y.C. | Deposit date: | 2013-01-23 | Release date: | 2013-11-13 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Virtual screening and structure-based discovery of indole acylguanidines as potent beta-secretase (BACE1) inhibitors Molecules, 18, 2013
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4OD4
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1ML5
| Structure of the E. coli ribosomal termination complex with release factor 2 | Descriptor: | 30S 16S RIBOSOMAL RNA, 30S RIBOSOMAL PROTEIN S10, 30S RIBOSOMAL PROTEIN S11, ... | Authors: | Klaholz, B.P, Pape, T, Zavialov, A.V, Myasnikov, A.G, Orlova, E.V, Vestergaard, B, Ehrenberg, M, van Heel, M. | Deposit date: | 2002-08-30 | Release date: | 2003-01-14 | Last modified: | 2024-02-14 | Method: | ELECTRON MICROSCOPY (14 Å) | Cite: | Structure of the Escherichia coli ribosomal termination complex with release factor 2 Nature, 421, 2003
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6NE0
| Structure of double-stranded target DNA engaged Csy complex from Pseudomonas aeruginosa (PA-14) | Descriptor: | CRISPR RNA (60-MER), CRISPR target DNA (44-MER), CRISPR-associated endonuclease Cas6/Csy4, ... | Authors: | Chowdhury, S, Rollins, M.F, Carter, J, Golden, S.M, Miettinen, H.M, Santiago-Frangos, A, Faith, D, Lawrence, M.C, Wiedenheft, B, Lander, G.C. | Deposit date: | 2018-12-15 | Release date: | 2018-12-26 | Last modified: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Structure Reveals a Mechanism of CRISPR-RNA-Guided Nuclease Recruitment and Anti-CRISPR Viral Mimicry. Mol. Cell, 74, 2019
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1NHG
| CRYSTAL STRUCTURE ANALYSIS OF PLASMODIUM FALCIPARUM ENOYL-ACYL-CARRIER-PROTEIN REDUCTASE WITH TRICLOSAN | Descriptor: | NICOTINAMIDE-ADENINE-DINUCLEOTIDE, TRICLOSAN, enoyl-acyl carrier reductase | Authors: | Perozzo, R, Kuo, M, Sidhu, A.S, Valiyaveettil, J.T, Bittman, R, Jacobs Jr, W.R, Fidock, D.A, Sacchettini, J.C. | Deposit date: | 2002-12-19 | Release date: | 2003-02-25 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Structural Elucidation of the Specificity of the Antibacterial Agent Triclosan for
Malarial Enoyl Acyl Carrier Protein Reductase J.Biol.Chem., 277, 2002
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1NLA
| Solution Structure of Switch Arc, a Mutant with 3(10) Helices Replacing a Wild-Type Beta-Ribbon | Descriptor: | Transcriptional repressor arc | Authors: | Cordes, M.H, Walsh, N.P, McKnight, C.J, Sauer, R.T. | Deposit date: | 2003-01-06 | Release date: | 2003-03-18 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Solution structure of Switch Arc, a mutant with 3(10) helices replacing a wild-type beta-ribbon J.Mol.Biol., 326, 2003
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1NHW
| Crystal Structure Analysis of Plasmodium falciparum enoyl-acyl-carrier-protein reductase | Descriptor: | 2-(2,4-DICHLORO-PHENYLAMINO)-PHENOL, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, enoyl-acyl carrier reductase | Authors: | Perozzo, R, Kuo, M, Sidhu, A.S, Valiyaveettil, J.T, Bittman, R, Jacobs Jr, W.R, Fidock, D.A, Sacchettini, J.C. | Deposit date: | 2002-12-19 | Release date: | 2003-02-25 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structural Elucidation of the Specificity of the Antibacterial Agent Triclosan for
Malarial Enoyl Acyl Carrier Protein Reductase Year J.Biol.Chem., 277, 2002
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1IR0
| OXIDIZED [4Fe-4S] FERREDOXIN FROM BACILLUS THERMOPROTEOLYTICUS (FORM II) | Descriptor: | Ferredoxin, IRON/SULFUR CLUSTER, SULFATE ION | Authors: | Fukuyama, K, Okada, T, Kakuta, Y, Takahashi, Y. | Deposit date: | 2001-08-30 | Release date: | 2002-02-13 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Atomic resolution structures of oxidized [4Fe-4S] ferredoxin from Bacillus thermoproteolyticus in two crystal forms: systematic distortion of [4Fe-4S] cluster in the protein. J.Mol.Biol., 315, 2002
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3PY3
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1IFD
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5NQE
| Human PARP14 (ARTD8), catalytic fragment in complex with an N-aryl piperazine inhibitor | Descriptor: | 3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxidanylidene-butanoyl]amino]benzamide, Poly [ADP-ribose] polymerase 14 | Authors: | Karlberg, T, Thorsell, A.G, Schuler, H. | Deposit date: | 2017-04-20 | Release date: | 2017-05-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.71 Å) | Cite: | Design and synthesis of potent inhibitors of the mono(ADP-ribosyl)transferase, PARP14. Bioorg. Med. Chem. Lett., 27, 2017
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1JMG
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6GVT
| Hybrid structure of the pRN1 helix bundle domain in complex with DNA and 2 ATP molecules | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, DNA (5'-D(*CP*TP*GP*TP*GP*CP*TP*CP*A)-3'), MAGNESIUM ION, ... | Authors: | Boudet, J, Wiegand, T, Meier, B.H, Lipps, G, Allain, F.H.-T. | Deposit date: | 2018-06-21 | Release date: | 2018-12-26 | Last modified: | 2019-08-21 | Method: | SOLID-STATE NMR, SOLUTION NMR | Cite: | A Small Helical Bundle Prepares Primer Synthesis by Binding Two Nucleotides that Enhance Sequence-Specific Recognition of the DNA Template. Cell, 176, 2019
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2SIC
| REFINED CRYSTAL STRUCTURE OF THE COMPLEX OF SUBTILISIN BPN' AND STREPTOMYCES SUBTILISIN INHIBITOR AT 1.8 ANGSTROMS RESOLUTION | Descriptor: | CALCIUM ION, STREPTOMYCES SUBTILISIN INHIBITOR (SSI), SUBTILISIN BPN' | Authors: | Mitsui, Y, Takeuchi, Y, Hirono, S, Akagawa, H, Nakamura, K.T. | Deposit date: | 1991-04-01 | Release date: | 1993-04-15 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Refined crystal structure of the complex of subtilisin BPN' and Streptomyces subtilisin inhibitor at 1.8 A resolution. J.Mol.Biol., 221, 1991
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2TCL
| STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN FIBROBLAST COLLAGENASE COMPLEXED WITH AN INHIBITOR | Descriptor: | CALCIUM ION, FIBROBLAST COLLAGENASE, SAMARIUM (III) ION, ... | Authors: | Winkler, F.K, Borkakoti, N, D'Arcy, A. | Deposit date: | 1994-09-07 | Release date: | 1996-03-08 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure of the catalytic domain of human fibroblast collagenase complexed with an inhibitor. Nat.Struct.Biol., 1, 1994
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2BJ6
| Crystal Structure of a decameric HNA-RNA hybrid | Descriptor: | 5'-R(*GP*GP*CP*AP*UP*UP*AP*CP*GP*GP)-3', SULFATE ION, SYNTHETIC HNA | Authors: | Maier, T, Przylas, I, Straeter, N, Herdewijn, P, Saenger, W. | Deposit date: | 2005-01-30 | Release date: | 2005-03-09 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Reinforced Hna Backbone Hydration in the Crystal Structure of a Decameric Hna/RNA Hybrid J.Am.Chem.Soc., 127, 2005
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4JPE
| Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors | Descriptor: | (4R)-2-amino-1,3',3'-trimethyl-7'-(pyrimidin-5-yl)-3',4'-dihydro-2'H-spiro[imidazole-4,1'-naphthalen]-5(1H)-one, Beta-secretase 1, NICKEL (II) ION | Authors: | Vigers, G.P.A, Smith, D. | Deposit date: | 2013-03-19 | Release date: | 2013-04-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Spirocyclic beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors: from hit to lowering of cerebrospinal fluid (CSF) amyloid beta in a higher species. J.Med.Chem., 56, 2013
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