4JPG
 
 | | 2-((1H-benzo[d]imidazol-1-yl)methyl)-4H-pyrido[1,2-a]pyrimidin-4-ones as Novel PKM2 Activators | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 2-(1H-benzimidazol-1-ylmethyl)-4H-pyrido[1,2-a]pyrimidin-4-one, Pyruvate kinase isozymes M1/M2 | | Authors: | Greasley, S.E, Hickey, M, Phonephaly, H, Cronin, C. | | Deposit date: | 2013-03-19 | | Release date: | 2013-05-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Discovery of 2-((1H-benzo[d]imidazol-1-yl)methyl)-4H-pyrido[1,2-a]pyrimidin-4-ones as novel PKM2 activators.
Bioorg.Med.Chem.Lett., 23, 2013
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1KIF
 | | D-AMINO ACID OXIDASE FROM PIG KIDNEY | | Descriptor: | BENZOIC ACID, D-AMINO ACID OXIDASE, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Todone, F, Mattevi, A. | | Deposit date: | 1996-01-19 | | Release date: | 1996-07-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structure of D-amino acid oxidase: a case of active site mirror-image convergent evolution with flavocytochrome b2.
Proc.Natl.Acad.Sci.USA, 93, 1996
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3BEA
 | | cFMS tyrosine kinase (tie2 KID) in complex with a pyrimidinopyridone inhibitor | | Descriptor: | 8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl}amino)-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide, Macrophage colony-stimulating factor 1 receptor, SULFATE ION | | Authors: | Schubert, C. | | Deposit date: | 2007-11-16 | | Release date: | 2008-07-15 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Design and synthesis of a pyrido[2,3-d]pyrimidin-5-one class of anti-inflammatory FMS inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
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4JMX
 | | Structure of LD transpeptidase LdtMt1 in complex with imipenem | | Descriptor: | (5R)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-[(2-{[(E)-iminomethyl]amino}ethyl)sulfanyl]-4,5-dihydro-1H-pyrrole-2-carboxylic acid, Probable L,D-transpeptidase LdtA | | Authors: | Correale, S, Ruggiero, A, Capparelli, R, Pedone, E, Berisio, R. | | Deposit date: | 2013-03-14 | | Release date: | 2013-10-23 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Structures of free and inhibited forms of the L,D-transpeptidase LdtMt1 from Mycobacterium tuberculosis.
Acta Crystallogr.,Sect.D, 69, 2013
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1FMS
 | | Structure of complex between cyclohexyl-bis-furamidine and d(CGCGAATTCGCG) | | Descriptor: | 2,5-BIS{[4-(N-CYCLOHEXYLDIAMINOMETHYL)PHENYL]}FURAN, 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', MAGNESIUM ION | | Authors: | Simpson, I.J, Lee, M, Kumar, A, Boykin, D.W, Neidle, S. | | Deposit date: | 2000-08-18 | | Release date: | 2000-09-11 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | DNA minor groove interactions and the biological activity of 2,5-bis-[4-(N-alkylamidino)phenyl] furans
Bioorg.Med.Chem.Lett., 10, 2000
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1TR7
 | | FimH adhesin receptor binding domain from uropathogenic E. coli | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CACODYLATE ION, FimH protein, ... | | Authors: | Bouckaert, J, Berglund, J, Schembri, M, De Genst, E, Cools, L, Wuhrer, M, Hung, C.S, Pinkner, J, Slattegard, R, Zavialov, A, Choudhury, D, Langermann, S, Hultgren, S.J, Wyns, L, Klemm, P, Oscarson, S, Knight, S.D, De Greve, H. | | Deposit date: | 2004-06-21 | | Release date: | 2005-05-03 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Receptor binding studies disclose a novel class of high-affinity inhibitors of the Escherichia coli FimH adhesin
Mol.Microbiol., 55, 2005
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1OJ4
 | | Ternary complex of 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase | | Descriptor: | 4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL, 4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL KINASE, CHLORIDE ION, ... | | Authors: | Miallau, L, Alphey, M.S, Hunter, W.N. | | Deposit date: | 2003-06-30 | | Release date: | 2003-07-31 | | Last modified: | 2019-10-16 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Biosynthesis of Isoprenoids: Crystal Structure of 4-Diphosphocytidyl-2C-Methyl-D-Erythritol Kinase
Proc.Natl.Acad.Sci.USA, 100, 2003
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1M03
 | | Mutant Streptomyces plicatus beta-hexosaminidase (D313A) in complex with product (GlcNAc) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-N-acetylhexosaminidase, CHLORIDE ION, ... | | Authors: | Williams, S.J, Mark, B.L, Vocadlo, D.J, James, M.N.G, Withers, S.G. | | Deposit date: | 2002-06-11 | | Release date: | 2002-12-11 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Aspartate 313 in the Streptomyces plicatus hexosaminidase plays a critical
role in substrate-assisted catalysis by orienting the 2-acetamido group
and stabilizing the transition state.
J.Biol.Chem., 277, 2002
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1VS2
 | | Interactions of quinoxaline antibiotic and DNA: the molecular structure of a TRIOSTIN A-D(GCGTACGC) complex | | Descriptor: | 2-CARBOXYQUINOXALINE, 5'-D(*GP*CP*GP*TP*AP*CP*GP*C)-3', TRIOSTIN A | | Authors: | Wang, A.H.-J, Ughetto, G, Quigley, G.J, Rich, A. | | Deposit date: | 1986-10-21 | | Release date: | 2006-06-27 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Interactions of Quinoxaline Antibiotic and DNA: The Molecular Structure of a Triostin A-D(Gcgtacgc) Complex.
J.Biomol.Struct.Dyn., 4, 1986
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4MOF
 | | Pyranose 2-oxidase H450G mutant with 2-fluorinated glucose | | Descriptor: | 2-deoxy-2-fluoro-alpha-D-glucopyranose, DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, Pyranose 2-oxidase | | Authors: | Tan, T.C, Spadiut, O, Gandini, R, Haltrich, D, Divne, C. | | Deposit date: | 2013-09-12 | | Release date: | 2014-02-05 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural Basis for Binding of Fluorinated Glucose and Galactose to Trametes multicolor Pyranose 2-Oxidase Variants with Improved Galactose Conversion.
Plos One, 9, 2014
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4MOI
 | | Pyranose 2-oxidase H450G/V546C double mutant with 3-fluorinated glucose | | Descriptor: | 3-deoxy-3-fluoro-beta-D-glucopyranose, DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, Pyranose 2-oxidase | | Authors: | Tan, T.C, Spadiut, O, Gandini, R, Haltrich, D, Divne, C. | | Deposit date: | 2013-09-12 | | Release date: | 2014-02-05 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Basis for Binding of Fluorinated Glucose and Galactose to Trametes multicolor Pyranose 2-Oxidase Variants with Improved Galactose Conversion.
Plos One, 9, 2014
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4BNY
 | | Crystal structure of 3-oxoacyl-(acyl-carrier-protein) reductase (FabG) from Pseudomonas aeruginosa in complex with 4-(2-phenylthieno(3,2-d) pyrimidin-4-yl)morpholine at 1.8A resolution | | Descriptor: | 3-OXOACYL-[ACYL-CARRIER-PROTEIN] REDUCTASE FABG, 4-(2-phenylthieno[3,2-d]pyrimidin-4-yl)morpholine | | Authors: | Cukier, C.D, Schnell, R, Lindqvist, Y, Schneider, G. | | Deposit date: | 2013-05-17 | | Release date: | 2013-09-18 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of an Allosteric Inhibitor Binding Site in 3-Oxo-Acyl-Acp Reductase from Pseudomonas Aeruginosa
Acs Chem.Biol., 8, 2013
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2WI5
 | | Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone | | Descriptor: | 3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Brough, P.A, Barril, X, Borgognoni, J, Chene, P, Davies, N.G.M, Davis, B, Drysdale, M.J, Dymock, B, Eccles, S.A, Garcia-Echeverria, C, Fromont, C, Hayes, A, Hubbard, R.E, Jordan, A.M, Rugaard-Jensen, M, Massey, A, Merret, A, Padfield, A, Parsons, R, Radimerski, T, Raynaud, F.I, Robertson, A, Roughley, S.D, Schoepfer, J, Simmonite, H, Surgenor, A, Valenti, M, Walls, S, Webb, P, Wood, M, Workman, P, Wright, L.M. | | Deposit date: | 2009-05-08 | | Release date: | 2009-07-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 52, 2009
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2WI4
 | | Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone | | Descriptor: | 4-(2,4-dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-amine, HEAT SHOCK PROTEIN, HSP 90-ALPHA | | Authors: | Brough, P.A, Barril, X, Borgognoni, J, Chene, P, Davies, N.G.M, Davis, B, Drysdale, M.J, Dymock, B, Eccles, S.A, Garcia-Echeverria, C, Fromont, C, Hayes, A, Hubbard, R.E, Jordan, A.M, Rugaard-Jensen, M, Massey, A, Merret, A, Padfield, A, Parsons, R, Radimerski, T, Raynaud, F.I, Robertson, A, Roughley, S.D, Schoepfer, J, Simmonite, H, Surgenor, A, Valenti, M, Walls, S, Webb, P, Wood, M, Workman, P, Wright, L.M. | | Deposit date: | 2009-05-08 | | Release date: | 2009-07-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 52, 2009
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1R9V
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1D83
 | | STRUCTURE REFINEMENT OF THE CHROMOMYCIN DIMER/DNA OLIGOMER COMPLEX IN SOLUTION | | Descriptor: | (1S)-5-deoxy-1-O-methyl-1-C-[(2R,3S)-3,5,7,10-tetrahydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-D-xylulose, 2,6-dideoxy-4-O-methyl-alpha-D-galactopyranose-(1-3)-(2R,3R,6R)-6-hydroxy-2-methyltetrahydro-2H-pyran-3-yl acetate, 3-C-methyl-4-O-acetyl-alpha-L-Olivopyranose-(1-3)-(2R,5S,6R)-6-methyltetrahydro-2H-pyran-2,5-diol-(1-3)-(2R,5S,6R)-6-methyltetrahydro-2H-pyran-2,5-diol, ... | | Authors: | Gao, X, Mirau, P, Patel, D.J. | | Deposit date: | 1992-07-22 | | Release date: | 1993-07-15 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Structure refinement of the chromomycin dimer-DNA oligomer complex in solution.
J.Mol.Biol., 223, 1992
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4MQ1
 | | The crystal structure of DYRK1a with a bound pyrido[2,3-d]pyrimidine inhibitor | | Descriptor: | Dual specificity tyrosine-phosphorylation-regulated kinase 1A, N-(5-{[(1R)-3-amino-1-(3-chlorophenyl)propyl]carbamoyl}-2-chlorophenyl)-2-methoxy-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide, PENTAETHYLENE GLYCOL, ... | | Authors: | Lukacs, C.M, Janson, C.A, Garvie, C, Liang, L. | | Deposit date: | 2013-09-15 | | Release date: | 2013-12-11 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Pyrido[2,3-d]pyrimidines: Discovery and preliminary SAR of a novel series of DYRK1B and DYRK1A inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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1KEW
 | | The crystal structure of dTDP-D-glucose 4,6-dehydratase (RmlB) from Salmonella enterica serovar Typhimurium with thymidine diphosphate bound | | Descriptor: | GLYCEROL, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, THYMIDINE-5'-DIPHOSPHATE, ... | | Authors: | Allard, S.T.M, Beis, K, Giraud, M.-F, Hegeman, A.D, Gross, J.W, Whitfield, C, Graninger, M, Messner, P, Allen, A.G, Naismith, J.H. | | Deposit date: | 2001-11-17 | | Release date: | 2002-01-25 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Toward a structural understanding of the dehydratase mechanism.
Structure, 10, 2002
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1ZM1
 | | Crystal structures of complex F. succinogenes 1,3-1,4-beta-D-glucanase and beta-1,3-1,4-cellotriose | | Descriptor: | Beta-glucanase, CALCIUM ION, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-3)-beta-D-glucopyranose | | Authors: | Tsai, L.C, Shyur, L.F, Cheng, Y.S, Lee, S.H. | | Deposit date: | 2005-05-10 | | Release date: | 2006-05-10 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of truncated Fibrobacter succinogenes 1,3-1,4-beta-D-glucanase in complex with beta-1,3-1,4-cellotriose
J.Mol.Biol., 354, 2005
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1PX4
 | | E. COLI (LACZ) BETA-GALACTOSIDASE (G794A) WITH IPTG BOUND | | Descriptor: | 1-methylethyl 1-thio-beta-D-galactopyranoside, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | | Authors: | Juers, D.H, Hakda, S, Matthews, B.W, Huber, R.E. | | Deposit date: | 2003-07-02 | | Release date: | 2004-06-15 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural Basis for the Altered Activity of Gly794 Variants of Escherichia coli Beta-Galactosidase
Biochemistry, 42, 2003
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1LK7
 | | Structure of D-Ribose-5-Phosphate Isomerase from in complex with phospho-erythronic acid | | Descriptor: | CHLORIDE ION, D-4-PHOSPHOERYTHRONIC ACID, D-Ribose-5-Phosphate Isomerase, ... | | Authors: | Ishikawa, K, Matsui, I, Payan, F, Cambillau, C, Ishida, H, Kawarabayasi, Y, Kikuchi, H, Roussel, A. | | Deposit date: | 2002-04-24 | | Release date: | 2002-07-03 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A Hyperthermostable D-Ribose-5-Phosphate Isomerase from Pyrococcus horikoshii Characterization and Three-Dimensional Structure
STRUCTURE, 10, 2002
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1CJP
 | | CONCANAVALIN A COMPLEX WITH 4'-METHYLUMBELLIFERYL-ALPHA-D-GLUCOPYRANOSIDE | | Descriptor: | 4-METHYLUMBELLIFERYL-ALPHA-D-GLUCOSE, CALCIUM ION, CONCANAVALIN A, ... | | Authors: | Hamodrakas, S.J, Kanellopoulos, P.N, Tucker, P.A. | | Deposit date: | 1996-10-03 | | Release date: | 1997-10-15 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | The crystal structure of the complex of concanavalin A with 4'-methylumbelliferyl-alpha-D-glucopyranoside.
J.Struct.Biol., 118, 1997
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1WBF
 | | WINGED BEAN LECTIN, SACCHARIDE FREE FORM | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, MANGANESE (II) ION, ... | | Authors: | Manoj, N, Srinivas, V.R, Suguna, K. | | Deposit date: | 1998-12-16 | | Release date: | 1999-12-22 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure of basic winged-bean lectin and a comparison with its saccharide-bound form.
Acta Crystallogr.,Sect.D, 55, 1999
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1JG9
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1UYX
 | | Carbohydrate binding module (CBM6cm-2) from Cellvibrio mixtus lichenase 5A in complex with cellobiose | | Descriptor: | CALCIUM ION, CELLULASE B, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose | | Authors: | Czjzek, M, Pires, V.M.R, Henshaw, J, Prates, J.A.M, Bolam, D, Henrissat, B, Gilbert, H.J. | | Deposit date: | 2004-03-03 | | Release date: | 2004-03-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | The Crystal Structure of the Family 6 Carbohydrate Binding Module from Cellvibrio Mixtus Endoglucanase 5A in Complex with Oligosaccharides Reveals Two Distinct Binding Sites with Different Ligand Specificities
J.Biol.Chem., 279, 2004
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