2NNG
 
 | | Structure of inhibitor binding to Carbonic Anhydrase II | | Descriptor: | 4-(2-AMINOETHYL)BENZENESULFONAMIDE, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Christianson, D.W, Jude, K.M. | | Deposit date: | 2006-10-24 | | Release date: | 2007-05-08 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structural Analysis of Charge Discrimination in the Binding of Inhibitors to Human Carbonic Anhydrases I and II.
J.Am.Chem.Soc., 129, 2007
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2NNS
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2NN1
 | | Structure of inhibitor binding to Carbonic Anhydrase I | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-[4-(AMINOSULFONYL)PHENYL]PROPANOIC ACID, Carbonic anhydrase 1, ... | | Authors: | Christianson, D.W, Jude, K.M. | | Deposit date: | 2006-10-23 | | Release date: | 2007-04-24 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural Analysis of Charge Discrimination in the Binding of Inhibitors to Human Carbonic Anhydrases I and II
J.Am.Chem.Soc., 129, 2007
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2NNO
 | | Structure of inhibitor binding to Carbonic Anhydrase II | | Descriptor: | 3-[4-(AMINOSULFONYL)PHENYL]PROPANOIC ACID, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Christianson, D.W, Jude, K.M. | | Deposit date: | 2006-10-24 | | Release date: | 2007-05-08 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.01 Å) | | Cite: | Structural Analysis of Charge Discrimination in the Binding of Inhibitors to Human Carbonic Anhydrases I and II.
J.Am.Chem.Soc., 129, 2007
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1L4M
 | | Crystal Structure of CobT complexed with 2-amino-p-cresol and nicotinate mononucleotide | | Descriptor: | 2-AMINO-P-CRESOL, NICOTINATE MONONUCLEOTIDE, Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase | | Authors: | Cheong, C.-G, Escalante-Semerena, J, Rayment, I. | | Deposit date: | 2002-03-06 | | Release date: | 2002-09-07 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Capture of a labile substrate by expulsion of water molecules from the active site of nicotinate mononucleotide:5,6-dimethylbenzimidazole phosphoribosyltransferase (CobT) from Salmonella enterica.
J.Biol.Chem., 277, 2002
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1L4H
 | | Crystal Structure of CobT complexed with indole and nicotinate mononucleotide | | Descriptor: | INDOLE, NICOTINATE MONONUCLEOTIDE, Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase | | Authors: | Cheong, C.-G, Escalante-Semerena, J, Rayment, I. | | Deposit date: | 2002-03-06 | | Release date: | 2002-09-07 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Capture of a labile substrate by expulsion of water molecules from the active site of nicotinate mononucleotide:5,6-dimethylbenzimidazole phosphoribosyltransferase (CobT) from Salmonella enterica.
J.Biol.Chem., 277, 2002
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2NNV
 | | Structure of inhibitor binding to Carbonic Anhydrase II | | Descriptor: | Carbonic anhydrase 2, ETHYL 3-[4-(AMINOSULFONYL)PHENYL]PROPANOATE, GLYCEROL, ... | | Authors: | Christianson, D.W, Jude, K.M. | | Deposit date: | 2006-10-24 | | Release date: | 2007-05-08 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Structural Analysis of Charge Discrimination in the Binding of Inhibitors to Human Carbonic Anhydrases I and II.
J.Am.Chem.Soc., 129, 2007
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1GRG
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1GRE
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5S4J
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF054 | | Descriptor: | 6-chlorotetrazolo[1,5-b]pyridazine, Non-structural protein 3 | | 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 (1.124 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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5S4I
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF051 | | Descriptor: | (5S)-1-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione, Non-structural protein 3 | | 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 (1.131 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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1L2J
 | | Human Estrogen Receptor beta Ligand-binding Domain in Complex with (R,R)-5,11-cis-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol | | Descriptor: | (R,R)-5,11-CIS-DIETHYL-5,6,11,12-TETRAHYDROCHRYSENE-2,8-DIOL, ESTROGEN RECEPTOR BETA | | Authors: | Shiau, A.K, Barstad, D, Radek, J.T, Meyers, M.J, Nettles, K.W, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Agard, D.A, Greene, G.L. | | Deposit date: | 2002-02-21 | | Release date: | 2002-05-01 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Structural characterization of a subtype-selective ligand reveals a novel mode of estrogen receptor antagonism.
Nat.Struct.Biol., 9, 2002
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5S4H
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF048 | | Descriptor: | 1-carbamoylpiperidine-4-carboxylic acid, Non-structural protein 3 | | 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 (1.175 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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5S4F
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF003 | | Descriptor: | 1,8-naphthyridine, Non-structural protein 3, SULFATE ION | | 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 (1.131 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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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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1GRA
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1GRF
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5RHD
 | | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with SF013 (Mpro-x2193) | | Descriptor: | 1-[4-(methylsulfonyl)phenyl]piperazine, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, Keeley, A, Keseru, G.M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-05-16 | | Release date: | 2020-06-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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1WGC
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1VQG
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1VQI
 | | GENE V PROTEIN MUTANT WITH ILE 47 REPLACED BY VAL 47 (I47V) | | Descriptor: | GENE V PROTEIN | | Authors: | Zhang, H, Skinner, M.M, Sandberg, W.S, Wang, A.H.-J, Terwilliger, T.C. | | Deposit date: | 1996-08-14 | | Release date: | 1997-02-12 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Context dependence of mutational effects in a protein: the crystal structures of the V35I, I47V and V35I/I47V gene V protein core mutants.
J.Mol.Biol., 259, 1996
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1VQF
 | | GENE V PROTEIN MUTANT WITH VAL 35 REPLACED BY ILE 35 AND ILE 47 REPLACED BY VAL 47 (V35I, I47V) | | Descriptor: | GENE V PROTEIN | | Authors: | Zhang, H, Skinner, M.M, Sandberg, W.S, Wang, A.H.-J, Terwilliger, T.C. | | Deposit date: | 1996-08-14 | | Release date: | 1997-02-12 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Context dependence of mutational effects in a protein: the crystal structures of the V35I, I47V and V35I/I47V gene V protein core mutants.
J.Mol.Biol., 259, 1996
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1VQB
 | | GENE V PROTEIN (SINGLE-STRANDED DNA BINDING PROTEIN) | | Descriptor: | GENE V PROTEIN | | Authors: | Skinner, M.M, Zhang, H, Leschnitzer, D.H, Guan, Y, Bellamy, H, Sweet, R.M, Gray, C.W, Konings, R.N.H, Wang, A.H.-J, Terwilliger, T.C. | | Deposit date: | 1996-08-14 | | Release date: | 1997-02-12 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure of the gene V protein of bacteriophage f1 determined by multiwavelength x-ray diffraction on the selenomethionyl protein.
Proc.Natl.Acad.Sci.USA, 91, 1994
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1KHQ
 | | ORTHORHOMBIC FORM OF PAPAIN/ZLFG-DAM COVALENT COMPLEX | | Descriptor: | Papain, peptidic inhibitor | | Authors: | Janowski, R, Kozak, M, Jankowska, E, Grzonka, Z, Jaskolski, M. | | Deposit date: | 2001-11-30 | | Release date: | 2003-09-09 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Two polymorphs of a covalent complex between papain and a diazomethylketone inhibitor
J.Pept.Res., 64, 2004
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1KHP
 | | Monoclinic form of papain/ZLFG-DAM covalent complex | | Descriptor: | Papain, peptidic inhibitor | | Authors: | Janowski, R, Kozak, M, Jankowska, E, Grzonka, Z, Jaskolski, M. | | Deposit date: | 2001-11-30 | | Release date: | 2003-09-09 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Two polymorphs of a covalent complex between papain and a diazomethylketone inhibitor
J.Pept.Res., 64, 2004
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