5HZZ
 
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7ZZW
 | | Ligand binding to HDAC2 | | Descriptor: | 1,2-ETHANEDIOL, 2-(cyclohexylazaniumyl)ethanesulfonate, CALCIUM ION, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-26 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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7ZZS
 | | HDAC2 complexed with an inhibitory ligand | | Descriptor: | (5~{S})-5-(4-chlorophenyl)pyrrolidin-2-one, 1,2-ETHANEDIOL, 2-(cyclohexylazaniumyl)ethanesulfonate, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-26 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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8A0B
 | | Inhibitor binding to HDAC2 | | Descriptor: | 1,2-ETHANEDIOL, 1,3-dihydroisoindol-2-yl-[(2R,4S)-4-phenylpyrrolidin-1-ium-2-yl]methanone, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-27 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.746 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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6FJ8
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3MID
 | | Oxidized (Cu2+) peptidylglycine alpha-hydroxylating monooxygenase (PHM) with bound azide obtained by soaking (100mM NaN3) | | Descriptor: | AZIDE ION, COPPER (II) ION, GLYCEROL, ... | | Authors: | Chufan, E.E, Eipper, B.A, Mains, R.E, Amzel, L.M. | | Deposit date: | 2010-04-10 | | Release date: | 2010-11-24 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3.06 Å) | | Cite: | Differential Reactivity Between the Two Copper Sites of Peptidylglycine alpha-Hydroxylating Monooxygenase (PHM)
J.Am.Chem.Soc., 132, 2010
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7ZYH
 | | Crystal structure of human CPSF30 in complex with hFip1 | | Descriptor: | Cleavage and polyadenylation specificity factor subunit 4, Isoform 4 of Pre-mRNA 3'-end-processing factor FIP1, ZINC ION | | Authors: | Muckenfuss, L.M, Jinek, M, Migenda Herranz, A.C, Clerici, M. | | Deposit date: | 2022-05-24 | | Release date: | 2022-09-14 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Fip1 is a multivalent interaction scaffold for processing factors in human mRNA 3' end biogenesis.
Elife, 11, 2022
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7U0L
 | | Crystal structure of the CCoV-HuPn-2018 RBD (domain B) in complex with canine APN | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Aminopeptidase N, ... | | Authors: | Tortorici, M.A, Veesler, D, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2022-02-18 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Structure, receptor recognition, and antigenicity of the human coronavirus CCoV-HuPn-2018 spike glycoprotein.
Cell, 185, 2022
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5HLT
 | | Crystal structure of pyrene- and phenanthrene-modified DNA in complex with the BpuJ1 endonuclease binding domain | | Descriptor: | DNA (5'-D(*GP*YPY*TP*AP*CP*CP*CP*GP*TP*GP*GP*A)-3'), DNA (5'-D(*TP*CP*CP*AP*CP*GP*GP*GP*TP*AP*YPY*C)-3'), Restriction endonuclease R.BpuJI | | Authors: | Probst, M, Aeschimann, W, Chau, T.-T.-H, Langenegger, S.M, Stocker, A, Haener, R. | | Deposit date: | 2016-01-15 | | Release date: | 2016-08-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.672 Å) | | Cite: | Structural insight into DNA-assembled oligochromophores: crystallographic analysis of pyrene- and phenanthrene-modified DNA in complex with BpuJI endonuclease.
Nucleic Acids Res., 44, 2016
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7THF
 | | Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B53 | | Descriptor: | 3-(4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)pentanedioic acid, Peptidyl-prolyl cis-trans isomerase F, mitochondrial | | Authors: | Rangwala, A.M, Thakur, M.K, Seeliger, M.A, Peterson, A.A, Liu, D.R. | | Deposit date: | 2022-01-10 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Discovery and molecular basis of subtype-selective cyclophilin inhibitors.
Nat.Chem.Biol., 18, 2022
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7ZZU
 | | Inhibitory Ligand binding to HDAC2 | | Descriptor: | 1,2-ETHANEDIOL, 2-[4-[(2~{R},4~{S})-4-phenylpyrrolidin-2-yl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-26 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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7L1Z
 | | Unlocking the structural features for the exo-xylobiosidase activity of an unusual GH11 member identified in a compost-derived consortium - NT-truncated form | | Descriptor: | 1,2-ETHANEDIOL, Exo-B-1,4-beta-xylanase, SULFATE ION | | Authors: | Kadowaki, M.A.S, Polikarpov, I, Briganti, L, Evangelista, D.E. | | Deposit date: | 2020-12-15 | | Release date: | 2021-08-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Unlocking the structural features for the xylobiohydrolase activity of an unusual GH11 member identified in a compost-derived consortium.
Biotechnol.Bioeng., 118, 2021
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5J4B
 | | Crystal structure of the Thermus thermophilus 70S ribosome in complex with cisplatin (co-crystallized) and bound to mRNA and A-, P- and E-site tRNAs at 2.6A resolution | | Descriptor: | 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S10, ... | | Authors: | Melnikov, S.V, Soll, D, Steitz, T.A, Polikanov, Y.S. | | Deposit date: | 2016-03-31 | | Release date: | 2016-04-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Insights into RNA binding by the anticancer drug cisplatin from the crystal structure of cisplatin-modified ribosome.
Nucleic Acids Res., 44, 2016
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3MJ7
 | | Crystal structure of the complex of JAML and Coxsackie and Adenovirus receptor, CAR | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Coxsackievirus and adenovirus receptor homolog, ... | | Authors: | Verdino, P, Wilson, I.A. | | Deposit date: | 2010-04-12 | | Release date: | 2010-09-22 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The molecular interaction of CAR and JAML recruits the central cell signal transducer PI3K.
Science, 329, 2010
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6Q7S
 | | ERK2 mini-fragment binding | | Descriptor: | Mitogen-activated protein kinase 1, PHENOL, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-13 | | Release date: | 2019-06-26 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6N2P
 | | Helical assembly of the CARD9 CARD | | Descriptor: | Caspase recruitment domain-containing protein 9 | | Authors: | Holliday, M.J, Rohou, A, Arthur, C.P, Dueber, E.C, Fairbrother, W.J. | | Deposit date: | 2018-11-13 | | Release date: | 2019-07-03 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Structures of autoinhibited and polymerized forms of CARD9 reveal mechanisms of CARD9 and CARD11 activation.
Nat Commun, 10, 2019
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5HN1
 | | Crystal structure of Interleukin-37 | | Descriptor: | Interleukin-37, SULFATE ION | | Authors: | Ellisdon, A.M, Nold-Petry, C.A, Nold, M.F, Whisstock, J.C. | | Deposit date: | 2016-01-17 | | Release date: | 2017-02-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Homodimerization attenuates the anti-inflammatory activity of interleukin-37.
Sci Immunol, 2, 2017
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7ZPG
 | | CRYSTAL STRUCTURE OF HUMAN MONOGLYCERIDE LIPASE WITH LIGAND | | Descriptor: | Monoglyceride lipase, [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-bromanyl-3-methoxy-phenyl)methanone | | Authors: | Kemble, A, Hornsperger, B, Ruf, I, Richter, H, Benz, J, Kuhn, B, Heer, D, Wittwer, M, Engelhardt, B, Grether, U, Collin, L, Leibrock, L. | | Deposit date: | 2022-04-27 | | Release date: | 2022-09-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | A potent and selective inhibitor for the modulation of MAGL activity in the neurovasculature.
Plos One, 17, 2022
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7TH7
 | | Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B23 | | Descriptor: | 3-(4'-{[(4S,7S,11R,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,13,14,15,16,17,18,19,20,21,22-icosahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)propanoic acid, Peptidyl-prolyl cis-trans isomerase F, mitochondrial | | Authors: | Rangwala, A.M, Thakur, M.K, Seeliger, M.A, Peterson, A.A, Liu, D.R. | | Deposit date: | 2022-01-10 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Discovery and molecular basis of subtype-selective cyclophilin inhibitors.
Nat.Chem.Biol., 18, 2022
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7THD
 | | Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B52 | | Descriptor: | Peptidyl-prolyl cis-trans isomerase F, mitochondrial, [(4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)methyl]propanedioic acid | | Authors: | Rangwala, A.M, Thakur, M.K, Seeliger, M.A, Peterson, A.A, Liu, D.R. | | Deposit date: | 2022-01-10 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Discovery and molecular basis of subtype-selective cyclophilin inhibitors.
Nat.Chem.Biol., 18, 2022
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4YXI
 | | Human Carbonic Anhydrase II complexed with an inhibitor with a benzenesulfonamide group (2). | | Descriptor: | 4-methylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Rechlin, C, Heine, A, Klebe, G. | | Deposit date: | 2015-03-23 | | Release date: | 2016-02-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (0.96 Å) | | Cite: | Kinetic and Structural Insights into the Mechanism of Binding of Sulfonamides to Human Carbonic Anhydrase by Computational and Experimental Studies.
J.Med.Chem., 59, 2016
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6FKV
 | | Structure and function of aldehyde dehydrogenase from Thermus thermophilus: An enzyme with an evolutionarily-distinct C-terminal arm (Recombinant protein with shortened C-terminal, ADH508) | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Aldehyde dehydrogenase, CHLORIDE ION, ... | | Authors: | Hayes, K.A, Noor, M.R, Djeghader, A, Soulimane, T. | | Deposit date: | 2018-01-24 | | Release date: | 2018-09-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | The quaternary structure of Thermus thermophilus aldehyde dehydrogenase is stabilized by an evolutionary distinct C-terminal arm extension.
Sci Rep, 8, 2018
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7THC
 | | Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B25 | | Descriptor: | 3-(4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)prop-2-ynoic acid, Peptidyl-prolyl cis-trans isomerase F, mitochondrial | | Authors: | Rangwala, A.M, Thakur, M.K, Seeliger, M.A, Peterson, A.A, Liu, D.R. | | Deposit date: | 2022-01-10 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Discovery and molecular basis of subtype-selective cyclophilin inhibitors.
Nat.Chem.Biol., 18, 2022
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6Q7T
 | | ERK2 mini-fragment binding | | Descriptor: | 1,2-oxazol-3-amine, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-13 | | Release date: | 2019-06-26 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6FKJ
 | | Tubulin-TUB075 complex | | Descriptor: | (5~{S})-2-[(~{E})-~{N}-(2-ethoxyphenyl)-~{C}-methyl-carbonimidoyl]-3-oxidanyl-5-phenyl-cyclohex-2-en-1-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Prota, A.E, Steinmetz, M.O, Priego, E.-M. | | Deposit date: | 2018-01-24 | | Release date: | 2018-03-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.148 Å) | | Cite: | High-affinity ligands of the colchicine domain in tubulin based on a structure-guided design.
Sci Rep, 8, 2018
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