5U16
 
 | | Structure of human MR1-2-OH-1-NA in complex with human MAIT A-F7 TCR | | Descriptor: | 2-hydroxynaphthalene-1-carbaldehyde, Beta-2-microglobulin, CHLORIDE ION, ... | | Authors: | Keller, A.N, Birkinshaw, R.W, Rossjohn, J. | | Deposit date: | 2016-11-27 | | Release date: | 2017-02-15 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Drugs and drug-like molecules can modulate the function of mucosal-associated invariant T cells.
Nat. Immunol., 18, 2017
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4J4O
 | | Crystal structure of FK506 binding domain of plasmodium VIVAX FKBP35 in complex with D44 | | Descriptor: | 70 kDa peptidylprolyl isomerase, putative, GLYCEROL, ... | | Authors: | Sreekanth, R, Harikishore, A, Yoon, H.S. | | Deposit date: | 2013-02-07 | | Release date: | 2013-09-11 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Small molecule Plasmodium FKBP35 inhibitor as a potential antimalaria agent.
Sci Rep, 3, 2013
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4NGJ
 | | Dialyzed HEW lysozyme batch crystallized in 1.0 M RbCl and collected at 100 K | | Descriptor: | CHLORIDE ION, Lysozyme C, RUBIDIUM ION | | Authors: | Benas, P, Legrand, L, Ries-Kautt, M. | | Deposit date: | 2013-11-02 | | Release date: | 2014-05-28 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.1 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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7E1V
 | | Cryo-EM structure of apo hybrid respiratory supercomplex consisting of Mycobacterium tuberculosis complexIII and Mycobacterium smegmatis complexIV | | Descriptor: | (2R)-2-(hexadecanoyloxy)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propyl (9S)-9-methyloctadecanoate, (2R)-3-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-2-(palmitoyloxy)propyl (E)-octadec-9-enoate, CARDIOLIPIN, ... | | Authors: | Zhou, S, Wang, W, Gao, Y, Gong, H, Rao, Z. | | Deposit date: | 2021-02-03 | | Release date: | 2021-10-13 | | Last modified: | 2025-07-02 | | Method: | ELECTRON MICROSCOPY (2.68 Å) | | Cite: | Structure of Mycobacterium tuberculosis cytochrome bcc in complex with Q203 and TB47, two anti-TB drug candidates.
Elife, 10, 2021
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4G5H
 | | Crystal structure of capsular polysaccharide synthesizing enzyme CapE from Staphylococcus aureus in complex with by-product | | Descriptor: | Capsular polysaccharide synthesis enzyme Cap8E, FORMIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Miyafusa, T, Caaveiro, J.M.M, Tanaka, Y, Tsumoto, K. | | Deposit date: | 2012-07-18 | | Release date: | 2013-08-28 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Dynamic elements govern the catalytic activity of CapE, a capsular polysaccharide-synthesizing enzyme from Staphylococcus aureus.
Febs Lett., 587, 2013
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1JRJ
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4G1Y
 | | Structural basis for the accommodation of bis- and tris-aromatic derivatives in Vitamin D Nuclear Receptor | | Descriptor: | (4E,6Z)-7-(3-{[3,4-bis(hydroxymethyl)benzyl]oxy}phenyl)-3-ethylnona-4,6-dien-3-ol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | | Authors: | Ciesielski, F, Sato, Y, Moras, D, Rochel, N. | | Deposit date: | 2012-07-11 | | Release date: | 2012-09-26 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Structural basis for the accommodation of bis- and tris-aromatic derivatives in vitamin d nuclear receptor.
J.Med.Chem., 55, 2012
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4J15
 | | Crystal structure of human cytosolic aspartyl-tRNA synthetase, a component of multi-tRNA synthetase complex | | Descriptor: | Aspartate--tRNA ligase, cytoplasmic, GLYCEROL | | Authors: | Kim, K.R, Park, S.H, Kim, H.S, Kim, B.-G, Kim, D.G, Rhee, K.H, Park, M.S, Kim, H.-J, Kim, S, Han, B.W. | | Deposit date: | 2013-02-01 | | Release date: | 2013-05-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Crystal structure of human cytosolic aspartyl-tRNA synthetase, a component of multi-tRNA synthetase complex
Proteins, 81, 2013
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1NQP
 | | Crystal structure of Human hemoglobin E at 1.73 A resolution | | Descriptor: | CYANIDE ION, Hemoglobin alpha chain, Hemoglobin beta chain, ... | | Authors: | Dasgupta, J, Sen, U, Choudhury, D, Dutta, P, Basu, S, Chakrabarti, A, Chakrabarty, A, Dattagupta, J.K. | | Deposit date: | 2003-01-22 | | Release date: | 2004-03-02 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Crystallization and preliminary X-ray structural Studies of Hemoglobin A2 and Hemoglobin E, isolated from the blood samples of Beta-thalassemic patients
Biochem.Biophys.Res.Commun., 303, 2004
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2PUI
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6KO0
 | | The crystal structue of PDE10A complexed with 1i | | Descriptor: | 3-[2-(5-methyl-1-phenyl-benzimidazol-2-yl)ethyl]chromen-4-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Huang, Y.-Y, Yu, Y.F, Zhang, C, Guo, L, Wu, D, Luo, H.-B. | | Deposit date: | 2019-08-07 | | Release date: | 2020-04-01 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.600029 Å) | | Cite: | Discovery and Optimization of Chromone Derivatives as Novel Selective Phosphodiesterase 10 Inhibitors.
Acs Chem Neurosci, 11, 2020
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1JVI
 | | THE 2.2 ANGSTROM RESOLUTION STRUCTURE OF BACILLUS SUBTILIS LUXS/RIBOSILHOMOCYSTEINE COMPLEX | | Descriptor: | (2S)-2-amino-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid, 2-AMINO-4-MERCAPTO-BUTYRIC ACID, Autoinducer-2 production protein luxS, ... | | Authors: | Ruzheinikov, S.N, Das, S.K, Sedelnikova, S.E, Hartley, A, Foster, S.J, Horsburgh, M.J, Cox, A.G, McCleod, C.W, Mekhalfia, A, Blackburn, G.M, Rice, D.W, Baker, P.J. | | Deposit date: | 2001-08-30 | | Release date: | 2001-10-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The 1.2 A structure of a novel quorum-sensing protein, Bacillus subtilis LuxS
J.Mol.Biol., 313, 2001
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4QLJ
 | | Crystal structure of rice BGlu1 E386G/Y341A/Q187A mutant complexed with cellotetraose | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Beta-glucosidase 7, SULFATE ION, ... | | Authors: | Pengthaisong, S, Ketudat Cairns, J.R. | | Deposit date: | 2014-06-12 | | Release date: | 2015-06-17 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Effects of active site cleft residues on oligosaccharide binding, hydrolysis, and glycosynthase activities of rice BGlu1 and its mutants
Protein Sci., 23, 2014
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4G6O
 | | Crystal Structure of the ERK2 | | Descriptor: | 1,2-ETHANEDIOL, 4-{4-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H-pyrrole-2-carboxamide, Mitogen-activated protein kinase 1, ... | | Authors: | Kang, Y.N, Stuckey, J.A, Xie, X. | | Deposit date: | 2012-07-19 | | Release date: | 2012-09-19 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal Structure of the ERK2 complexed with E28
to be published
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1CO6
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3L5E
 | | Structure of BACE Bound to SCH736062 | | Descriptor: | (4S)-1-(4-{[(2Z,4R)-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-2-imino-5-oxoimidazolidin-1-yl]methyl}benzyl)-4-propylimidazolidin-2-one, Beta-secretase 1, D(-)-TARTARIC ACID | | Authors: | Strickland, C, Zhu, Z. | | Deposit date: | 2009-12-21 | | Release date: | 2010-02-16 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
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3WT7
 | | Crystal structure of VDR-LBD complexed with 22R-Butyl-2-methylidene-26,27-dimethyl-19,24-dinor-1 ,25-dihydroxyvitamin D3 | | Descriptor: | (1R,3R,7E,17beta)-17-[(2R,3R)-3-butyl-5-ethyl-5-hydroxyheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor | | Authors: | Anami, Y, Itoh, T, Yamamoto, K. | | Deposit date: | 2014-04-08 | | Release date: | 2014-06-11 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | A Mixed Population of Antagonist and Agonist Binding Conformers in a Single Crystal Explains Partial Agonism against Vitamin D Receptor: Active Vitamin D Analogues with 22R-Alkyl Group.
J.Med.Chem., 57, 2014
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4ISI
 | | Structure of FACTOR VIIA in complex with the inhibitor (6S)-N-(4-CARBAMIMIDOYLBENZYL)-1-CHLORO-3-(CYCLOBUTYLAMINO)-8,8-DIETHYL-4-OXO-4,6,7,8-TETRAHYDROPYRROLO[1,2-A]PYRAZINE-6-CARBOXAMIDE | | Descriptor: | (6S)-N-(4-carbamimidoylbenzyl)-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide, CALCIUM ION, Factor VII heavy chain, ... | | Authors: | Wei, A. | | Deposit date: | 2013-01-16 | | Release date: | 2013-02-27 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Design and synthesis of bicyclic pyrazinone and pyrimidinone amides as potent TF-FVIIa inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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1D0D
 | | CRYSTAL STRUCTURE OF TICK ANTICOAGULANT PROTEIN COMPLEXED WITH BOVINE PANCREATIC TRYPSIN INHIBITOR | | Descriptor: | ANTICOAGULANT PROTEIN, PANCREATIC TRYPSIN INHIBITOR, SULFATE ION | | Authors: | St.Charles, R, Padmanabhan, K, Arni, R.V, Padmanabhan, K.P, Tulinsky, A. | | Deposit date: | 1999-09-09 | | Release date: | 2000-09-09 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Structure of tick anticoagulant peptide at 1.6 A resolution complexed with bovine pancreatic trypsin inhibitor.
Protein Sci., 9, 2000
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2PRQ
 | | X-ray crystallographic characterization of the Co(II)-substituted Tris-bound form of the aminopeptidase from Aeromonas proteolytica | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Bacterial leucyl aminopeptidase, COBALT (II) ION | | Authors: | Munih, P, Moulin, A, Stamper, C.C, Bennet, B, Ringe, D, Petsko, G.A, Holz, R.C. | | Deposit date: | 2007-05-04 | | Release date: | 2007-06-12 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | X-ray crystallographic characterization of the Co(II)-substituted Tris-bound form of the aminopeptidase from Aeromonas proteolytica.
J.Inorg.Biochem., 101, 2007
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5RZJ
 | | EPB41L3 PanDDA analysis group deposition -- Crystal Structure of the FERM domain of human EPB41L3 in complex with Z2856434938 | | Descriptor: | 1,2-ETHANEDIOL, 1-(5-methoxy-1H-indol-3-yl)-N,N-dimethyl-methanamine, DIMETHYL SULFOXIDE, ... | | Authors: | Bradshaw, W.J, Katis, V.L, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | | Deposit date: | 2020-10-30 | | Release date: | 2020-11-11 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | EPB41L3 PanDDA analysis group deposition
To Be Published
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3GK4
 | | X-ray structure of bovine SBi523,Ca(2+)-S100B | | Descriptor: | CALCIUM ION, Protein S100-B, ethyl 5-{[(1R)-1-(ethoxycarbonyl)-2-oxopropyl]sulfanyl}-1,2-dihydro[1,2,3]triazolo[1,5-a]quinazoline-3-carboxylate | | Authors: | Charpentier, T.H, Weber, D.J, Toth, E.A. | | Deposit date: | 2009-03-09 | | Release date: | 2009-06-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Small molecules bound to unique sites in the target protein binding cleft of calcium-bound S100B as characterized by nuclear magnetic resonance and X-ray crystallography.
Biochemistry, 48, 2009
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5RYB
 | | INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z927400026 | | Descriptor: | (2S)-2-amino-3-methyl-1-(morpholin-4-yl)butan-1-one, DIMETHYL SULFOXIDE, Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 | | Authors: | Bradshaw, W.J, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | | Deposit date: | 2020-10-30 | | Release date: | 2020-11-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2.
Structure, 2024
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2GS8
 | | Structure of mevalonate pyrophosphate decarboxylase from Streptococcus pyogenes | | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, mevalonate pyrophosphate decarboxylase | | Authors: | Cuff, M.E, Li, H, Clancy, S, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2006-04-25 | | Release date: | 2006-06-06 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure of mevalonate pyrophosphate decarboxylase from Streptococcus pyogenes
To be Published
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7K1I
 | | EGFR kinase (L858R/V948R) in complex with allosteric inhibitor JBJ-09-063 | | Descriptor: | (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, MAGNESIUM ION, ... | | Authors: | Beyett, T.S, Eck, M.J. | | Deposit date: | 2020-09-07 | | Release date: | 2021-09-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.202 Å) | | Cite: | Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors
Nat Commun, 13, 2022
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