7FS8
 
 | | Structure of liver pyruvate kinase in complex with allosteric modulator 21 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 4-[4-(3-aminobenzene-1-sulfonyl)piperazine-1-sulfonyl]benzene-1,2-diol, MAGNESIUM ION, ... | | Authors: | Lulla, A, Nilsson, O, Brear, P, Nain-Perez, A, Grotli, M, Hyvonen, M. | | Deposit date: | 2022-12-18 | | Release date: | 2023-04-12 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.098 Å) | | Cite: | Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators.
Eur.J.Med.Chem., 250, 2023
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1QFM
 | | PROLYL OLIGOPEPTIDASE FROM PORCINE MUSCLE | | Descriptor: | 1-HYDROXY-1-THIO-GLYCEROL, GLYCEROL, MONOTHIOGLYCEROL, ... | | Authors: | Fulop, V. | | Deposit date: | 1999-04-12 | | Release date: | 1999-05-13 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Prolyl oligopeptidase: an unusual beta-propeller domain regulates proteolysis.
Cell(Cambridge,Mass.), 94, 1998
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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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2O0E
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4CLU
 | | Crystal structure of human soluble Adenylyl Cyclase with pyrophosphate | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, ADENYLATE CYCLASE TYPE 10, ... | | Authors: | Kleinboelting, S, Weyand, M, Steegborn, C. | | Deposit date: | 2014-01-15 | | Release date: | 2014-03-05 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structures of Human Soluble Adenylyl Cyclase Reveal Mechanisms of Catalysis and of its Activation Through Bicarbonate.
Proc.Natl.Acad.Sci.USA, 111, 2014
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3QT3
 | | Analysis of a New Family of Widely Distributed Metal-independent alpha-Mannosidases Provides Unique Insight into the Processing of N-linked Glycans, Clostridium perfringens CPE0426 apo-structure | | Descriptor: | 1,2-ETHANEDIOL, Putative uncharacterized protein CPE0426 | | Authors: | Gregg, K.J, Zandberg, W.F, Hehemann, J.-H, Whitworth, G.E, Deng, L.E, Vocadlo, D.J, Boraston, A.B. | | Deposit date: | 2011-02-22 | | Release date: | 2011-03-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Analysis of a New Family of Widely Distributed Metal-independent {alpha}-Mannosidases Provides Unique Insight into the Processing of N-Linked Glycans.
J.Biol.Chem., 286, 2011
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3UWB
 | | Crystal structure of a probable peptide deformylase from strucynechococcus phage S-SSM7 in complex with actinonin | | Descriptor: | 1,2-ETHANEDIOL, ACTINONIN, CHLORIDE ION, ... | | Authors: | Lorimer, D, Abendroth, J, Edwards, T.E, Burgin, A, Segall, A, Rohwer, F. | | Deposit date: | 2011-12-01 | | Release date: | 2013-01-09 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure and function of a cyanophage-encoded peptide deformylase.
ISME J, 7, 2013
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4HO6
 | | Crystal structure of glucose 1-phosphate thymidylyltransferase from Aneurinibacillus thermoaerophilus complexed with UDP-glucose and UTP | | Descriptor: | Glucose-1-phosphate thymidylyltransferase, SULFATE ION, URIDINE 5'-TRIPHOSPHATE, ... | | Authors: | Chen, T.J, Chien, W.T, Lin, C.C, Wang, W.C. | | Deposit date: | 2012-10-22 | | Release date: | 2013-10-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Crystal structure of glucose 1-phosphate thymidylyltransferase from Aneurinibacillus thermoaerophilus complexed with UDP-glucose and UTP
TO BE PUBLISHED
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4HOC
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4CVA
 | | MPS1 kinase with 3-aminopyridin-2-one inhibitors | | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, DUAL SPECIFICITY PROTEIN KINASE TTK, ... | | Authors: | Fearon, D, Bavetsias, V, Bayliss, R, Schmitt, J, Westwood, I.M, vanMontfort, R.L.M, Jones, K. | | Deposit date: | 2014-03-24 | | Release date: | 2015-04-08 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Protein Kinase Selectivity of a 3-Aminopyridin-2- One Based Fragment Library, Identification of 3-Amino-5-(Pyridin-4-Yl)Pyridin-2(1H)-One as a Novel Scaffold for Mps1 Inhibition
To be Published
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4HRO
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3UHO
 | | Crystal Structure of Glutamate Racemase from Campylobacter jejuni subsp. jejuni | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Maltseva, N, Mulligan, R, Kwon, K, Kim, Y, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2011-11-03 | | Release date: | 2012-05-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal Structure of Glutamate Racemase
from Campylobacter jejuni subsp. jejuni
To be Published
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1ALU
 | | HUMAN INTERLEUKIN-6 | | Descriptor: | INTERLEUKIN-6, L(+)-TARTARIC ACID, SULFATE ION | | Authors: | Somers, W.S, Stahl, M, Seehra, J.S. | | Deposit date: | 1997-06-03 | | Release date: | 1998-06-03 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 1.9 A crystal structure of interleukin 6: implications for a novel mode of receptor dimerization and signaling.
EMBO J., 16, 1997
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7G20
 | | Crystal Structure of human FABP4 in complex with 1-[(4-methoxyphenyl)methyl]-5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione, i.e. SMILES [C@]1(C(=O)N(Cc2ccc(cc2)OC)C(=O)NC1=O)(CC=C)C(C)C with IC50=1.1 microM | | Descriptor: | (5S)-1-[(4-methoxyphenyl)methyl]-5-(propan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione, 1,2-ETHANEDIOL, FORMIC ACID, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Schnider, O, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
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5Z2R
 | | ThDP-Mn2+ complex of R395K variant of EcMenD soaked with 2-ketoglutarate for 5 min | | Descriptor: | (4S)-4-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3lambda~5~-thiazol-2-yl}-4-hydroxybutanoic acid, 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase, FORMIC ACID, ... | | Authors: | Qin, M.M, Guo, Z.H. | | Deposit date: | 2018-01-03 | | Release date: | 2018-11-28 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Two active site arginines are critical determinants of substrate binding and catalysis in MenD: a thiamine-dependent enzyme in menaquinone biosynthesis.
Biochem. J., 475, 2018
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1Z8C
 | | Crystal structure of the complex of mutant HIV-1 protease (l63P, A71V, V82T, I84V) with a hydroxyethylamine peptidomimetic inhibitor BOC-PHE-PSI[R-CH(OH)CH2NH]-PHE-GLU-PHE-NH2 | | Descriptor: | N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide, PROTEASE RETROPEPSIN, SULFATE ION | | Authors: | Duskova, J, Skalova, T, Dohnalek, J, Petrokova, H, Hasek, J. | | Deposit date: | 2005-03-30 | | Release date: | 2006-03-21 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Mutational Study of Pseudopeptide Inhibitor Binding to HIV-1 Protease; Analysis of Four X-ray Structures
To be Published
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1LBK
 | | Crystal structure of a recombinant glutathione transferase, created by replacing the last seven residues of each subunit of the human class pi isoenzyme with the additional C-terminal helix of human class alpha isoenzyme | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLUTATHIONE, Glutathione S-transferase class pi chimaera (CODA), ... | | Authors: | Kong, G.K.W, Micaloni, C, Mazzetti, A.P, Nuccetelli, M, Antonini, G, Stella, L, McKinstry, W.J, Polekhina, G, Rossjohn, J, Federici, G, Ricci, G, Parker, M.W, Lo Bello, M. | | Deposit date: | 2002-04-04 | | Release date: | 2002-04-17 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Engineering a new C-terminal tail in the H-site of human glutathione transferase P1-1: structural and functional consequences.
J.Mol.Biol., 325, 2003
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1P6D
 | | STRUCTURE OF THE D55N MUTANT OF PHOSPHOLIPASE C FROM BACILLUS CEREUS IN COMPLEX WITH (3S)-3,4,DI-N-HEXANOYLOXYBUTYL-1-PHOSPHOCHOLINE | | Descriptor: | (3S)-3,4-DI-N-HEXANOYLOXYBUTYL-1-PHOSPHOCHOLINE, PHOSPHOLIPASE C, ZINC ION | | Authors: | Antikainen, N.M, Monzingo, A.F, Franklin, C.L, Robertus, J.D, Martin, S.F. | | Deposit date: | 2003-04-29 | | Release date: | 2003-09-30 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Using X-ray crystallography of the Asp55Asn mutant of the phosphatidylcholine-preferring phospholipase C from Bacillus cereus to support the mechanistic role of Asp55 as the general base.
Arch.Biochem.Biophys., 417, 2003
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4HTX
 | | Crystal structure of PDE2 catalytic domain in complex with BAY60-7550 | | Descriptor: | 2-(3,4-dimethoxybenzyl)-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methylimidazo[5,1-f][1,2,4]triazin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Zhu, J, Huang, Q. | | Deposit date: | 2012-11-02 | | Release date: | 2013-08-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | X-ray Crystal Structure of Phosphodiesterase 2 in Complex with a Highly Selective, Nanomolar Inhibitor Reveals a Binding-Induced Pocket Important for Selectivity.
J.Am.Chem.Soc., 135, 2013
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4HYV
 | | Pyruvate kinase (PYK) from Trypanosoma brucei in the presence of Magnesium, PEP and F26BP | | Descriptor: | 2,6-di-O-phosphono-beta-D-fructofuranose, CHLORIDE ION, GLYCEROL, ... | | Authors: | Zhong, W, Morgan, H.P, McNae, I.W, Michels, P.A.M, Fothergill-Gilmore, L.A, Walkinshaw, M.D. | | Deposit date: | 2012-11-14 | | Release date: | 2013-09-11 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | `In crystallo' substrate binding triggers major domain movements and reveals magnesium as a co-activator of Trypanosoma brucei pyruvate kinase.
Acta Crystallogr.,Sect.D, 69, 2013
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4CWA
 | | Structure of Plasmodium Falciparum Spermidine Synthase in Complex with 1H-Benzimidazole-2-pentanamine | | Descriptor: | 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, 5-(1H-benzimidazol-2-yl)pentan-1-amine, SPERMIDINE SYNTHASE | | Authors: | Sprenger, J, Halander, J.C, Svensson, B, Al-Karadaghi, S, Persson, L. | | Deposit date: | 2014-04-01 | | Release date: | 2014-10-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Three-Dimensional Structures of Plasmodium Falciparum Spermidine Synthase with Bound Inhibitors Suggest New Strategies for Drug Design.
Acta Crystallogr.,Sect.D, 71, 2015
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3WKF
 | | Crystal structure of cellobiose 2-epimerase | | Descriptor: | CHLORIDE ION, Cellobiose 2-epimerase, PHOSPHATE ION | | Authors: | Fujiwara, T, Saburi, W, Tanaka, I, Yao, M. | | Deposit date: | 2013-10-21 | | Release date: | 2013-12-25 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.743 Å) | | Cite: | Structural Insights into the Epimerization of beta-1,4-Linked Oligosaccharides Catalyzed by Cellobiose 2-Epimerase, the Sole Enzyme Epimerizing Non-anomeric Hydroxyl Groups of Unmodified Sugars
J.Biol.Chem., 289, 2014
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5EJ4
 | | EcMenD-ThDP-Mn2+ complex soaked with 2-ketoglutarate for 15 min | | Descriptor: | (4S)-4-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3lambda~5~-thiazol-2-yl}-4-hydroxybutanoic acid, 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase, FORMIC ACID, ... | | Authors: | Song, H.G, Dong, C, Chen, Y.Z, Sun, Y.R, Guo, Z.H. | | Deposit date: | 2015-11-01 | | Release date: | 2016-06-01 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.773 Å) | | Cite: | A Thiamine-Dependent Enzyme Utilizes an Active Tetrahedral Intermediate in Vitamin K Biosynthesis
J.Am.Chem.Soc., 138, 2016
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4PLB
 | | Crystal Structure of S.A. gyrase-AM8191 complex | | Descriptor: | 6-[({(1r,4S)-1-[(1S)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]oct-4-yl}amino)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one, Chimera protein of DNA gyrase subunits B and A, DNA (5'-D(P*AP*GP*CP*CP*GP*TP*AP*GP*GP*GP*CP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3'), ... | | Authors: | Lu, J, Patel, S, Soisson, S. | | Deposit date: | 2014-05-16 | | Release date: | 2014-06-18 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Oxabicyclooctane-linked novel bacterial topoisomerase inhibitors as broad spectrum antibacterial agents.
Acs Med.Chem.Lett., 5, 2014
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1G4R
 | | CRYSTAL STRUCTURE OF BOVINE BETA-ARRESTIN 1 | | Descriptor: | BETA-ARRESTIN 1 | | Authors: | Schubert, C, Han, M. | | Deposit date: | 2000-10-27 | | Release date: | 2001-10-03 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of beta-arrestin at 1.9 A: possible mechanism of receptor binding and membrane Translocation.
Structure, 9, 2001
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