4QSU
 
 | | Structure of the bromodomain of human ATPase family AAA domain-containing protein 2 (ATAD2) in complex with thymine | | Descriptor: | 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, SULFATE ION, ... | | Authors: | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-07-06 | | Release date: | 2014-07-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-based approaches towards identification of fragments for the low-druggability ATAD2 bromodomain
MedChemComm, 5, 2014
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3EBX
 | | REFINEMENT AT 1.4 ANGSTROMS RESOLUTION OF A MODEL OF ERABUTOXIN B. TREATMENT OF ORDERED SOLVENT AND DISCRETE DISORDER | | Descriptor: | ERABUTOXIN B, SULFATE ION | | Authors: | Smith, J.L, Corfield, P.W.R, Hendrickson, W.A, Low, B.W. | | Deposit date: | 1988-01-15 | | Release date: | 1988-04-16 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Refinement at 1.4 A resolution of a model of erabutoxin b: treatment of ordered solvent and discrete disorder.
Acta Crystallogr.,Sect.A, 44, 1988
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3HOF
 | | Structure of macrophage migration inhibitory factor (MIF) with caffeic acid at 1.9A resolution | | Descriptor: | CAFFEIC ACID, Macrophage migration inhibitory factor | | Authors: | Crawley, L, Barker, J, Cheng, R.K.Y, Wood, M, Felicetti, B. | | Deposit date: | 2009-06-02 | | Release date: | 2009-06-16 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure of macrophage migration inhibitory factor (MIF) with caffeic acid at 1.9A resolution
To be Published
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2X63
 | | Crystal structure of the sialyltransferase CST-II N51A in complex with CMP | | Descriptor: | 1,2-ETHANEDIOL, ALPHA-2,3-/2,8-SIALYLTRANSFERASE, CYTIDINE-5'-MONOPHOSPHATE | | Authors: | Lee, H.J, Lairson, L.L, Rich, J.R, Wakarchuk, W.W, Withers, S.G, Strynadka, N.C.J. | | Deposit date: | 2010-02-14 | | Release date: | 2011-02-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural and Kinetic Analysis of Substrate Binding to the Sialyltransferase Cst-II from Campylobacter Jejuni.
J.Biol.Chem., 286, 2011
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2VB8
 | | beta-ketoacyl-ACP synthase I (KAS) from E. coli with bound inhibitor thiolactomycin | | Descriptor: | 3-OXOACYL-[ACYL-CARRIER-PROTEIN] SYNTHASE 1, CHLORIDE ION, THIOLACTOMYCIN | | Authors: | Pappenberger, G, Schulz-Gasch, T, Bailly, J, Hennig, M. | | Deposit date: | 2007-09-06 | | Release date: | 2007-12-25 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Structure-Assisted Discovery of an Aminothiazole Derivative as a Lead Molecule for Inhibition of Bacterial Fatty-Acid Synthesis.
Acta Crystallogr.,Sect.D, 63, 2007
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6C2I
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1KZS
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3LOX
 | | HCV NS3-4a protease domain with a ketoamide inhibitor derivative of Boceprevir bound | | Descriptor: | (1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-6,6-dimethyl-3-{3-methyl-N-[(1-methylcyclohexyl)c arbamoyl]-L-valyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide, BETA-MERCAPTOETHANOL, HCV NS3 Protease, ... | | Authors: | Prongay, A.J. | | Deposit date: | 2010-02-04 | | Release date: | 2011-02-23 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | The introduction of P4 substituted 1-methylcyclohexyl groups into Boceprevir: a change in direction in the search for a second generation HCV NS3 protease inhibitor.
Bioorg.Med.Chem.Lett., 20, 2010
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6HV7
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2UZC
 | | Structure of human PDLIM5 in complex with the C-terminal peptide of human alpha-actinin-1 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, PDZ AND LIM DOMAIN 5 | | Authors: | Bunkoczi, G, Elkins, J, Salah, E, Burgess-Brown, N, Papagrigoriou, E, Pike, A.C.W, Turnbull, A, Gileadi, O, von Delft, F, Arrowsmith, C.H, Edwards, A, Sundstrom, M, Weigelt, J, Doyle, D. | | Deposit date: | 2007-04-27 | | Release date: | 2007-05-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Unusual binding interactions in PDZ domain crystal structures help explain binding mechanisms.
Protein Sci., 19, 2010
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3EGQ
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4KZ5
 | | Crystal structure of AmpC beta-lactamase in complex with fragment 5 (N-{[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}glycine) | | Descriptor: | Beta-lactamase, N-{[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}glycine, 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 (1.35 Å) | | Cite: | Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
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2INR
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3TG3
 | | Crystal structure of the MAPK binding domain of MKP7 | | Descriptor: | 1,2-ETHANEDIOL, Dual specificity protein phosphatase 16 | | Authors: | Zhang, Y.Y, Liu, X, Wu, J.W, Wang, Z.X. | | Deposit date: | 2011-08-17 | | Release date: | 2012-03-14 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.675 Å) | | Cite: | A Distinct Interaction Mode Revealed by the Crystal Structure of the Kinase p38alpha with the MAPK Binding Domain of the Phosphatase MKP5.
Sci.Signal., 4, 2011
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3IXF
 | | Crystal Structure of Dehaloperoxidase B at 1.58 and Structural Characterization of the AB Dimer from Amphitrite ornata | | Descriptor: | Dehaloperoxidase B, OXYGEN MOLECULE, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | de Serrano, V.S, D'Antonio, J, Thompson, M.K, Franzen, S, Ghiladi, R.A. | | Deposit date: | 2009-09-03 | | Release date: | 2010-05-19 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Structure of dehaloperoxidase B at 1.58 A resolution and structural characterization of the AB dimer from Amphitrite ornata.
Acta Crystallogr.,Sect.D, 66, 2010
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4AY8
 | | SeMet-derivative of a methyltransferase from M. mazei | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 1-THIOETHANESULFONIC ACID, GLYCEROL, ... | | Authors: | Hoeppner, A, Thomas, F, Rueppel, A, Hensel, R, Blankenfeldt, W, Bayer, P, Faust, A. | | Deposit date: | 2012-06-18 | | Release date: | 2012-10-31 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure of the Corrinoid:Coenzyme M Methyltransferase Mtaa from Methanosarcina Mazei
Acta Crystallogr.,Sect.D, 68, 2012
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3EOE
 | | Crystal Structure of Pyruvate Kinase from toxoplasma gondii, 55.m00007 | | Descriptor: | GLYCEROL, Pyruvate kinase | | Authors: | Wernimont, A.K, Lew, J, Kozieradzki, I, Wasney, G, Hassani, A, Vedadi, M, Cossar, D, Schapiro, M, Bochkarev, A, Arrowsmith, C.H, Bountra, C, Weigelt, J, Edwards, A.M, Hui, R, Pizarro, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-09-26 | | Release date: | 2008-10-14 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | The crystal structure of Toxoplasma gondii pyruvate kinase 1.
Plos One, 5, 2010
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3IAK
 | | Crystal structure of human phosphodiesterase 4d (PDE4d) with papaverine. | | Descriptor: | 1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXYISOQUINOLINE, MAGNESIUM ION, ZINC ION, ... | | Authors: | Cheng, R.K.Y, Crawley, L, Barker, J, Wood, M, Felicetti, B, Whittaker, M. | | Deposit date: | 2009-07-14 | | Release date: | 2009-09-08 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structure of human phosphodiesterase 4d (PDE4d) with papaverine.
To be Published
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5JQT
 | | Crystal structure of human carbonic anhydrase II in complex with Benzoxaborole at pH 7.4 | | Descriptor: | 1,1-dihydroxy-1,3-dihydro-2,1-benzoxaborol-1-ium, 2,1-benzoxaborol-1(3H)-ol, 4-(HYDROXYMERCURY)BENZOIC ACID, ... | | Authors: | Alterio, V, Esposito, D, Di Fiore, A, De Simone, G. | | Deposit date: | 2016-05-05 | | Release date: | 2016-10-19 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Benzoxaborole as a new chemotype for carbonic anhydrase inhibition.
Chem.Commun.(Camb.), 52, 2016
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6BMR
 | | Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP244 | | Descriptor: | 4-[(2-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxyphenyl)[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Stams, T, Fodor, M. | | Deposit date: | 2017-11-15 | | Release date: | 2018-01-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.205 Å) | | Cite: | Dual Allosteric Inhibition of SHP2 Phosphatase.
ACS Chem. Biol., 13, 2018
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5ECR
 | | Crystal Structure of FIN219-FIP1 complex with JA, VAL and Mg | | Descriptor: | GLUTATHIONE, Glutathione S-transferase U20, Jasmonic acid-amido synthetase JAR1, ... | | Authors: | Chen, C.Y, Cheng, Y.S. | | Deposit date: | 2015-10-20 | | Release date: | 2016-11-02 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Structural basis of jasmonate-amido synthetase FIN219 in complex with glutathione S-transferase FIP1 during the JA signal regulation
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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3EHI
 | | Crystal Structure of Human Thymidyalte Synthase M190K with Loop 181-197 stabilized in the inactive conformation | | Descriptor: | 1,2-ETHANEDIOL, SULFATE ION, Thymidylate synthase | | Authors: | Lovelace, L.L, Gibson, L.M, Johnson, S.R, Berger, S.H, Lebioda, L. | | Deposit date: | 2008-09-12 | | Release date: | 2009-08-18 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Variants of human thymidylate synthase with loop 181-197 stabilized in the inactive conformation.
Protein Sci., 18, 2009
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4IZ0
 | | Crystal structure of HCV NS5B polymerase in complex with 2,4,5-trichloro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide | | Descriptor: | 2,4,5-trichloro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide, RNA-directed RNA polymerase | | Authors: | Coulombe, R. | | Deposit date: | 2013-01-29 | | Release date: | 2013-04-17 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Discovery of a novel series of non-nucleoside thumb pocket 2 HCV NS5B polymerase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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1KGZ
 | | Crystal Structure Analysis of the Anthranilate Phosphoribosyltransferase from Erwinia carotovora (current name, Pectobacterium carotovorum) | | Descriptor: | 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose, Anthranilate phosphoribosyltransferase, MANGANESE (II) ION, ... | | Authors: | Kim, C, Xuong, N.-H, Edwards, S, Madhusudan, Yee, M.-C, Spraggon, G, Mills, S.E. | | Deposit date: | 2001-11-28 | | Release date: | 2002-10-23 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The Crystal Structure of Anthranilate
Phosphoribosyltransferase from the
Enterobacterium Pectobacterium carotovorum
FEBS Lett., 523, 2002
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7D7S
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