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7H76	Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z198194396 (CHIKV_MacB-x0543) Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(furan-2-carbonyl)piperazine-1-carboxamide, CHLORIDE ION, ... Authors: Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. Deposit date: 2024-04-26 Release date: 2024-05-29 Method: X-RAY DIFFRACTION (1.4 Å) Cite: Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain To Be Published
5PVG	PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 230) Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 1, SODIUM ION 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: 2017-02-07 Release date: 2017-03-29 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.69 Å) Cite: A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density. Nat Commun, 8, 2017
5PVV	PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 246) Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 1, SODIUM ION 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: 2017-02-07 Release date: 2017-03-29 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.8 Å) Cite: A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density. Nat Commun, 8, 2017
5F2E	Crystal Structure of small molecule ARS-853 covalently bound to K-Ras G12C Descriptor: 1-[3-[4-[2-[[4-chloranyl-5-(1-methylcyclopropyl)-2-oxidanyl-phenyl]amino]ethanoyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one, GLYCEROL, GLYCINE, ... Authors: Patricelli, M.P, Janes, M.R, Li, L.-S, Hansen, R, Peters, U, Kessler, L.V, Chen, Y, Kucharski, J.M, Feng, J, Ely, T, Chen, J.H, Firdaus, S.J, Babbar, A, Ren, P, Liu, Y. Deposit date: 2015-12-01 Release date: 2016-01-13 Last modified: 2024-11-20 Method: X-RAY DIFFRACTION (1.4 Å) Cite: Selective Inhibition of Oncogenic KRAS Output with Small Molecules Targeting the Inactive State. Cancer Discov, 6, 2016
5SFN	CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c12c(cccc1)n(C)c(n2)CCNC(c4c(C(=O)N3CCC3)cnn4C)=O, micromolar IC50=0.01602 Descriptor: 4-(azetidine-1-carbonyl)-1-methyl-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide, MAGNESIUM ION, ZINC ION, ... Authors: Joseph, C, Koerner, M, Benz, J, Schlatter, D, Rudolph, M.G. Deposit date: 2022-01-21 Release date: 2022-10-12 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (2.02 Å) Cite: A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des., 36, 2022
7H8E	Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z303754556 (CHIKV_MacB-x1182) Descriptor: (3S)-1,1-dioxo-1lambda~6~-thiolane-3-carbonitrile, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... Authors: Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. Deposit date: 2024-04-26 Release date: 2024-05-29 Method: X-RAY DIFFRACTION (1.52 Å) Cite: Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain To Be Published
3HKL	Crystal Structure of the Frizzled-like Cysteine-rich Domain of MuSK Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Muscle, skeletal receptor tyrosine protein kinase Authors: Stiegler, A.L, Hubbard, S.R. Deposit date: 2009-05-24 Release date: 2009-08-25 Last modified: 2024-10-30 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Crystal structure of the frizzled-like cysteine-rich domain of the receptor tyrosine kinase MuSK. J.Mol.Biol., 393, 2009
6DIQ	Crystal structure of HCV NS3/4A protease in complex with P4-P5-1 (WK-23) Descriptor: GLYCEROL, NS3 protease, SULFATE ION, ... Authors: Matthew, A.N, Schiffer, C.A. Deposit date: 2018-05-23 Release date: 2019-07-31 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.579 Å) Cite: Design of Hepatitis C NS3/4A Protease Inhibitors Leveraging Untapped Regions of the Substrate Envelope To Be Published
5SEL	CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c3(c(C(Nc1cc(nn1C)c2ncccc2)=O)n(nc3)C)C(=O)N4CCC4, micromolar IC50=0.00796 Descriptor: 4-(azetidine-1-carbonyl)-1-methyl-N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-1H-pyrazole-5-carboxamide, GLYCEROL, MAGNESIUM ION, ... Authors: Joseph, C, Peters, J.U, Benz, J, Schlatter, D, Rudolph, M.G. Deposit date: 2022-01-21 Release date: 2022-10-12 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (2.2 Å) Cite: A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des., 36, 2022
4ER1	THE ACTIVE SITE OF ASPARTIC PROTEINASES Descriptor: ENDOTHIAPEPSIN, N-[(1R,2R,4R)-1-(cyclohexylmethyl)-2-hydroxy-6-methyl-4-{[(2R)-2-methylbutyl]carbamoyl}heptyl]-3-(1H-imidazol-3-ium-4-y l)-N~2~-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]-L-alaninamide Authors: Quail, J.W, Cooper, J.B, Szelke, M, Blundell, T.L. Deposit date: 1990-10-14 Release date: 1991-01-15 Last modified: 2024-11-20 Method: X-RAY DIFFRACTION (2 Å) Cite: The active site of aspartic proteinases FEBS Lett., 174, 1984
7H7M	Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z905065822 (CHIKV_MacB-x0888) Descriptor: (5R)-1,3,7-triazaspiro[4.5]decane-2,4-dione, (5S)-1,3,7-triazaspiro[4.5]decane-2,4-dione, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... Authors: Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. Deposit date: 2024-04-26 Release date: 2024-05-29 Method: X-RAY DIFFRACTION (1.49 Å) Cite: Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain To Be Published
3L9V	Crystal Structure of Salmonella enterica serovar Typhimurium SrgA Descriptor: 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, HEXAETHYLENE GLYCOL, O-ACETALDEHYDYL-HEXAETHYLENE GLYCOL, ... Authors: Heras, B, Jarrott, R, Shouldice, S.R, Guncar, G. Deposit date: 2010-01-05 Release date: 2010-03-09 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (2.151 Å) Cite: Structural and functional characterization of three DsbA paralogues from Salmonella enterica serovar typhimurium J.Biol.Chem., 285, 2010
1VKF	CRYSTAL STRUCTURE OF A GLYCEROL UPTAKE OPERON ANTITERMINATOR-RELATED PROTEIN (TM1436) FROM THERMOTOGA MARITIMA MSB8 AT 1.65 A RESOLUTION Descriptor: CITRIC ACID, PHOSPHATE ION, glycerol uptake operon antiterminator-related protein Authors: Joint Center for Structural Genomics (JCSG) Deposit date: 2004-05-13 Release date: 2004-05-25 Last modified: 2024-10-30 Method: X-RAY DIFFRACTION (1.65 Å) Cite: Crystal structure of Glycerol uptake operon antiterminator-related protein (TM1436) from Thermotoga maritima at 1.65 A resolution To be published
1QJ7	Novel Covalent Active Site Thrombin Inhibitors Descriptor: 6-CARBAMIMIDOYL-2-[5-(3-DIETHYLCARBAMOYL-PHENYL)-2-HYDROXY-INDAN-1-YL]-HEXANOIC ACID, HIRUGEN, THROMBIN Authors: Jhoti, H, Cleasby, A. Deposit date: 1999-06-22 Release date: 2000-06-22 Last modified: 2024-11-06 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Crystal Structures of Thrombin Complexed to a Novel Series of Synthetic Inhibitors Containing a 5,5-Trans-Lactone Template Biochemistry, 38, 1999
4MPP	Crystal Structure of Benzoylformate Decarboxylase Mutant H281Y/T377P/F397T/A460I Descriptor: 2-{3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-4-METHYL-2-OXO-2,3-DIHYDRO-1,3-THIAZOL-5-YL}ETHYL TRIHYDROGEN DIPHOSPHATE, Benzoylformate decarboxylase, CALCIUM ION, ... Authors: Andrews, F.H, McLeish, M.J. Deposit date: 2013-09-13 Release date: 2015-03-18 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.501 Å) Cite: A pseudo study of thiamin diphosphate-dependent decarboxylases To be Published
5SJR	CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c4(c(c1ccc(cc1)c2ccccc2OCC)nc3ccc(cc3c4N[C@@H](C(O)=O)C)F)C#N, micromolar IC50=0.0015665 Descriptor: CHLORIDE ION, GLYCEROL, MAGNESIUM ION, ... Authors: Joseph, C, Benz, J, Flohr, A, Koerner, M, Rudolph, M.G. Deposit date: 2022-02-01 Release date: 2022-10-12 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Crystal Structure of a human phosphodiesterase 10 complex To be published
7H6U	Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1216833237 (CHIKV_MacB-x0353) Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, DIMETHYL SULFOXIDE, ... Authors: Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. Deposit date: 2024-04-26 Release date: 2024-05-29 Method: X-RAY DIFFRACTION (1.48 Å) Cite: Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain To Be Published
7H6M	Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1079168976 (CHIKV_MacB-x0294) Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, DIMETHYL SULFOXIDE, ... Authors: Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. Deposit date: 2024-04-26 Release date: 2024-05-29 Method: X-RAY DIFFRACTION (1.39 Å) Cite: Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain To Be Published
7H79	Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z228586974 (CHIKV_MacB-x0585) Descriptor: (3-fluorophenyl)(piperazin-1-yl)methanone, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... Authors: Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. Deposit date: 2024-04-26 Release date: 2024-05-29 Method: X-RAY DIFFRACTION (1.39 Å) Cite: Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain To Be Published
9CLX	Angiotensin I converting enzyme full-length dimer Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme, ... Authors: Mancl, J.M, Tang, W.J. Deposit date: 2024-07-12 Release date: 2025-06-18 Last modified: 2025-10-08 Method: ELECTRON MICROSCOPY (3.65 Å) Cite: Dimerization and dynamics of human angiotensin-I converting enzyme revealed by cryo-EM and MD simulations. Elife, 14, 2025
5SE7	CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n2(c(c(C(=O)N1CCC1)cn2)C(Nc4cc3nc(nn3cc4)c5ccccc5)=O)C, micromolar IC50=0.00054035 Descriptor: 4-(azetidine-1-carbonyl)-1-methyl-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide, MAGNESIUM ION, ZINC ION, ... Authors: Joseph, C, Flohr, A, Benz, J, Schlatter, D, Rudolph, M.G. Deposit date: 2022-01-21 Release date: 2022-10-12 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (2.17 Å) Cite: A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des., 36, 2022
4EG7	Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor Chem 1331 Descriptor: DIMETHYL SULFOXIDE, GLYCEROL, METHIONINE, ... Authors: Koh, C.Y, Kim, J.E, Shibata, S, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. Deposit date: 2012-03-30 Release date: 2012-09-12 Last modified: 2024-11-06 Method: X-RAY DIFFRACTION (2.747 Å) Cite: Distinct States of Methionyl-tRNA Synthetase Indicate Inhibitor Binding by Conformational Selection. Structure, 20, 2012
7H9H	Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z55692894 (CHIKV_MacB-x1444) Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-methyl-1~{H}-benzimidazole, CHLORIDE ION, ... Authors: Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. Deposit date: 2024-04-26 Release date: 2024-05-29 Method: X-RAY DIFFRACTION (1.54 Å) Cite: Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain To Be Published
7H6O	Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1102357527 (CHIKV_MacB-x0300) Descriptor: CHLORIDE ION, DIMETHYL SULFOXIDE, N-[(3R)-6-oxopiperidin-3-yl]-1,3-thiazole-4-carboxamide, ... Authors: Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. Deposit date: 2024-04-26 Release date: 2024-05-29 Method: X-RAY DIFFRACTION (1.42 Å) Cite: Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain To Be Published
5CBL	Crystal structure of the C-terminal domain of human galectin-4 with lactose Descriptor: GLYCEROL, Galectin-4, SULFATE ION, ... Authors: Rustiguel, J.K, Nonato, M.C. Deposit date: 2015-07-01 Release date: 2015-11-04 Last modified: 2024-12-25 Method: X-RAY DIFFRACTION (1.781 Å) Cite: Recombinant expression, purification and preliminary biophysical and structural studies of C-terminal carbohydrate recognition domain from human galectin-4. Protein Expr.Purif., 118, 2015

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