5VFC
 
 | | WDR5 bound to inhibitor MM-589 | | Descriptor: | 1,2-ETHANEDIOL, N-{(3R,6S,9S,12R)-6-ethyl-12-methyl-9-[3-(N'-methylcarbamimidamido)propyl]-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetraazacyclotetradecan-12-yl}-2-methylpropanamide, SULFATE ION, ... | | Authors: | Stuckey, J.A. | | Deposit date: | 2017-04-07 | | Release date: | 2017-06-28 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Discovery of a Highly Potent, Cell-Permeable Macrocyclic Peptidomimetic (MM-589) Targeting the WD Repeat Domain 5 Protein (WDR5)-Mixed Lineage Leukemia (MLL) Protein-Protein Interaction.
J. Med. Chem., 60, 2017
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4O3F
 | | Crystal Structure of mouse PGK1 3PG and terazosin(TZN) ternary complex | | Descriptor: | 3-PHOSPHOGLYCERIC ACID, Phosphoglycerate kinase 1, [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl][(2R)-tetrahydrofuran-2-yl]methanone | | Authors: | Li, X.L, Finci, I.L, Wang, J.H. | | Deposit date: | 2013-12-18 | | Release date: | 2014-10-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.106 Å) | | Cite: | Terazosin activates Pgk1 and Hsp90 to promote stress resistance.
Nat.Chem.Biol., 11, 2015
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7MF1
 | | Crystal structure of SARS-CoV-2 receptor binding domain in complex with neutralizing antibody 47D1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 47D1 Fab heavy chain, ... | | Authors: | Yuan, M, Zhu, X, Wilson, I.A. | | Deposit date: | 2021-04-08 | | Release date: | 2021-05-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.092 Å) | | Cite: | Diverse immunoglobulin gene usage and convergent epitope targeting in neutralizing antibody responses to SARS-CoV-2.
Cell Rep, 35, 2021
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3UDC
 | | Crystal structure of a membrane protein | | Descriptor: | Small-conductance mechanosensitive channel, C-terminal peptide from Small-conductance mechanosensitive channel | | Authors: | Li, W, Ge, J, Yang, M. | | Deposit date: | 2011-10-28 | | Release date: | 2012-10-31 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3.355 Å) | | Cite: | Structure and molecular mechanism of an anion-selective mechanosensitive channel of small conductance
Proc.Natl.Acad.Sci.USA, 109, 2012
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3UQP
 | | Crystal structure of Bace1 with its inhibitor | | Descriptor: | Beta-secretase 1, METHYL (2R)-1-[(6S,9S,12S,13S,17S,20S,23R)-9-(3-AMINO-3-OXOPROPYL)-12,23-DIBENZYL-13-HYDROXY-2,2,8,20,22-PENTAMETHYL-17-(2-METHYLPROPYL)-4,7,10,15,18,21,24-HEPTAOXO-6-(PROPAN-2-YL)-3-OXA-5,8,11,16,19,22-HEXAAZATETRACOSAN-24-YL]PYRROLIDINE-2-CARBOXYLATE, SULFATE ION | | Authors: | Chen, T.T, Chen, W.Y, Li, L, Xu, Y.C. | | Deposit date: | 2011-11-21 | | Release date: | 2012-11-21 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Cyanobacterial Peptides as a Prototype for the Design of Potent beta-Secretase Inhibitors and the Development of Selective Chemical Probes for Other Aspartic Proteases
J.Med.Chem., 55, 2012
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1VM2
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1VM4
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5W0Q
 | | CREBBP Bromodomain in complex with Cpd17 (N,2,7-trimethyl-2,3-dihydro-4H-benzo[b][1,4]oxazine-4-carboxamide) | | Descriptor: | (2R)-N,2,7-trimethyl-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide, CREB-binding protein, SULFATE ION | | Authors: | Murray, J.M. | | Deposit date: | 2017-05-31 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP).
J. Med. Chem., 60, 2017
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5W0X
 | | Crystal structure of mouse TOR signaling pathway regulator-like (TIPRL) delta 94-103 | | Descriptor: | TIP41-like protein | | Authors: | Wu, C, Zheng, A, Li, J, Satyshur, K, Xing, Y. | | Deposit date: | 2017-06-01 | | Release date: | 2018-01-17 | | Last modified: | 2020-01-01 | | Method: | X-RAY DIFFRACTION (2.717 Å) | | Cite: | Methylation-regulated decommissioning of multimeric PP2A complexes.
Nat Commun, 8, 2017
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6DUB
 | | Crystal structure of a methyltransferase | | Descriptor: | Alpha N-terminal protein methyltransferase 1B, GLYCEROL, RCC1, ... | | Authors: | Dong, C, Tempel, W, Li, Y, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-06-20 | | Release date: | 2018-07-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | An asparagine/glycine switch governs product specificity of human N-terminal methyltransferase NTMT2.
Commun Biol, 1, 2018
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8XUR
 | | BA.2.86 Spike Trimer in complex with heparan sulfate | | Descriptor: | 2-O-sulfo-beta-L-altropyranuronic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Yue, C, Liu, P. | | Deposit date: | 2024-01-14 | | Release date: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (3.85 Å) | | Cite: | Spike N354 glycosylation augments SARS-CoV-2 fitness for human adaptation through structural plasticity
Natl Sci Rev, 2024
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8XUU
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8XUT
 | | XBB.1.5 Spike Trimer in complex with heparan sulfate | | Descriptor: | 2-O-sulfo-beta-L-altropyranuronic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | | Authors: | Yue, C, Liu, P, Mao, X. | | Deposit date: | 2024-01-14 | | Release date: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Spike N354 glycosylation augments SARS-CoV-2 fitness for human adaptation through structural plasticity
Natl Sci Rev, 2024
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4OLS
 | | The amidase-2 domain of LysGH15 | | Descriptor: | Endolysin, FE (III) ION, MAGNESIUM ION, ... | | Authors: | Gu, J, Ouyang, S, Liu, Z.J, Han, W. | | Deposit date: | 2014-01-24 | | Release date: | 2014-06-04 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Structural and biochemical characterization reveals LysGH15 as an unprecedented "EF-hand-like" calcium-binding phage lysin.
Plos Pathog., 10, 2014
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4OLK
 | | The CHAP domain of LysGH15 | | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, Endolysin | | Authors: | Gu, J, Ouyang, S, Liu, Z.J, Han, W. | | Deposit date: | 2014-01-24 | | Release date: | 2014-05-28 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.694 Å) | | Cite: | Structural and biochemical characterization reveals LysGH15 as an unprecedented "EF-hand-like" calcium-binding phage lysin.
Plos Pathog., 10, 2014
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3UDE
 | | Crystal structure of E. coli HPPK in complex with bisubstrate analogue inhibitor J1B | | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 5'-S-[1-(2-{[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine, ACETATE ION | | Authors: | Shaw, G, Shi, G, Ji, X. | | Deposit date: | 2011-10-28 | | Release date: | 2012-01-04 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.881 Å) | | Cite: | Bisubstrate analogue inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase: New design with improved properties.
Bioorg.Med.Chem., 20, 2012
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3UD5
 | | Crystal structure of E. coli HPPK in complex with bisubstrate analogue inhibitor J1A | | Descriptor: | 1,2-ETHANEDIOL, 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 5'-S-[1-(2-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine | | Authors: | Shaw, G, Shi, G, Ji, X. | | Deposit date: | 2011-10-27 | | Release date: | 2012-01-04 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Bisubstrate analogue inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase: New design with improved properties.
Bioorg.Med.Chem., 20, 2012
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6DUP
 | | CRYSTAL STRUCTURE OF PXR IN COMPLEX WITH COMPOUND 7 | | Descriptor: | (2S)-2-({[3'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]oxy}methyl)-2,3-dihydro-7H-[1,3]oxazolo[3,2-a]pyrimidin-7-one, Nuclear receptor subfamily 1 group I member 2 | | Authors: | Chen, X, Zhang, Y, Mclean, L.R. | | Deposit date: | 2018-06-21 | | Release date: | 2018-08-29 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Amelioration of PXR-mediated CYP3A4 induction by mGluR2 modulators.
Bioorg. Med. Chem. Lett., 28, 2018
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3UDV
 | | Crystal structure of E. coli HPPK in complex with bisubstrate analogue inhibitor J1C | | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 5'-S-[1-(2-{[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)carbonyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine, ACETATE ION | | Authors: | Shaw, G, Shi, G, Ji, X. | | Deposit date: | 2011-10-28 | | Release date: | 2012-01-04 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Bisubstrate analogue inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase: New design with improved properties.
Bioorg.Med.Chem., 20, 2012
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5DDT
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2FY8
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1VRH
 | | HRV14/SDZ 880-061 COMPLEX | | Descriptor: | 2-[4-(2H-1,4-BENZOTHIAZINE-3-YL)-PIPERAZINE-1-LY]-1,3-THIAZOLE-4-CARBOXYLIC ACID ETHYLESTER, RHINOVIRUS 14 | | Authors: | Oren, D.A, Zhang, A, Arnold, E. | | Deposit date: | 1996-02-26 | | Release date: | 1997-02-12 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Synthesis and activity of piperazine-containing antirhinoviral agents and crystal structure of SDZ 880-061 bound to human rhinovirus 14.
J.Mol.Biol., 259, 1996
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7L97
 | | Crystal structure of STAMBPL1 in complex with an engineered binder | | Descriptor: | 1,2-ETHANEDIOL, AMSH-like protease, SULFATE ION, ... | | Authors: | Guo, Y, Dong, A, Hou, F, Li, Y, Zhang, W, Arrowsmith, C.H, Edwards, A.M, Tong, Y, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-01-02 | | Release date: | 2021-08-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Structural and functional characterization of ubiquitin variant inhibitors for the JAMM-family deubiquitinases STAMBP and STAMBPL1.
J.Biol.Chem., 297, 2021
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5KU3
 | | BRD4 bromodomain in complex with Cpd59 ((S)-1-(3-((2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)phenyl)amino)-1-(tetrahydrofuran-3-yl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)ethanone) | | Descriptor: | 1,2-ETHANEDIOL, 1-[3-[[2-fluoranyl-4-(1-methylpyrazol-4-yl)phenyl]amino]-1-[(3~{S})-oxolan-3-yl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone, Bromodomain-containing protein 4, ... | | Authors: | Murray, J.M, Huang, W. | | Deposit date: | 2016-07-12 | | Release date: | 2016-11-02 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Discovery of a Potent and Selective in Vivo Probe (GNE-272) for the Bromodomains of CBP/EP300.
J. Med. Chem., 59, 2016
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6KM7
 | | The structural basis for the internal interaction in RBBP5 | | Descriptor: | HEXAETHYLENE GLYCOL, NONAETHYLENE GLYCOL, Retinoblastoma-binding protein 5, ... | | Authors: | Han, J, Li, T, Chen, Y. | | Deposit date: | 2019-07-31 | | Release date: | 2019-10-02 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | The internal interaction in RBBP5 regulates assembly and activity of MLL1 methyltransferase complex.
Nucleic Acids Res., 47, 2019
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