1FTW
 
 | | STRUCTURES OF GLYCOGEN PHOSPHORYLASE-INHIBITOR COMPLEXES AND THE IMPLICATIONS FOR STRUCTURE-BASED DRUG DESIGN | | Descriptor: | (5S,7R,8S,9S,10R)-3,8,9,10-tetrahydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione, GLYCOGEN PHOSPHORYLASE, PYRIDOXAL-5'-PHOSPHATE | | Authors: | Watson, K.A, Tsitsanou, K.E, Gregoriou, M, Zographos, S.E, Skamnaki, V.T, Oikonomakos, N.G, Fleet, G.W, Johnson, L.N. | | Deposit date: | 2000-09-13 | | Release date: | 2000-10-04 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Kinetic and crystallographic studies of glucopyranose spirohydantoin and glucopyranosylamine analogs inhibitors of glycogen phosphorylase.
Proteins, 61, 2005
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5S4G
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF005 | | Descriptor: | Non-structural protein 3, SULFATE ION, [1,2,4]triazolo[4,3-a]pyridin-3-amine | | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | | Deposit date: | 2020-11-02 | | Release date: | 2021-01-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.172 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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4EPT
 | | Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-mediated Activation | | Descriptor: | (2-hydroxyphenyl)(pyrrolidin-1-yl)methanethione, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Sun, Q, Burke, J.P, Phan, J, Burns, M.C, Olejniczak, E.T, Waterson, A.G, Lee, T, Rossanese, O.W, Fesik, S.W. | | Deposit date: | 2012-04-17 | | Release date: | 2012-05-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-Mediated Activation.
Angew.Chem.Int.Ed.Engl., 51, 2012
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3TYH
 | | Crystal structure of oxo-cupper clusters binding to ferric binding protein from Neisseria gonorrhoeae | | Descriptor: | COPPER (II) ION, FbpA protein | | Authors: | Chen, W.J, Wang, H.F, Zhou, C.J, Ye, D.R, Huang, J, Tan, X.S, Zhong, W.Q. | | Deposit date: | 2011-09-26 | | Release date: | 2012-09-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of oxo-cupper clusters binding to ferric binding protein from Neisseria gonorrhoeae
To be Published
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4ER0
 | | Crystal Structure of human DOT1L in complex with inhibitor FED1 | | Descriptor: | 5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5'-deoxyadenosine, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | | Authors: | Wernimont, A.K, Tempel, W, Yu, W, Li, Y, Nguyen, K.T, Federation, A, Marineau, J, Qi, J, Vedadi, M, Bradner, J.E, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-04-19 | | Release date: | 2012-05-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Catalytic site remodelling of the DOT1L methyltransferase by selective inhibitors.
Nat Commun, 3, 2012
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1ZIY
 | | Crystal Structure Analysis of the dienelactone hydrolase mutant (C123S) bound with the PMS moiety of the protease inhibitor, Phenylmethylsulfonyl fluoride (PMSF)- 1.9 A | | Descriptor: | Carboxymethylenebutenolidase, GLYCEROL, SULFATE ION | | Authors: | Kim, H.-K, Liu, J.-W, Carr, P.D, Ollis, D.L. | | Deposit date: | 2005-04-27 | | Release date: | 2005-07-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Following directed evolution with crystallography: structural changes observed in changing the substrate specificity of dienelactone hydrolase.
Acta Crystallogr.,Sect.D, 61, 2005
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2GUZ
 | | Structure of the Tim14-Tim16 complex of the mitochondrial protein import motor | | Descriptor: | CITRATE ANION, Mitochondrial import inner membrane translocase subunit TIM14, Mitochondrial import inner membrane translocase subunit TIM16 | | Authors: | Mokranjac, D, Bourenkov, G, Hell, K, Neupert, W, Groll, M. | | Deposit date: | 2006-05-02 | | Release date: | 2006-10-03 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure and function of Tim14 and Tim16, the J and J-like components of the mitochondrial protein import motor.
Embo J., 25, 2006
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1JII
 | | Crystal structure of S. aureus TyrRS in complex with SB-219383 | | Descriptor: | [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]- (2,4,5,8-TETRAHYDROXY-7-OXA-2-AZA-BICYCLO[3.2.1]OCT-3-YL)- ACETIC ACID, tyrosyl-tRNA synthetase | | Authors: | Qiu, X, Janson, C.A, Smith, W.W, Jarvest, R.L. | | Deposit date: | 2001-07-02 | | Release date: | 2001-10-26 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Crystal structure of Staphylococcus aureus tyrosyl-tRNA synthetase in complex with a class of potent and specific inhibitors.
Protein Sci., 10, 2001
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4CCY
 | | Crystal structure of carboxylesterase CesB (YbfK) from Bacillus subtilis | | Descriptor: | CARBOXYLESTERASE YBFK, SODIUM ION | | Authors: | Rozeboom, H.J, Godinho, L.F, Nardini, M, Quax, W.J, Dijkstra, B.W. | | Deposit date: | 2013-10-29 | | Release date: | 2014-01-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Crystal Structures of Two Bacillus Carboxylesterases with Different Enantioselectivities.
Biochim.Biophys.Acta, 1844, 2014
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1Z9G
 | | Crystal Structure Analysis of Thermolysin Complexed with the Inhibitor (R)-retro-thiorphan | | Descriptor: | (R)-RETRO-THIORPHAN, CALCIUM ION, Thermolysin, ... | | Authors: | Roderick, S.L, Fournie-Zaluski, M.C, Roques, B.P, Matthews, B.W. | | Deposit date: | 2005-04-01 | | Release date: | 2005-04-19 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Thiorphan and retro-thiorphan display equivalent interactions when bound to crystalline thermolysin
Biochemistry, 28, 1989
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1L79
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4C5U
 | | Structural Investigations into the Stereochemistry and Activity of a Phenylalanine-2,3-Aminomutase from Taxus chinensis | | Descriptor: | PHENYLALANINE AMMONIA-LYASE | | Authors: | Wybenga, G.G, Szymanski, W, Wu, B, Feringa, B.L, Janssen, D.B, Dijkstra, B.W. | | Deposit date: | 2013-09-16 | | Release date: | 2014-05-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Structural Investigations Into the Stereochemistry and Activity of a Phenylalanine-2,3-Aminomutase from Taxus Chinensis.
Biochemistry, 53, 2014
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3NQW
 | | A metazoan ortholog of SpoT hydrolyzes ppGpp and plays a role in starvation responses | | Descriptor: | CG11900, MANGANESE (II) ION, SULFATE ION | | Authors: | Sun, D.W, Kim, H.Y, Kim, K.J, Jeon, Y.H, Chung, J. | | Deposit date: | 2010-06-30 | | Release date: | 2010-09-08 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | A metazoan ortholog of SpoT hydrolyzes ppGpp and functions in starvation responses
Nat.Struct.Mol.Biol., 17, 2010
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1LDJ
 | | Structure of the Cul1-Rbx1-Skp1-F boxSkp2 SCF Ubiquitin Ligase Complex | | Descriptor: | Cullin homolog 1, ZINC ION, ring-box protein 1 | | Authors: | Zheng, N, Schulman, B.A, Song, L, Miller, J.J, Jeffrey, P.D, Wang, P, Chu, C, Koepp, D.M, Elledge, S.J, Pagano, M, Conaway, R.C, Conaway, J.W, Harper, J.W, Pavletich, N.P. | | Deposit date: | 2002-04-08 | | Release date: | 2002-05-08 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structure of the Cul1-Rbx1-Skp1-F boxSkp2 SCF ubiquitin ligase complex.
Nature, 416, 2002
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4ANS
 | | Structure of L1196M,G1269A Double Mutant Anaplastic Lymphoma Kinase in Complex with Crizotinib | | Descriptor: | 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine, ALK TYROSINE KINASE RECEPTOR | | Authors: | McTigue, M, Deng, Y, Liu, W, Brooun, A. | | Deposit date: | 2012-03-22 | | Release date: | 2013-03-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure of L1196M,G1269A Double Mutant Anaplastic Lymphoma Kinase in Complex with Crizotinib
To be Published
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2GJN
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4BS5
 | | MOUSE CATHEPSIN S WITH COVALENT LIGAND | | Descriptor: | (2S,4R)-N-[1-(iminomethyl)cyclopropyl]-4-[2-(trifluoromethyl)phenyl]sulfonyl-pyrrolidine-2-carboxamide, CATHEPSIN S | | Authors: | Banner, D.W, Benz, J, Gsell, B, Stihle, M, Ruf, A, Haap, W. | | Deposit date: | 2013-06-07 | | Release date: | 2013-11-27 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Identification of Potent and Selective Cathepsin S (Cats) Inhibitors Containing Different Central Cyclic Scaffolds.
J.Med.Chem., 56, 2013
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4BS6
 | | MOUSE CATHEPSIN S WITH COVALENT LIGAND | | Descriptor: | (2S,4R)-4-[2-chloranyl-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(trifluoromethyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide, CATHEPSIN S, GLYCEROL | | Authors: | Banner, D.W, Benz, J, Gsell, B, Stihle, M, Ruf, A, Haap, W. | | Deposit date: | 2013-06-07 | | Release date: | 2014-06-18 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Cathepsin S Nitrile Inhibitors
To be Published
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2GRX
 | | Crystal structure of TonB in complex with FhuA, E. coli outer membrane receptor for ferrichrome | | Descriptor: | 2-AMINO-VINYL-PHOSPHATE, 3-HYDROXY-TETRADECANOIC ACID, 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid-(2-4)-[L-glycero-alpha-D-manno-heptopyranose-(1-5)]3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid-(2-6)-2-amino-2,3-dideoxy-alpha-D-glucoyranose-(1-6)-2-amino-2,3-dideoxy-alpha-D-glucoyranose, ... | | Authors: | Pawelek, P.D, Allaire, M, Coulton, J.W. | | Deposit date: | 2006-04-25 | | Release date: | 2006-06-13 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Structure of TonB in complex with FhuA, E. coli outer membrane receptor.
Science, 312, 2006
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1GPJ
 | | Glutamyl-tRNA Reductase from Methanopyrus kandleri | | Descriptor: | (2R,3R,4S,5S)-4-AMINO-2-[6-(DIMETHYLAMINO)-9H-PURIN-9-YL]-5-(HYDROXYMETHYL)TETRAHYDRO-3-FURANOL, CITRIC ACID, GLUTAMIC ACID, ... | | Authors: | Moser, J, Schubert, W.-D, Beier, V, Bringemeier, I, Jahn, D, Heinz, D.W. | | Deposit date: | 2001-11-05 | | Release date: | 2002-01-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | V-shaped structure of glutamyl-tRNA reductase, the first enzyme of tRNA-dependent tetrapyrrole biosynthesis.
EMBO J., 20, 2001
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5US1
 | | Crystal structure of aminoglycoside acetyltransferase AAC(2')-Ia in complex with N2'-acetylgentamicin C1A and coenzyme A | | Descriptor: | (1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-(acetylamino)-6-amino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside, ACETYL COENZYME *A, Aminoglycoside 2'-N-acetyltransferase, ... | | Authors: | Stogios, P.J, Evdokimova, E, Xu, Z, Wawrzak, Z, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2017-02-13 | | Release date: | 2017-03-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Plazomicin Retains Antibiotic Activity against Most Aminoglycoside Modifying Enzymes.
ACS Infect Dis, 4, 2018
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4J75
 | | Crystal Structure of a parasite tRNA synthetase, product-bound | | Descriptor: | GLYCEROL, TRYPTOPHANYL-5'AMP, Tryptophanyl-tRNA synthetase | | Authors: | Koh, C.Y, Kim, J.E, Verlinde, C.L.M.J, Hol, W.G.J. | | Deposit date: | 2013-02-12 | | Release date: | 2013-05-22 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structures of Plasmodium falciparum cytosolic tryptophanyl-tRNA synthetase and its potential as a target for structure-guided drug design.
Mol.Biochem.Parasitol., 189, 2013
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2EPH
 | | Crystal structure of fructose-bisphosphate aldolase from Plasmodium falciparum in complex with TRAP-tail determined at 2.7 angstrom resolution | | Descriptor: | Fructose-bisphosphate aldolase, PbTRAP | | Authors: | Bosch, J, Buscaglia, C.A, Krumm, B, Cardozo, T, Nussenzweig, V, Hol, W.G.J, Structural Genomics of Pathogenic Protozoa Consortium (SGPP) | | Deposit date: | 2007-03-30 | | Release date: | 2007-04-17 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Aldolase provides an unusual binding site for thrombospondin-related anonymous protein in the invasion machinery of the malaria parasite.
Proc.Natl.Acad.Sci.Usa, 104, 2007
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5UV8
 | | Interleukin-3 Receptor Complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Interleukin-3, ... | | Authors: | Broughton, S.E, Parker, M.W. | | Deposit date: | 2017-02-19 | | Release date: | 2018-02-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | A dual role for the N-terminal domain of the IL-3 receptor in cell signalling.
Nat Commun, 9, 2018
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3QC4
 | | PDK1 in complex with DFG-OUT inhibitor xxx | | Descriptor: | 1-(3,4-difluorobenzyl)-2-oxo-N-{(1R)-2-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)oxy]-1-phenylethyl}-1,2-dihydropyridine-3-carboxamide, 3-phosphoinositide-dependent protein kinase 1 | | Authors: | Arndt, J.W. | | Deposit date: | 2011-01-15 | | Release date: | 2011-04-20 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of a potent and highly selective PDK1 inhibitor via fragment-based drug discovery.
Bioorg.Med.Chem.Lett., 21, 2011
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