1MX1
 
 | | Crystal Structure of Human Liver Carboxylesterase in complex with tacrine | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, N-acetyl-alpha-neuraminic acid, ... | | Authors: | Bencharit, S, Morton, C.L, Hyatt, J.L, Kuhn, P, Danks, M.K, Potter, P.M, Redinbo, M.R. | | Deposit date: | 2002-10-01 | | Release date: | 2003-04-22 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal Structure of Human Carboxylesterase 1 Complexed with the Alzheimer's
Drug Tacrine: From Binding Promiscuity to Selective Inhibition
CHEM.BIOL., 10, 2003
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4LB4
 | | Crystal structure of human AR complexed with NADP+ and {2-[(4-bromo-2,3,5,6-tetrafluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid | | Descriptor: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {2-[(4-bromo-2,3,5,6-tetrafluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid | | Authors: | Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Fanfrlik, J, Kolar, M, Hobza, P, Podjarny, A. | | Deposit date: | 2013-06-20 | | Release date: | 2014-04-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (0.8 Å) | | Cite: | Modulation of aldose reductase inhibition by halogen bond tuning.
Acs Chem.Biol., 8, 2013
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4LBS
 | | Crystal structure of human AR complexed with NADP+ and {2-[(4-bromo-2,6-difluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid | | Descriptor: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {2-[(4-bromo-2,6-difluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid | | Authors: | Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Fanfrlik, J, Kolar, M, Hobza, P, Podjarny, A. | | Deposit date: | 2013-06-21 | | Release date: | 2014-04-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (0.76 Å) | | Cite: | Modulation of aldose reductase inhibition by halogen bond tuning.
Acs Chem.Biol., 8, 2013
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3ZCS
 | | Rabbit muscle glycogen phosphorylase b in complex with N-(1-naphthoyl) -N-beta-D-glucopyranosyl urea determined at 2.07 A resolution | | Descriptor: | GLYCOGEN PHOSPHORYLASE, MUSCLE FORM, INOSINIC ACID, ... | | Authors: | Chrysina, E.D, Nagy, V, Felfoldi, N, Konya, B, Telepo, K, Praly, J.P, Docsa, T, Gergely, P, Alexacou, K.M, Hayes, J.M, Konstantakaki, M, Kardakaris, R, Leonidas, D.D, Zographos, S.E, Oikonomakos, N.G, Somsak, L. | | Deposit date: | 2012-11-21 | | Release date: | 2013-12-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Synthesis, Kinetic, Computational and Crystallographic Evaluation of N-Acyl-N-Beta-D- Glucopyranosyl)Ureas, Nanomolar Glucose Analogue Inhibitors of Glycogen Phosphorylase, Potential Antidiabetic Agents
To be Published
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4RAG
 | | CRYSTAL STRUCTURE of PPC2A-D38K | | Descriptor: | MANGANESE (II) ION, Protein phosphatase 1A | | Authors: | Pan, C, Tang, J.Y, Xu, Y.F, Xiao, P, Liu, H.D, Wang, H.A, Wang, W.B, Meng, F.G, Yu, X, Sun, J.P. | | Deposit date: | 2014-09-10 | | Release date: | 2015-08-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | The catalytic role of the M2 metal ion in PP2C alpha
Sci Rep, 5, 2015
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4RAS
 | | Reductive dehalogenase structure suggests a mechanism for B12-dependent dehalogenation | | Descriptor: | CHLORIDE ION, COBALAMIN, IRON/SULFUR CLUSTER, ... | | Authors: | Quezada, C.P, Payne, K.A.P, Leys, D. | | Deposit date: | 2014-09-11 | | Release date: | 2014-10-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Reductive dehalogenase structure suggests a mechanism for B12-dependent dehalogenation.
Nature, 517, 2015
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2V98
 | | Structure of the complex of TcAChE with 1-(2-nitrophenyl)-2,2,2- trifluoroethyl-arsenocholine after a 9 seconds annealing to room temperature, during the first 5 seconds of which laser irradiation at 266nm took place | | Descriptor: | 1-(2-nitrophenyl)-2,2,2-trifluoroethyl]-arsenocholine, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, ... | | Authors: | Colletier, J.-P, Sanson, B, Royant, A, Specht, A, Nachon, F, Masson, P, Zaccai, G, Sussman, J.L, Goeldner, M, Silman, I, Bourgeois, D, Weik, M. | | Deposit date: | 2007-08-22 | | Release date: | 2007-11-20 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Use of a 'Caged' Analog to Study Traffic of Choline within Acetylcholinesterase by Kinetic Crystallography
Acta Crystallogr.,Sect.D, 63, 2007
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3K5K
 | | Discovery of a 2,4-Diamino-7-aminoalkoxy-quinazoline as a Potent Inhibitor of Histone Lysine Methyltransferase, G9a | | Descriptor: | 7-[3-(dimethylamino)propoxy]-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)quinazolin-4-amine, CHLORIDE ION, Histone-lysine N-methyltransferase, ... | | Authors: | Dong, A, Wasney, G.A, Liu, F, Chen, X, Allali-Hassani, A, Senisterra, G, Chau, I, Bountra, C, Weigelt, J, Edwards, A.M, Arrowsmith, C.H, Frye, S.V, Bochkarev, A, Brown, P.J, Jin, J, Vedadi, M, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-10-07 | | Release date: | 2009-11-10 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of a 2,4-diamino-7-aminoalkoxyquinazoline as a potent and selective inhibitor of histone lysine methyltransferase G9a.
J.Med.Chem., 52, 2009
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8GJY
 | | Structure of a cGAS-like receptor Sp-cGLR1 from S. pistillata | | Descriptor: | cGAS-like receptor 1 | | Authors: | Li, Y, Toyoda, H, Slavik, K.M, Morehouse, B.R, Kranzusch, P.J. | | Deposit date: | 2023-03-16 | | Release date: | 2023-07-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | cGLRs are a diverse family of pattern recognition receptors in innate immunity.
Cell, 186, 2023
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2HZN
 | | Abl kinase domain in complex with NVP-AFG210 | | Descriptor: | 1-[4-(PYRIDIN-4-YLOXY)PHENYL]-3-[3-(TRIFLUOROMETHYL)PHENYL]UREA, Proto-oncogene tyrosine-protein kinase ABL1 | | Authors: | Cowan-Jacob, S.W, Fendrich, G, Liebetanz, J, Fabbro, D, Manley, P. | | Deposit date: | 2006-08-09 | | Release date: | 2007-01-16 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural biology contributions to the discovery of drugs to treat chronic myelogenous leukaemia.
ACTA CRYSTALLOGR.,SECT.D, 63, 2007
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3P36
 | | Polo-like kinase I Polo-box domain in complex with DPPLHSpTA phosphopeptide from PBIP1 | | Descriptor: | GLYCEROL, PHOSPHATE ION, Serine/threonine-protein kinase PLK1, ... | | Authors: | Sledz, P, Stubbs, C.J, Hyvonen, M, Abell, C. | | Deposit date: | 2010-10-04 | | Release date: | 2011-04-27 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | From crystal packing to molecular recognition: prediction and discovery of a binding site on the surface of polo-like kinase 1
Angew.Chem.Int.Ed.Engl., 50, 2011
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1N1N
 | | Structure of Mispairing of the Deoxycytosine with Deoxyadenosine 5' to the 8,9-Dihydro-8-(N7-guanyl)-9-Hydroxy-Aflatoxin B1 Adduct | | Descriptor: | 5'-D(*AP*CP*AP*TP*CP*GP*AP*TP*CP*T)-3', 5'-D(*AP*GP*AP*TP*CP*AP*AP*TP*GP*T)-3', 8,9-DIHYDRO-9-HYDROXY-AFLATOXIN B1 | | Authors: | Stone, M.P, Giri, I. | | Deposit date: | 2002-10-18 | | Release date: | 2003-10-28 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Wobble dC.dA pairing 5' to the cationic guanine N7 8,9-dihydro-8-(N7-guanyl)-9-hydroxyaflatoxin B1 adduct: implications for nontargeted AFB1 mutagenesis.
Biochemistry, 42, 2003
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3PP4
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5PHG
 | | PanDDA analysis group deposition -- Crystal Structure of JMJD2D in complex with N09689a | | Descriptor: | 1,2-ETHANEDIOL, 1-(4-fluorophenyl)thiourea, Lysine-specific demethylase 4D, ... | | 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, Vollmar, M, Ng, J, Szykowska, A, Burgess-Brown, N, Brennan, P.E, Cox, O, Oppermann, U, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2017-02-07 | | Release date: | 2017-03-15 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.398 Å) | | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
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5J3U
 | | Co-crystal structure of the regulatory domain of Toxoplasma gondii PKA with cAMP | | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, GLYCEROL, Protein Kinase A | | Authors: | El Bakkouri, M, Walker, J.R, Tempel, W, Loppnau, P, Graslund, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Hui, R, Lin, L, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-03-31 | | Release date: | 2016-04-20 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Co-crystal structure of the regulatory domain of Toxoplasma gondii PKA with cAMP
To Be Published
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3K7D
 | | C-terminal (adenylylation) domain of E.coli Glutamine Synthetase Adenylyltransferase | | Descriptor: | Glutamate-ammonia-ligase adenylyltransferase, SULFATE ION | | Authors: | Xu, Y, Carr, P.D, Vasudevan, S.G, Ollis, D.L. | | Deposit date: | 2009-10-12 | | Release date: | 2009-12-15 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of the Adenylylation Domain of E. coli Glutamine Synthetase Adenylyl Transferase: Evidence for Gene Duplication and Evolution of a New Active Site.
J.Mol.Biol., 396, 2010
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5PHX
 | | PanDDA analysis group deposition -- Crystal Structure of JMJD2D after initial refinement with no ligand modelled (structure 10) | | Descriptor: | 1,2-ETHANEDIOL, Lysine-specific demethylase 4D, MAGNESIUM 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, Vollmar, M, Ng, J, Szykowska, A, Burgess-Brown, N, Brennan, P.E, Cox, O, Oppermann, U, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2017-02-07 | | Release date: | 2017-03-15 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
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4ENQ
 | | Structure of E530D variant E. coli KatE | | Descriptor: | CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE, Catalase HPII | | Authors: | Loewen, P.C, Jha, V. | | Deposit date: | 2012-04-13 | | Release date: | 2012-05-02 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Influence of main channel structure on H(2)O(2) access to the heme cavity of catalase KatE of Escherichia coli.
Arch.Biochem.Biophys., 526, 2012
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5PH7
 | | PanDDA analysis group deposition -- Crystal Structure of JMJD2D in complex with N09504a | | Descriptor: | 1,2-ETHANEDIOL, 1-methylindole-2,3-dione, Lysine-specific demethylase 4D, ... | | 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, Vollmar, M, Ng, J, Szykowska, A, Burgess-Brown, N, Brennan, P.E, Cox, O, Oppermann, U, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2017-02-07 | | Release date: | 2017-03-15 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.431 Å) | | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
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4N20
 | | Crystal structure of Protein Arginine Deiminase 2 (0 mM Ca2+) | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, CALCIUM ION, ... | | Authors: | Slade, D.J, Zhang, X, Fang, P, Dreyton, C.J, Zhang, Y, Gross, M.L, Guo, M, Coonrod, S.A, Thompson, P.R. | | Deposit date: | 2013-10-04 | | Release date: | 2015-02-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.657 Å) | | Cite: | Protein arginine deiminase 2 binds calcium in an ordered fashion: implications for inhibitor design.
Acs Chem.Biol., 10, 2015
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5PIB
 | | PanDDA analysis group deposition -- Crystal Structure of JMJD2D after initial refinement with no ligand modelled (structure 24) | | Descriptor: | 1,2-ETHANEDIOL, Lysine-specific demethylase 4D, MAGNESIUM 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, Vollmar, M, Ng, J, Szykowska, A, Burgess-Brown, N, Brennan, P.E, Cox, O, Oppermann, U, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2017-02-07 | | Release date: | 2017-03-15 | | 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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5PHD
 | | PanDDA analysis group deposition -- Crystal Structure of JMJD2D in complex with N09419a | | Descriptor: | 1,2-ETHANEDIOL, 4-NITROCATECHOL, Lysine-specific demethylase 4D, ... | | 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, Vollmar, M, Ng, J, Szykowska, A, Burgess-Brown, N, Brennan, P.E, Cox, O, Oppermann, U, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2017-02-07 | | Release date: | 2017-03-15 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.359 Å) | | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
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5PHZ
 | | PanDDA analysis group deposition -- Crystal Structure of JMJD2D after initial refinement with no ligand modelled (structure 12) | | Descriptor: | 1,2-ETHANEDIOL, Lysine-specific demethylase 4D, MAGNESIUM 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, Vollmar, M, Ng, J, Szykowska, A, Burgess-Brown, N, Brennan, P.E, Cox, O, Oppermann, U, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2017-02-07 | | Release date: | 2017-03-15 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
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5PIS
 | | PanDDA analysis group deposition -- Crystal Structure of JMJD2D after initial refinement with no ligand modelled (structure 41) | | Descriptor: | 1,2-ETHANEDIOL, Lysine-specific demethylase 4D, MAGNESIUM 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, Vollmar, M, Ng, J, Szykowska, A, Burgess-Brown, N, Brennan, P.E, Cox, O, Oppermann, U, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2017-02-07 | | Release date: | 2017-03-15 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
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5PIF
 | | PanDDA analysis group deposition -- Crystal Structure of JMJD2D after initial refinement with no ligand modelled (structure 28) | | Descriptor: | 1,2-ETHANEDIOL, Lysine-specific demethylase 4D, MAGNESIUM 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, Vollmar, M, Ng, J, Szykowska, A, Burgess-Brown, N, Brennan, P.E, Cox, O, Oppermann, U, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2017-02-07 | | Release date: | 2017-03-15 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
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