3N8N
 
 | | Crystal structure of 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in complex with inhibitor 6 | | Descriptor: | (1R,4R,5R)-3-(tert-butylcarbamoyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid, 3-dehydroquinate dehydratase | | Authors: | Dias, M.V.B, Snee, W.C, Bromfield, K.M, Payne, R, Palaninathan, S.K, Ciulli, A, Howard, N.I, Abell, C, Sacchettini, J.C, Blundell, T.L. | | Deposit date: | 2010-05-28 | | Release date: | 2011-05-11 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural investigation of inhibitor designs targeting 3-dehydroquinate dehydratase from the shikimate pathway of Mycobacterium tuberculosis.
Biochem.J., 436, 2011
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1UXO
 | | The crystal structure of the ydeN gene product from B. subtilis | | Descriptor: | Putative hydrolase YdeN | | Authors: | Janda, I.K, Devedjiev, Y, Cooper, D.R, Chruszcz, M, Derewenda, U, Gabrys, A, Minor, W, Joachimiak, A, Derewenda, Z.S, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2004-02-27 | | Release date: | 2004-05-27 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Harvesting the high-hanging fruit: the structure of the YdeN gene product from Bacillus subtilis at 1.8 angstroms resolution.
Acta Crystallogr. D Biol. Crystallogr., 60, 2004
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1R1D
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4QYY
 | | Discovery of Novel, Dual Mechanism ERK Inhibitors by Affinity Selection Screening of an Inactive Kinase State | | Descriptor: | (3R)-1-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Deng, Y, Shipps, G.W, Cooper, A, English, J.M, Annis, D.A, Carr, D, Nan, Y, Wang, T, Zhu, Y.H, Chuang, C, Dayananth, P, Hruza, A.W, Xiao, L, Jin, W, Kirschmeier, P, Windsor, W.T, Samatar, A.A. | | Deposit date: | 2014-07-26 | | Release date: | 2014-11-12 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Discovery of Novel, Dual Mechanism ERK Inhibitors by Affinity Selection Screening of an Inactive Kinase.
J.Med.Chem., 57, 2014
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3HDZ
 | | Identification, Synthesis, and SAR of Amino Substituted Pyrido[3,2b]pryaziones as Potent and Selective PDE5 Inhibitors | | Descriptor: | 5-amino-1-butyl-7-phenyl-1,6-naphthyridin-4(1H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Cubbage, J.W, Brown, D.G, Jacobsen, E.J, Walker, J.K, Hughes, R.O. | | Deposit date: | 2009-05-07 | | Release date: | 2009-07-07 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Identification, synthesis and SAR of amino substituted pyrido[3,2b]pyrazinones as potent and selective PDE5 inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
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2BXO
 | | Human serum albumin complexed with myristate and oxyphenbutazone | | Descriptor: | 4-BUTYL-1-(4-HYDROXYPHENYL)-2-PHENYLPYRAZOLIDINE-3,5-DIONE, MYRISTIC ACID, SERUM ALBUMIN | | Authors: | Ghuman, J, Zunszain, P.A, Petitpas, I, Bhattacharya, A.A, Curry, S. | | Deposit date: | 2005-07-26 | | Release date: | 2005-09-22 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural Basis of the Drug-Binding Specificity of Human Serum Albumin.
J.Mol.Biol., 353, 2005
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1R1M
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1HI5
 | | Eosinophil-derived Neurotoxin (EDN) - Adenosine-5'-Diphosphate Complex | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, EOSINOPHIL-DERIVED NEUROTOXIN | | Authors: | Leonidas, D.D, Boix, E, Prill, R, Suzuki, M, Turton, R, Minson, K, Swaminathan, G.J, Youle, R.J, Acharya, K.R. | | Deposit date: | 2001-01-02 | | Release date: | 2001-05-31 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Mapping the Ribonucleolytic Active Site of Eosinophil-Derived Neurotoxin (Edn): High Resolution Crystal Structures of Edn Complexes with Adenylic Nucleotide Inhibitors
J.Biol.Chem., 276, 2001
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5A85
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 8-(3R,4R)-3-(cyclohexylmethoxy)piperidin-4-ylamino-3-methyl-1,2-dihydro-1,7- naphthyridin-2-one | | Descriptor: | (3R,4R)-3-(cyclohexylmethoxy)piperidin-4-yl]amino}-3-methyl-1,2-dihydro-1,7-naphthyridin-2-one, 1,2-ETHANEDIOL, BROMODOMAIN-CONTAINING PROTEIN 4 | | Authors: | Chung, C, Bamborough, P, Demont, E. | | Deposit date: | 2015-07-11 | | Release date: | 2015-08-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Structure-Based Optimization of Naphthyridones Into Potent Atad2 Bromodomain Inhibitors.
J.Med.Chem., 58, 2015
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5CCI
 | | Structure of the Mg2+-bound synaptotagmin-1 SNARE complex (short unit cell form) | | Descriptor: | MAGNESIUM ION, Synaptosomal-associated protein 25, Synaptotagmin-1, ... | | Authors: | Zhou, Q, Zhao, M, Lyubimov, A.Y, Uervirojnangkoorn, M, Weis, W.I, Brunger, A.T. | | Deposit date: | 2015-07-02 | | Release date: | 2015-08-12 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (4.1 Å) | | Cite: | Architecture of the synaptotagmin-SNARE machinery for neuronal exocytosis.
Nature, 525, 2015
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1MPX
 | | ALPHA-AMINO ACID ESTER HYDROLASE LABELED WITH SELENOMETHIONINE | | Descriptor: | CALCIUM ION, GLYCEROL, alpha-amino acid ester hydrolase | | Authors: | Barends, T.R.M, Polderman-Tijmes, J.J, Jekel, P.A, Hensgens, C.M.H, de Vries, E.J, Janssen, D.B, Dijkstra, B.W. | | Deposit date: | 2002-09-13 | | Release date: | 2003-04-15 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The sequence and crystal structure of the alpha-amino acid ester hydrolase from Xanthomonas citri define a new family of beta-lactam antibiotic acylases.
J.Biol.Chem., 278, 2003
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3HEX
 | | Cyclic residues in alpha/beta-peptide helix bundles: GCN4-pLI side chain sequence on an (alpha-alpha-beta) backbone with cyclic beta-residues at positions 1, 4, 19 and 28 | | Descriptor: | alpha/beta-peptide based on the GCN4-pLI side chain sequence with an (alpha-alpha-beta) backbone and cyclic beta-residues at positions 1, 4, 19 and 28 | | Authors: | Horne, W.S, Price, J.L, Gellman, S.H. | | Deposit date: | 2009-05-10 | | Release date: | 2010-04-21 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural consequences of beta-amino acid preorganization in a self-assembling alpha/beta-peptide: fundamental studies of foldameric helix bundles.
J.Am.Chem.Soc., 132, 2010
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1M6Z
 | | Crystal structure of reduced recombinant cytochrome c4 from Pseudomonas stutzeri | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Cytochrome c4, GLYCEROL, ... | | Authors: | Noergaard, A, Harris, P, Larsen, S, Christensen, H.E.M. | | Deposit date: | 2002-07-18 | | Release date: | 2003-09-16 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structural comparison of recombinant Pseudomonas stutzeri cytochrome c4 in two oxidation states
To be Published
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5PYE
 | | PanDDA analysis group deposition -- Crystal Structure of SP100 after initial refinement with no ligand modelled (structure 74) | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Nuclear autoantigen Sp-100, ... | | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2017-02-08 | | Release date: | 2017-03-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
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2O1A
 | | Crystal structure of iron-regulated surface determinant protein A from Staphylococcus aureus- targeted domain 47...188 | | Descriptor: | 1,2-ETHANEDIOL, Iron-regulated surface determinant protein A, SULFATE ION | | Authors: | Chang, C, Mulligan, R, Gu, M, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2006-11-28 | | Release date: | 2006-12-26 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structure of iron-regulated surface determinant protein A from
Staphylococcus aureus - targeted domain 47...188
To be Published
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5PYY
 | | PanDDA analysis group deposition -- Crystal Structure of SP100 after initial refinement with no ligand modelled (structure 94) | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Nuclear autoantigen Sp-100, ... | | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2017-02-08 | | Release date: | 2017-03-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
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5PZC
 | | PanDDA analysis group deposition -- Crystal Structure of SP100 after initial refinement with no ligand modelled (structure 108) | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Nuclear autoantigen Sp-100, ... | | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2017-02-08 | | Release date: | 2017-03-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
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1HYI
 | | SOLUTION STRUCTURE OF THE EEA1 FYVE DOMAIN COMPLEXED WITH INOSITOL 1,3-BISPHOSPHATE | | Descriptor: | ENDOSOME-ASSOCIATED PROTEIN, PHOSPHORIC ACID MONO-(2,3,4,6-TETRAHYDROXY-5-PHOSPHONOOXY-CYCLOHEXYL) ESTER, ZINC ION | | Authors: | Kutateladze, T, Overduin, M. | | Deposit date: | 2001-01-19 | | Release date: | 2001-03-14 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Structural mechanism of endosome docking by the FYVE domain.
Science, 291, 2001
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7GNI
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDG-MED-b1ef7fe3-1 (Mpro-P2660) | | Descriptor: | 2-[(3'S)-6-chloro-1'-(6-chloroisoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.644 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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4JYU
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7GNU
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-133e7cd9-2 (Mpro-P3074) | | Descriptor: | 1-{[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-piperidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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5Q1E
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | 5-bromo-1-{[4-(1H-tetrazol-5-yl)phenyl]methyl}-1'-(thiophene-2-sulfonyl)spiro[indole-3,4'-piperidin]-2(1H)-one, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-05-31 | | Release date: | 2017-07-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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2ZG9
 | | Crystal Structure of Pd(allyl)/apo-H114AFr | | Descriptor: | 1,2-ETHANEDIOL, CADMIUM ION, Ferritin light chain, ... | | Authors: | Abe, S, Niemeyer, J, Abe, M, Ueno, T, Hikage, T, Erker, G, Watanabe, Y. | | Deposit date: | 2008-01-18 | | Release date: | 2008-08-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Control of the coordination structure of organometallic palladium complexes in an apo-ferritin cage.
J.Am.Chem.Soc., 130, 2008
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3MWQ
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5FGG
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