1FTW
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![BU of 1ftw by Molmil](/molmil-images/mine/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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4EPT
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![BU of 4ept by Molmil](/molmil-images/mine/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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5S4G
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![BU of 5s4g by Molmil](/molmil-images/mine/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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3TYH
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![BU of 3tyh by Molmil](/molmil-images/mine/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
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![BU of 4er0 by Molmil](/molmil-images/mine/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
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![BU of 1ziy by Molmil](/molmil-images/mine/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
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![BU of 2guz by Molmil](/molmil-images/mine/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
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![BU of 1jii by Molmil](/molmil-images/mine/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
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![BU of 4ccy by Molmil](/molmil-images/mine/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
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![BU of 1z9g by Molmil](/molmil-images/mine/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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![BU of 1l79 by Molmil](/molmil-images/mine/1l79) | |
4C5U
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![BU of 4c5u by Molmil](/molmil-images/mine/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
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![BU of 3nqw by Molmil](/molmil-images/mine/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
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![BU of 1ldj by Molmil](/molmil-images/mine/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
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![BU of 4ans by Molmil](/molmil-images/mine/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
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![BU of 4bs5 by Molmil](/molmil-images/mine/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
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![BU of 4bs6 by Molmil](/molmil-images/mine/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
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![BU of 2grx by Molmil](/molmil-images/mine/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
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![BU of 1gpj by Molmil](/molmil-images/mine/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
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![BU of 5us1 by Molmil](/molmil-images/mine/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
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![BU of 4j75 by Molmil](/molmil-images/mine/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
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![BU of 2eph by Molmil](/molmil-images/mine/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
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![BU of 5uv8 by Molmil](/molmil-images/mine/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
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![BU of 3qc4 by Molmil](/molmil-images/mine/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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