2C90
 
 | | thrombin inhibitors | | Descriptor: | 1-(4-CHLOROPHENYL)-1H-TETRAZOLE, DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, ... | | Authors: | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | | Deposit date: | 2005-12-08 | | Release date: | 2006-07-04 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
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5U4F
 | | Wild-type Transthyretin in complex with 1,1'-(1E)-(1,2-Ethenediyl)bis[2-chloro-4-boronic acid]benzene | | Descriptor: | Transthyretin, [(E)-ethene-1,2-diylbis(3-chloro-4,1-phenylene)]diboronic acid | | Authors: | Windsor, I.W, Smith, T.P, Raines, R.T, Forest, K.T. | | Deposit date: | 2016-12-03 | | Release date: | 2017-09-27 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Stilbene Boronic Acids Form a Covalent Bond with Human Transthyretin and Inhibit Its Aggregation.
J. Med. Chem., 60, 2017
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5LHD
 | | Structure of glycosylated human aminopeptidase N | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Recacha, R, Mudgal, G, Santiago, C, Casasnovas, J.M. | | Deposit date: | 2016-07-11 | | Release date: | 2017-04-05 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Allosteric inhibition of aminopeptidase N functions related to tumor growth and virus infection.
Sci Rep, 7, 2017
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4NG8
 | | Dialyzed HEW lysozyme batch crystallized in 1.9 M CsCl and collected at 100 K. | | Descriptor: | CESIUM ION, CHLORIDE ION, Lysozyme C | | Authors: | Benas, P, Legrand, L, Ries-Kautt, M. | | Deposit date: | 2013-11-01 | | Release date: | 2014-05-28 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.09 Å) | | Cite: | Weak protein-cationic co-ion interactions addressed by X-ray crystallography and mass spectrometry.
Acta Crystallogr.,Sect.D, 70, 2014
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4NHH
 | | Structure of 2G12 IgG Dimer | | Descriptor: | 2G12 IgG dimer heavy chain, 2G12 IgG dimer light chain, Hepatitis B virus receptor binding protein | | Authors: | Wu, Y, West Jr, A.P, Kim, H.J, Thornton, M.E, Ward, A.B, Bjorkman, P.J. | | Deposit date: | 2013-11-05 | | Release date: | 2014-02-26 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (6.5 Å) | | Cite: | Structural basis for enhanced HIV-1 neutralization by a dimeric immunoglobulin G form of the glycan-recognizing antibody 2G12.
Cell Rep, 5, 2013
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5NWM
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6KVP
 | | S. aureus FtsZ in complex with 3-(1-(5-bromo-4-(4-(trifluoromethyl)phenyl)oxazol-2-yl)ethoxy)-2,6-difluorobenzamide (compound 2) | | Descriptor: | 3-[(1R)-1-[5-bromanyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-bis(fluoranyl)benzamide, CALCIUM ION, Cell division protein FtsZ, ... | | Authors: | Ferrer-Gonzalez, E, Fujita, J, Yoshizawa, T, Nelson, J.M, Pilch, A.J, Hillman, E, Ozawa, M, Kuroda, N, Parhi, A.K, LaVoie, E.J, Matsumura, H, Pilch, D.S. | | Deposit date: | 2019-09-05 | | Release date: | 2020-01-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure-Guided Design of a Fluorescent Probe for the Visualization of FtsZ in Clinically Important Gram-Positive and Gram-Negative Bacterial Pathogens.
Sci Rep, 9, 2019
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3MLB
 | | BaNadD in complex with inhibitor 1_02_1 | | Descriptor: | 4,4'-{cyclohexa-2,5-diene-1,4-diylidenebis[(E)methylylidene(E)diazene-2,1-diyl]}bis[N-(2-chlorophenyl)-4-oxobutanamide], FORMIC ACID, POTASSIUM ION, ... | | Authors: | Huang, N, Zhang, H, Eyobo, Y. | | Deposit date: | 2010-04-16 | | Release date: | 2010-07-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Complexes of bacterial nicotinate mononucleotide adenylyltransferase with inhibitors: implication for structure-based drug design and improvement.
J.Med.Chem., 53, 2010
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1ZTK
 | | Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with 2-(5-Amino-6-oxo-2-m-tolyl-6H-pyrimidin-1-yl)-N-[4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide | | Descriptor: | 2-(5-AMINO-6-OXO-2-M-TOLYL-6H-PYRIMIDIN-1-YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE, Coagulation factor XI, SULFATE ION | | Authors: | Nagafuji, P, Jin, L, Rynkiewicz, M, Quinn, J, Bibbins, F, Meyers, H, Babine, R.E, Strickler, J.E, Abdel-Meguid, S.S. | | Deposit date: | 2005-05-27 | | Release date: | 2006-05-09 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Pyrimidinone Inhibitors of a Thrombolytic Protease
To be Published
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1WZ7
 | | Crystal structure of enhancer of rudimentary homologue (ERH) | | Descriptor: | Enhancer of rudimentary homolog | | Authors: | Arai, R, Kukimoto-Niino, M, Uda-Tochio, H, Morita, S, Uchikubo-Kamo, T, Kigawa, T, Terada, T, Shirouzu, M, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2005-02-26 | | Release date: | 2005-05-03 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of an enhancer of rudimentary homolog (ERH) at 2.1 Angstroms resolution.
Protein Sci., 14, 2005
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4PJX
 | | Structure of human MR1-Ac-6-FP in complex with human MAIT C-A11 TCR | | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Beta-2-microglobulin, CHLORIDE ION, ... | | Authors: | Birkinshaw, R.W, Rossjohn, J. | | Deposit date: | 2014-05-12 | | Release date: | 2014-07-02 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | A molecular basis underpinning the T cell receptor heterogeneity of mucosal-associated invariant T cells.
J.Exp.Med., 211, 2014
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3NQD
 | | Crystal structure of the mutant I96T of orotidine 5'-monophosphate decarboxylase from Methanobacterium thermoautotrophicum complexed with inhibitor BMP | | Descriptor: | 6-HYDROXYURIDINE-5'-PHOSPHATE, GLYCEROL, Orotidine 5'-phosphate decarboxylase | | Authors: | Fedorov, A.A, Fedorov, E.V, Wood, B.M, Gerlt, J.A, Almo, S.C. | | Deposit date: | 2010-06-29 | | Release date: | 2011-05-11 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.423 Å) | | Cite: | Mechanism of the orotidine 5'-monophosphate decarboxylase-catalyzed reaction: importance of residues in the orotate binding site.
Biochemistry, 50, 2011
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6QX9
 | | Structure of a human fully-assembled precatalytic spliceosome (pre-B complex). | | Descriptor: | 116 kDa U5 small nuclear ribonucleoprotein component, AdML pre-mRNA, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Charenton, C, Wilkinson, M.E, Nagai, K. | | Deposit date: | 2019-03-07 | | Release date: | 2019-04-17 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (3.28 Å) | | Cite: | Mechanism of 5' splice site transfer for human spliceosome activation.
Science, 364, 2019
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6BA2
 | | Crystal structure of MYST acetyltransferase domain in complex with inhibitor | | Descriptor: | 4-fluoro-5-methyl-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide, CHLORIDE ION, GLYCEROL, ... | | Authors: | Hermans, S.J, Chung, M.C, Peat, T.S, Baell, J.B, Thomas, T, Parker, M.W. | | Deposit date: | 2017-10-11 | | Release date: | 2018-08-01 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.85003817 Å) | | Cite: | Inhibitors of histone acetyltransferases KAT6A/B induce senescence and arrest tumour growth.
Nature, 560, 2018
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3MQD
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7FIO
 | | LecA from Pseudomonas aeruginosa in complex with a synthetic monovalent galactosidic inhibitor | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, N-[2-[4-[(2S)-3-(2-hydroxyethylamino)-3-oxidanylidene-2-(2-phenoxyethanoylamino)propyl]-1,2,3-triazol-1-yl]ethyl]-4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-benzamide, ... | | Authors: | Kuhaudomlarp, S, Siebs, E, da Silva Figueiredo Celestino Gomes, P, Fortin, C, Rognan, D, Rademacher, C, Imberty, A, Titz, A. | | Deposit date: | 2021-07-31 | | Release date: | 2022-02-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Targeting the Central Pocket of the Pseudomonas aeruginosa Lectin LecA.
Chembiochem, 23, 2022
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5D7J
 | | Structure of human MR1-5-OP-RU in complex with human MAIT M33.64(Y95alphaF) TCR | | Descriptor: | 1-deoxy-1-({2,6-dioxo-5-[(E)-propylideneamino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol, Beta-2-microglobulin, GLYCEROL, ... | | Authors: | Keller, A.N, Woolley, R.E, Rossjohn, J. | | Deposit date: | 2015-08-14 | | Release date: | 2016-01-27 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Diversity of T Cells Restricted by the MHC Class I-Related Molecule MR1 Facilitates Differential Antigen Recognition.
Immunity, 44, 2016
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6KXD
 | | The ishigamide ketosynthase/chain length factor | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Ketosynthase, ... | | Authors: | Du, D, Katsuyama, Y, Horiuchi, M, Fushinobu, S, Chen, A, Davis, T, Burkart, M, Ohnishi, Y. | | Deposit date: | 2019-09-10 | | Release date: | 2020-05-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural basis for selectivity in a highly reducing type II polyketide synthase.
Nat.Chem.Biol., 16, 2020
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4NQD
 | | Crystal structure of TCR-MR1 ternary complex and non-covalently bound 5-(2-oxopropylideneamino)-6-D-ribitylaminouracil | | Descriptor: | 1-deoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol, Beta-2-microglobulin, GLYCEROL, ... | | Authors: | Birkinshaw, R.W, Rossjohn, J. | | Deposit date: | 2013-11-25 | | Release date: | 2014-04-16 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | T-cell activation by transitory neo-antigens derived from distinct microbial pathways.
Nature, 509, 2014
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3B8Q
 | | Crystal structure of the VEGFR2 kinase domain in complex with a naphthamide inhibitor | | Descriptor: | N-(4-chlorophenyl)-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide, Vascular endothelial growth factor receptor 2 | | Authors: | Whittington, D.A, Long, A.M, Gu, Y, Zhao, H. | | Deposit date: | 2007-11-01 | | Release date: | 2008-04-01 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Naphthamides as Novel and Potent Vascular Endothelial Growth Factor
Receptor Tyrosine Kinase Inhibitors: Design, Synthesis and Evaluation
J.Med.Chem., 51, 2008
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3G86
 | | Hepatitis C virus polymerase NS5B (BK 1-570) with thiazine inhibitor | | Descriptor: | N-{3-[6-fluoro-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide, NICKEL (II) ION, RNA-directed RNA polymerase | | Authors: | Harris, S.F, Ghate, M. | | Deposit date: | 2009-02-11 | | Release date: | 2009-09-08 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Non-nucleoside inhibitors of HCV polymerase NS5B. Part 2: Synthesis and structure-activity relationships of benzothiazine-substituted quinolinediones
Bioorg.Med.Chem.Lett., 19, 2009
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1RQF
 | | Structure of CK2 beta subunit crystallized in the presence of a p21WAF1 peptide | | Descriptor: | Casein kinase II beta chain, Disordered segment of Cyclin-dependent kinase inhibitor 1, UNKNOWN LIGAND, ... | | Authors: | Bertrand, L, Sayed, M.F, Pei, X.-Y, Parisini, E, Dhanaraj, V, Bolanos-Garcia, V.M, Allende, J.E, Blundell, T.L. | | Deposit date: | 2003-12-05 | | Release date: | 2004-10-05 | | Last modified: | 2025-02-12 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Structure of the regulatory subunit of CK2 in the presence of a p21WAF1 peptide demonstrates flexibility of the acidic loop.
Acta Crystallogr.,Sect.D, 60, 2004
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5U23
 | | X-ray structure of the WlaRG aminotransferase from Campylobacter jejuni in complex with TDP-Qui3N | | Descriptor: | (2R,3R,4S,5S,6R)-3,5-dihydroxy-4-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate, 1,2-ETHANEDIOL, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, ... | | Authors: | Holden, H.M, Thoden, J.B, Dow, G.T, Gilbert, M. | | Deposit date: | 2016-11-29 | | Release date: | 2017-01-11 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structural investigation on WlaRG from Campylobacter jejuni: A sugar aminotransferase.
Protein Sci., 26, 2017
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2FGF
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3OBE
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