6A93
 
 | | Crystal structure of 5-HT2AR in complex with risperidone | | Descriptor: | 3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one, 5-hydroxytryptamine receptor 2A,Soluble cytochrome b562, CHOLESTEROL, ... | | Authors: | Kimura, T.K, Asada, H, Inoue, A, Kadji, F.M.N, Im, D, Mori, C, Arakawa, T, Hirata, K, Nomura, Y, Nomura, N, Aoki, J, Iwata, S, Shimamura, T. | | Deposit date: | 2018-07-11 | | Release date: | 2019-02-13 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structures of the 5-HT2Areceptor in complex with the antipsychotics risperidone and zotepine.
Nat.Struct.Mol.Biol., 26, 2019
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6DWY
 | | Hermes transposase deletion dimer complex with (C/G) DNA and Ca2+ | | Descriptor: | CALCIUM ION, DNA (26-MER), DNA (5'-D(*AP*GP*AP*GP*AP*AP*CP*AP*AP*CP*AP*AP*CP*AP*AP*G)-3'), ... | | Authors: | Dyda, F, Hickman, A.B. | | Deposit date: | 2018-06-28 | | Release date: | 2018-09-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structural insights into the mechanism of double strand break formation by Hermes, a hAT family eukaryotic DNA transposase.
Nucleic Acids Res., 46, 2018
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3LKR
 | | Crystal Structure of HLA B*3501 in complex with influenza NP418 epitope from 2009 H1N1 swine origin strain | | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, B-35 alpha chain, ... | | Authors: | Gras, S, Kedzierski, L, Valkenburg, S.A, Liu, Y.C, Denholm, J, Richards, M, Rimmelzwaan, G.F, Doherty, P.C, Turner, S.J, Rossjohn, J, Kedzierska, K. | | Deposit date: | 2010-01-27 | | Release date: | 2010-07-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Cross-reactive CD8+ T-cell immunity between the pandemic H1N1-2009 and H1N1-1918 influenza A viruses.
Proc.Natl.Acad.Sci.USA, 107, 2010
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7A95
 | | SARS-CoV-2 Spike Glycoprotein with 1 ACE2 Bound and 1 RBD Erect in Clockwise Direction | | Descriptor: | Angiotensin-converting enzyme 2, Spike glycoprotein | | Authors: | Benton, D.J, Wrobel, A.G, Rosenthal, P.B, Gamblin, S.J. | | Deposit date: | 2020-09-01 | | Release date: | 2020-09-16 | | Last modified: | 2020-12-16 | | Method: | ELECTRON MICROSCOPY (4.3 Å) | | Cite: | Receptor binding and priming of the spike protein of SARS-CoV-2 for membrane fusion.
Nature, 588, 2020
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5I8X
 | | Bicyclic antimibrocial peptides | | Descriptor: | 3,7-anhydro-2,8-dideoxy-L-glycero-D-gluco-octonic acid, CALCIUM ION, DLS-LYS-CYS-LYS-LEU-CYS-LYS-LYS-NH2, ... | | Authors: | Di Bonaventura, I, Jin, X, Visini, R, Michaud, G, Robadey, M, Koehler, T, van Delden, C, Stocker, A, Darbre, T, Reymond, J.-L. | | Deposit date: | 2016-02-19 | | Release date: | 2017-08-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Chemical space guided discovery of antimicrobial bridged bicyclic peptides against Pseudomonas aeruginosa and its biofilms.
Chem Sci, 8, 2017
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5AAU
 | | Optimization of a novel binding motif to to (E)-3-(3,5-difluoro-4-((1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H- pyrido(3,4-b)indol-1-yl)phenyl)acrylic acid (AZD9496), a potent and orally bioavailable selective estrogen receptor downregulator and antagonist | | Descriptor: | 3-(1-(4-Chlorophenyl)-3,4-dihydro-1H-pyrido(3,4-b)indol-2(9H)-yl)propanoic acid, ESTROGEN RECEPTOR | | Authors: | Norman, R.A, Bradbury, R.H, de Almeida, C, Andrews, D.M, Ballard, P, Buttar, D, Callis, R.J, Currie, G.S, Curwen, J.O, Davies, C.D, de Savi, C, Donald, C.S, Feron, L.J.L, Glossop, S.C, Hayter, B.R, Karoutchi, G, Lamont, S.G, MacFaul, P, Moss, T, Pearson, S.E, Rabow, A.A, Tonge, M, Walker, G.E, Weir, H.M, Wilson, Z. | | Deposit date: | 2015-07-28 | | Release date: | 2015-10-14 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Optimization of a Novel Binding Motif to (E)-3-(3,5-Difluoro-4-((1R,3R)-2-(2-Fluoro-2-Methylpropyl)-3-Methyl-2, 3,4,9-Tetrahydro-1H-Pyrido[3,4-B]Indol-1-Yl)Phenyl)Acrylic Acid (Azd9496), a Potent and Orally Bioavailable Selective Estrogen Receptor Downregulator and Antagonist.
J.Med.Chem., 58, 2015
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5ICP
 | | CDK8-CYCC IN COMPLEX WITH [(S)-2-(4-Chloro-phenyl)-pyrrolidin-1-yl]-(5-methyl-imidazo[5,1-b][1,3,4]thiadiazol-2-yl)-methanone | | Descriptor: | 1,2-ETHANEDIOL, Cyclin-C, Cyclin-dependent kinase 8, ... | | Authors: | Musil, D, Blagg, J, Mallinger, A, Czodrowski, P, Schiemann, K. | | Deposit date: | 2016-02-23 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Structure-Based Optimization of Potent, Selective, and Orally Bioavailable CDK8 Inhibitors Discovered by High-Throughput Screening.
J. Med. Chem., 59, 2016
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6OSZ
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8AQW
 | | BA.4/5 SARS-CoV-2 Spike bound to mouse ACE2 (local) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2,Ig gamma-2A chain C region, ... | | Authors: | Lau, K, Ni, D, Beckert, B, Nazarov, S, Myasnikov, A, Pojer, F, Stahlberg, H, Uchikawa, E. | | Deposit date: | 2022-08-13 | | Release date: | 2023-03-15 | | Last modified: | 2023-04-19 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Cryo-EM structures and binding of mouse and human ACE2 to SARS-CoV-2 variants of concern indicate that mutations enabling immune escape could expand host range.
Plos Pathog., 19, 2023
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6O8V
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6DY1
 | | Rabbit N-acylethanolamine-hydrolyzing acid amidase (NAAA) with fatty acid (myristate), in presence of Triton X-100 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{2-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY]ETHOXY}ETHANOL, CHLORIDE ION, ... | | Authors: | Gorelik, A, Gebai, A, Illes, K, Piomelli, D, Nagar, B. | | Deposit date: | 2018-07-01 | | Release date: | 2018-09-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.998 Å) | | Cite: | Molecular mechanism of activation of the immunoregulatory amidase NAAA.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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5F35
 | | Structure of quinolinate synthase in complex with citrate | | Descriptor: | CITRATE ANION, IRON/SULFUR CLUSTER, MAGNESIUM ION, ... | | Authors: | Volbeda, A, Fontecilla-Camps, J.C. | | Deposit date: | 2015-12-02 | | Release date: | 2016-08-31 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal Structures of Quinolinate Synthase in Complex with a Substrate Analogue, the Condensation Intermediate, and Substrate-Derived Product.
J.Am.Chem.Soc., 138, 2016
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5F3D
 | | Structure of quinolinate synthase in complex with reaction intermediate W | | Descriptor: | 2-IMINO,3-CARBOXY,5-OXO,6-HYDROXY HEXANOIC ACID, IRON/SULFUR CLUSTER, Quinolinate synthase A, ... | | Authors: | Volbeda, A, Fontecilla-Camps, J.C. | | Deposit date: | 2015-12-02 | | Release date: | 2016-08-31 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structures of Quinolinate Synthase in Complex with a Substrate Analogue, the Condensation Intermediate, and Substrate-Derived Product.
J.Am.Chem.Soc., 138, 2016
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6L4X
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4WXV
 | | Human cationic trypsin K97D mutant in complex with bovine pancreatic trypsin inhibitor (BPTI) | | Descriptor: | CALCIUM ION, Pancreatic trypsin inhibitor, SULFATE ION, ... | | Authors: | Alloy, A, Kayode, O, Soares, A.S, Wang, R, Radisky, E.S. | | Deposit date: | 2014-11-14 | | Release date: | 2015-07-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Mesotrypsin Has Evolved Four Unique Residues to Cleave Trypsin Inhibitors as Substrates.
J.Biol.Chem., 290, 2015
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3LQ6
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5F5U
 | | Crystal structure of the Snu23-Prp38-MFAP1(217-258) complex of Chaetomium thermophilum | | Descriptor: | Prp38, Putative uncharacterized protein, Zinc finger domain-containing protein | | Authors: | Ulrich, A.K.C, Seeger, M, Bartlick, N, Wahl, M.C. | | Deposit date: | 2015-12-04 | | Release date: | 2016-10-19 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.748 Å) | | Cite: | Scaffolding in the Spliceosome via Single alpha Helices.
Structure, 24, 2016
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6R7S
 | | Human Serum Albumin, complexed with Sulfasalazine | | Descriptor: | 2-HYDROXY-(5-([4-(2-PYRIDINYLAMINO)SULFONYL]PHENYL)AZO)BENZOIC ACID, DIMETHYL SULFOXIDE, SULFATE ION, ... | | Authors: | Schreuder, H.A, Liesum, A. | | Deposit date: | 2019-03-29 | | Release date: | 2020-04-08 | | Last modified: | 2020-05-13 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Resolving Binding Events on the Multifunctional Human Serum Albumin.
Chemmedchem, 15, 2020
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8FT5
 | | Crystal structure of LeuT soaked with Crown-5 | | Descriptor: | CHLORIDE ION, LEUCINE, Na(+):neurotransmitter symporter (Snf family), ... | | Authors: | Karasawa, A, Liu, H, Quick, M, Hendrickson, A.H, Liu, Q. | | Deposit date: | 2023-01-11 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.8 Å) | | Cite: | Crystallographic characterization of sodium ions in a bacterial leucine/sodium symporter
To be Published
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4ZZZ
 | | Structure of human PARP1 catalytic domain bound to an isoindolinone inhibitor | | Descriptor: | 2-(3-methoxypropyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide, GLYCEROL, POLY [ADP-RIBOSE] POLYMERASE 1, ... | | Authors: | Casale, E, Fasolini, M, Papeo, G, Posteri, H, Borghi, D, Busel, A.A, Caprera, F, Ciomei, M, Cirla, A, Corti, E, DAnello, M, Fasolini, M, Felder, E.R, Forte, B, Galvani, A, Isacchi, A, Khvat, A, Krasavin, M.Y, Lupi, R, Orsini, P, Perego, R, Pesenti, E, Pezzetta, D, Rainoldi, S, RiccardiSirtori, F, Scolaro, A, Sola, F, Zuccotto, F, Donati, D, Montagnoli, A. | | Deposit date: | 2015-04-15 | | Release date: | 2015-08-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy.
J.Med.Chem., 58, 2015
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7A5S
 | | Complex of SARS-CoV-2 spike and CR3022 Fab (Homogeneous Refinement) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CR3022 Fab Heavy Chain, CR3022 Fab Light Chain, ... | | Authors: | Wrobel, A.G, Benton, D.J, Rosenthal, P.B, Gamblin, S.J. | | Deposit date: | 2020-08-21 | | Release date: | 2020-09-16 | | Last modified: | 2020-11-04 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Antibody-mediated disruption of the SARS-CoV-2 spike glycoprotein.
Nat Commun, 11, 2020
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6R7A
 | | Ligand complex of RORg LBD | | Descriptor: | LYS-HIS-LYS-ILE-LEU-HIS-ARG-LEU-LEU-GLN-ASP-SER, Nuclear receptor ROR-gamma, SODIUM ION, ... | | Authors: | Xue, Y, Aagaard, A, Narjes, F. | | Deposit date: | 2019-03-28 | | Release date: | 2019-07-03 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Discovery of Potent and Orally Bioavailable Inverse Agonists of the Retinoic Acid Receptor-Related Orphan Receptor C2.
Acs Med.Chem.Lett., 10, 2019
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8FT4
 | | Multicrystal structure of Na+, leucine-bound LeuT determined at 5 keV | | Descriptor: | CHLORIDE ION, LEUCINE, Na(+):neurotransmitter symporter (Snf family), ... | | Authors: | Karasawa, A, Liu, H, Quick, M, Hendrickson, A.H, Liu, Q. | | Deposit date: | 2023-01-11 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (4 Å) | | Cite: | Crystallographic characterization of sodium ions in a bacterial leucine/sodium symporter
To be Published
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6L8U
 | | Crystal structure of human BCDIN3D in complex with SAH | | Descriptor: | RNA 5'-monophosphate methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Liu, Y, Martinez, A, Yamashita, S, Tomita, K. | | Deposit date: | 2019-11-07 | | Release date: | 2019-12-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.925 Å) | | Cite: | Crystal structure of human cytoplasmic tRNAHis-specific 5'-monomethylphosphate capping enzyme.
Nucleic Acids Res., 48, 2020
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3LQF
 | | Crystal structure of the short-chain dehydrogenase Galactitol-Dehydrogenase (GatDH) of Rhodobacter sphaeroides in complex with NAD and erythritol | | Descriptor: | Galactitol dehydrogenase, MAGNESIUM ION, MESO-ERYTHRITOL, ... | | Authors: | Carius, Y, Christian, H, Faust, A, Kornberger, P, Zander, U, Klink, B.U, Kohring, G.W, Giffhorn, F, Scheidig, A.J. | | Deposit date: | 2010-02-09 | | Release date: | 2010-04-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural insight into substrate differentiation of the sugar-metabolizing enzyme galactitol dehydrogenase from Rhodobacter sphaeroides D.
J.Biol.Chem., 285, 2010
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