5QOO
 
 | | PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with FMOPL000144a | | Descriptor: | 1,2-ETHANEDIOL, 2-methyl-N-{5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2(3H)-ylidene}propanamide, ACETATE ION, ... | | Authors: | Nelson, E.R, Velupillai, S, Talon, R, Collins, P.M, Krojer, T, Wang, D, Brandao-Neto, J, Douangamath, A, Burgess-Brown, N, Arrowsmith, C.H, Bountra, C, Huber, K, von Delft, F. | | Deposit date: | 2019-02-22 | | Release date: | 2019-05-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QPA
 | | PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with FMOPL000449a | | Descriptor: | 1,2-ETHANEDIOL, 1-ethyl-N-[(4-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide, ACETATE ION, ... | | Authors: | Nelson, E.R, Velupillai, S, Talon, R, Collins, P.M, Krojer, T, Wang, D, Brandao-Neto, J, Douangamath, A, Burgess-Brown, N, Arrowsmith, C.H, Bountra, C, Huber, K, von Delft, F. | | Deposit date: | 2019-02-22 | | Release date: | 2019-05-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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7HT0
 | | PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z28870646 | | Descriptor: | 1-[(2S)-2-methyl-3,4-dihydroquinolin-1(2H)-yl]ethan-1-one, Oleoyl-acyl carrier protein thioesterase 1, chloroplastic | | Authors: | Kot, E, Ni, X, Tomlinson, C.W.E, Fearon, D, Aschenbrenner, J.C, Fairhead, M, Koekemoer, L, Marx, M.L, Wright, N.D, Mulholland, N.P, Montgomery, M.G, von Delft, F. | | Deposit date: | 2024-12-23 | | Release date: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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1HHG
 | | THE ANTIGENIC IDENTITY OF PEPTIDE(SLASH)MHC COMPLEXES: A COMPARISON OF THE CONFORMATION OF FIVE PEPTIDES PRESENTED BY HLA-A2 | | Descriptor: | BETA 2-MICROGLOBULIN, CLASS I HISTOCOMPATIBILITY ANTIGEN (HLA-A*0201) (ALPHA CHAIN), HIV-1 GP120 ENVELOPE PROTEIN (RESIDUES 195-207) | | Authors: | Madden, D.R, Garboczi, D.N, Wiley, D.C. | | Deposit date: | 1993-06-30 | | Release date: | 1993-10-31 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The antigenic identity of peptide-MHC complexes: a comparison of the conformations of five viral peptides presented by HLA-A2.
Cell(Cambridge,Mass.), 75, 1993
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7HSK
 | | PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z1916655441 | | Descriptor: | 1-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]methanamine, Oleoyl-acyl carrier protein thioesterase 1, chloroplastic, ... | | Authors: | Kot, E, Ni, X, Tomlinson, C.W.E, Fearon, D, Aschenbrenner, J.C, Fairhead, M, Koekemoer, L, Marx, M.L, Wright, N.D, Mulholland, N.P, Montgomery, M.G, von Delft, F. | | Deposit date: | 2024-12-23 | | Release date: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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1VKH
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3N9W
 | | Crystal structure of 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase (IspD) in complex with 1,2-Propanediol | | Descriptor: | 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, R-1,2-PROPANEDIOL, S-1,2-PROPANEDIOL | | Authors: | Behnen, J, Heine, A, Klebe, G. | | Deposit date: | 2010-05-31 | | Release date: | 2011-05-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
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2ONB
 | | Human Thymidylate Synthase at low salt conditions with PDPA bound | | Descriptor: | 1,2-ETHANEDIOL, PROPANE-1,3-DIYLBIS(PHOSPHONIC ACID), SULFATE ION, ... | | Authors: | Lovelace, L.L, Gibson, L.M, Lebioda, L. | | Deposit date: | 2007-01-23 | | Release date: | 2007-04-10 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Cooperative Inhibition of Human Thymidylate Synthase by Mixtures of Active Site Binding and Allosteric Inhibitors
Biochemistry, 46, 2007
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1H01
 | | CDK2 in complex with a disubstituted 2, 4-bis anilino pyrimidine CDK4 inhibitor | | Descriptor: | (2R)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL, (2S)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL, CYCLIN-DEPENDENT KINASE 2, ... | | Authors: | Breault, G.A, Ellston, R.P.A, Green, S, James, S.R, Jewsbury, P.J, Midgley, C.J, Minshull, C.A, Pauptit, R.A, Tucker, J.A, Pease, J.E. | | Deposit date: | 2002-06-10 | | Release date: | 2003-07-11 | | Last modified: | 2025-04-09 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Cyclin-Dependent Kinase 4 Inhibitors as a Treatment for Cancer. Part 1: Identification and Optimisation of Substituted 4,6-Bis Anilino Pyrimidines
Bioorg.Med.Chem.Lett., 13, 2003
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7HSY
 | | PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z275165822 | | Descriptor: | 1-[4-(4-chlorophenyl)piperazin-1-yl]ethan-1-one, Oleoyl-acyl carrier protein thioesterase 1, chloroplastic, ... | | Authors: | Kot, E, Ni, X, Tomlinson, C.W.E, Fearon, D, Aschenbrenner, J.C, Fairhead, M, Koekemoer, L, Marx, M.L, Wright, N.D, Mulholland, N.P, Montgomery, M.G, von Delft, F. | | Deposit date: | 2024-12-23 | | Release date: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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3RM8
 | | AMCase in complex with Compound 2 | | Descriptor: | 2-methyl-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1H-indole, Acidic mammalian chitinase | | Authors: | Olland, A. | | Deposit date: | 2011-04-20 | | Release date: | 2011-08-24 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Identification and Characterization of Acidic Mammalian Chitinase Inhibitors
J.Med.Chem., 53, 2010
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3F7Z
 | | X-ray Co-Crystal Structure of Glycogen Synthase Kinase 3beta in Complex with an Inhibitor | | Descriptor: | 2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)sulfanyl]-1,3,4-oxadiazole, Glycogen synthase kinase-3 beta | | Authors: | Mol, C.D, Dougan, D.R. | | Deposit date: | 2008-11-10 | | Release date: | 2009-03-10 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Design, synthesis and structure-activity relationships of 1,3,4-oxadiazole derivatives as novel inhibitors of glycogen synthase kinase-3beta.
Bioorg.Med.Chem., 17, 2009
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4AUO
 | | Crystal structure of MMP-1(E200A) in complex with a triple-helical collagen peptide | | Descriptor: | CALCIUM ION, INTERSTITIAL COLLAGENASE, TRIPLE-HELICAL COLLAGEN PEPTIDE, ... | | Authors: | Manka, S.W, Carafoli, F, Visse, R, Bihan, D, Raynal, N, Farndale, R.W, Murphy, G, Enghild, J.J, Hohenester, E, Nagase, H. | | Deposit date: | 2012-05-18 | | Release date: | 2012-07-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural Insights Into Triple-Helical Collagen Cleavage by Matrix Metalloproteinase 1
Proc.Natl.Acad.Sci.USA, 109, 2012
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3PIQ
 | | Crystal structure of human 2909 Fab, a quaternary structure-specific antibody against HIV-1 | | Descriptor: | Human monoclonal antibody 2909 Fab heavy chain, Human monoclonal antibody 2909 Fab light chain | | Authors: | Changela, A, Gorny, M.K, Zolla-Pazner, S, Kwong, P.D. | | Deposit date: | 2010-11-07 | | Release date: | 2011-01-05 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (3.325 Å) | | Cite: | Crystal Structure of Human Antibody 2909 Reveals Conserved Features of Quaternary Structure-Specific Antibodies That Potently Neutralize HIV-1.
J.Virol., 85, 2011
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5QP2
 | | PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z1170065264 | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, DCP2 (NUDT20), ... | | Authors: | Nelson, E.R, Velupillai, S, Talon, R, Collins, P.M, Krojer, T, Wang, D, Brandao-Neto, J, Douangamath, A, Burgess-Brown, N, Arrowsmith, C.H, Bountra, C, Huber, K, von Delft, F. | | Deposit date: | 2019-02-22 | | Release date: | 2019-05-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QP5
 | | PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z2895259681 | | Descriptor: | 1,2-ETHANEDIOL, 1-ethyl-N-[(4-fluorophenyl)methyl]-1H-imidazole-4-carboxamide, ACETATE ION, ... | | Authors: | Nelson, E.R, Velupillai, S, Talon, R, Collins, P.M, Krojer, T, Wang, D, Brandao-Neto, J, Douangamath, A, Burgess-Brown, N, Arrowsmith, C.H, Bountra, C, Huber, K, von Delft, F. | | Deposit date: | 2019-02-22 | | Release date: | 2019-05-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QP6
 | | PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z1662802141 | | Descriptor: | 1,2-ETHANEDIOL, 5-ethyl-N-[(4-fluorophenyl)methyl]-1,3-thiazole-2-carboxamide, ACETATE ION, ... | | Authors: | Nelson, E.R, Velupillai, S, Talon, R, Collins, P.M, Krojer, T, Wang, D, Brandao-Neto, J, Douangamath, A, Burgess-Brown, N, Arrowsmith, C.H, Bountra, C, Huber, K, von Delft, F. | | Deposit date: | 2019-02-22 | | Release date: | 2019-05-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QP7
 | | PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with PB1230873739 | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, DCP2 (NUDT20), ... | | Authors: | Nelson, E.R, Velupillai, S, Talon, R, Collins, P.M, Krojer, T, Wang, D, Brandao-Neto, J, Douangamath, A, Burgess-Brown, N, Arrowsmith, C.H, Bountra, C, Huber, K, von Delft, F. | | Deposit date: | 2019-02-22 | | Release date: | 2019-05-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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1LBY
 | | Crystal Structure of a complex (P32 crystal form) of dual activity FBPase/IMPase (AF2372) from Archaeoglobus fulgidus with 3 Manganese ions, Fructose-6-Phosphate, and Phosphate ion | | Descriptor: | 6-O-phosphono-beta-D-fructofuranose, MANGANESE (II) ION, PHOSPHATE ION, ... | | Authors: | Stieglitz, K.A, Johnson, K.A, Yang, H, Roberts, M.F, Seaton, B.A, Head, J.F, Stec, B. | | Deposit date: | 2002-04-04 | | Release date: | 2002-05-22 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Crystal structure of a dual activity IMPase/FBPase (AF2372) from Archaeoglobus fulgidus. The story of a mobile loop.
J.Biol.Chem., 277, 2002
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4KZ7
 | | Crystal structure of AmpC beta-lactamase in complex with fragment 16 ((1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid) | | Descriptor: | (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid, Beta-lactamase, PHOSPHATE ION | | Authors: | Eidam, O, Barelier, S, Fish, I, Shoichet, B.K. | | Deposit date: | 2013-05-29 | | Release date: | 2014-05-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
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4NI2
 | | Crystal structure of the heterodimeric catalytic domain of wild-type human soluble guanylate cyclase | | Descriptor: | 1,2-ETHANEDIOL, Guanylate cyclase soluble subunit alpha-3, Guanylate cyclase soluble subunit beta-1 | | Authors: | Seeger, F, Williams, G.J, Tainer, J.A, Garcin, E.D. | | Deposit date: | 2013-11-05 | | Release date: | 2014-04-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Interfacial residues promote an optimal alignment of the catalytic center in human soluble guanylate cyclase: heterodimerization is required but not sufficient for activity.
Biochemistry, 53, 2014
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5QOM
 | | PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with FMOPL000576a | | Descriptor: | 1,2-ETHANEDIOL, 3-[(4-methylpiperidin-1-yl)methyl]-1H-indole, ACETATE ION, ... | | Authors: | Nelson, E.R, Velupillai, S, Talon, R, Collins, P.M, Krojer, T, Wang, D, Brandao-Neto, J, Douangamath, A, Burgess-Brown, N, Arrowsmith, C.H, Bountra, C, Huber, K, von Delft, F. | | Deposit date: | 2019-02-22 | | Release date: | 2019-05-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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3AHZ
 | | Crystal structure of beta-glucosidase from termite Neotermes koshunensis in complex with Tris | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Beta-glucosidase, GLYCEROL | | Authors: | Jeng, W.-Y, Liu, C.-I, Wang, A.H.-J. | | Deposit date: | 2010-05-06 | | Release date: | 2010-08-18 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Structural and functional analysis of three beta-glucosidases from bacterium Clostridium cellulovorans, fungus Trichoderma reesei and termite Neotermes koshunensis
J.Struct.Biol., 173, 2011
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2EQU
 | | Solution structure of the tudor domain of PHD finger protein 20-like 1 | | Descriptor: | PHD finger protein 20-like 1 | | Authors: | Futami, K, Suzuki, S, Muto, Y, Inoue, M, Kigawa, T, Terada, T, Shirouzu, M, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2007-03-30 | | Release date: | 2007-10-02 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Solution structure of the tudor domain of PHD finger protein 20-like 1
To be Published
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5QTN
 | | PanDDA analysis group deposition -- Crystal Structure of NUDT5 in complex with SS-4432 | | Descriptor: | 1,2-ETHANEDIOL, 5-fluoro-1H-pyrrolo[2,3-b]pyridine, ADP-sugar pyrophosphatase, ... | | Authors: | Dubianok, Y, Krojer, T, Kovacs, H, Moriaud, F, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2019-08-14 | | Release date: | 2019-12-25 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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