6QF4
 
 | | X-Ray structure of human Serine/Threonine Kinase 17B (STK17B) aka DRAK2 in complex with ADP obtained by on-chip soaking | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Lieske, J, Cerv, M, Kreida, S, Barthelmess, M, Fischer, P, Pakendorf, T, Yefanov, O, Mariani, V, Seine, T, Ross, B.H, Crosas, E, Lorbeer, O, Burkhardt, A, Lane, T.J, Guenther, S, Bergtholdt, J, Schoen, S, Tornroth-Horsefield, S, Chapman, H.N, Meents, A. | | Deposit date: | 2019-01-09 | | Release date: | 2019-07-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.495 Å) | | Cite: | On-chip crystallization for serial crystallography experiments and on-chip ligand-binding studies.
Iucrj, 6, 2019
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6G58
 | | Structure of the alanine racemase from Staphylococcus aureus in complex with a pyridoxal 5' phosphate-derivative | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, (6-but-3-ynyl-4-methyl-5-oxidanyl-pyridin-3-yl)methyl dihydrogen phosphate, ... | | Authors: | Hoegl, A, Sieber, S.A, Schneider, S. | | Deposit date: | 2018-03-29 | | Release date: | 2018-05-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Mining the cellular inventory of pyridoxal phosphate-dependent enzymes with functionalized cofactor mimics.
Nat Chem, 10, 2018
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3RR7
 | | Binary Structure of the large fragment of Taq DNA polymerase bound to an abasic site | | Descriptor: | (5'-D(*AP*AP*AP*(3DR)P*GP*GP*CP*GP*CP*CP*GP*TP*GP*GP*TP*C)-3'), (5'-D(*GP*AP*CP*CP*AP*CP*GP*GP*CP*GP*CP*(DOC))-3'), DNA polymerase I, ... | | Authors: | Marx, A, Diederichs, K, Obeid, S. | | Deposit date: | 2011-04-29 | | Release date: | 2012-02-15 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Amino Acid templating mechanisms in selection of nucleotides opposite abasic sites by a family a DNA polymerase.
J.Biol.Chem., 287, 2012
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3EM2
 | | A bimolecular anti-parallel-stranded Oxytricha nova telomeric quadruplex in complex with a 3,6-disubstituted acridine BSU-6038 | | Descriptor: | 3,6-Bis[(3-morpholinopropionamido)] acridine, 5'-D(*DGP*DGP*DGP*DGP*DTP*DTP*DTP*DTP*DGP*DGP*DGP*DG)-3', POTASSIUM ION | | Authors: | Campbell, N.H, Parkinson, G, Neidle, S. | | Deposit date: | 2008-09-23 | | Release date: | 2008-10-14 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Selectivity in Ligand Recognition of G-Quadruplex Loops.
Biochemistry, 48, 2009
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1QHR
 | | NOVEL COVALENT ACTIVE SITE THROMBIN INHIBITORS | | Descriptor: | 6-(2-HYDROXY-CYCLOPENTYL)-7-OXO-HEPTANAMIDINE, ALPHA THROMBIN, HIRUGEN | | Authors: | Jhoti, H, Cleasby, A, Reid, S, Thomas, P, Wonacott, A. | | Deposit date: | 1999-05-26 | | Release date: | 2000-05-31 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structures of thrombin complexed to a novel series of synthetic inhibitors containing a 5,5-trans-lactone template.
Biochemistry, 38, 1999
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335D
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311D
 | | THE ROLE OF HYDROGEN BONDING IN MINOR-GROOVE DRUG-DNA RECOGNITION. STRUCTURE OF A BIS-AMIDINIUM DERIVATIVE OF HOECHST 33258 COMPLEXED TO THE DODECANUCLEOTIDE D(CGCGAATTCGCG)2 | | Descriptor: | 5-AMIDINO-2-[2-(4-AMIDINOPHENYL)-5-BENZIMIDAZOLYL]BENZIMIDAZOLE, DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3') | | Authors: | Clark, G.R, Boykin, D.W, Czarny, A, Neidle, S. | | Deposit date: | 1997-02-04 | | Release date: | 1997-02-11 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure of a bis-amidinium derivative of hoechst 33258 complexed to dodecanucleotide d(CGCGAATTCGCG)2: the role of hydrogen bonding in minor groove drug-DNA recognition.
Nucleic Acids Res., 25, 1997
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3RR8
 | | Ternary Structure of the large fragment of Taq DNA polymerase bound to an abasic site and a ddGTP | | Descriptor: | (5'-D(*AP*AP*AP*(3DR)P*CP*GP*CP*GP*CP*CP*GP*TP*GP*GP*TP*C)-3'), (5'-D(*GP*AP*CP*CP*AP*CP*GP*GP*CP*GP*CP*(DDG))-3'), 2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Marx, A, Diederichs, K, Obeid, S. | | Deposit date: | 2011-04-29 | | Release date: | 2012-02-15 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Amino Acid templating mechanisms in selection of nucleotides opposite abasic sites by a family a DNA polymerase.
J.Biol.Chem., 287, 2012
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3EQW
 | | A bimolecular anti-parallel-stranded Oxytricha nova telomeric quadruplex in complex with a 3,6-disubstituted acridine BSU-6042 in small unit cell | | Descriptor: | 3,6-Bis{3-[(2R)-(2-ethylpiperidino)]propionamido}acridine, 5'-D(*DGP*DGP*DGP*DGP*DTP*DTP*DTP*DTP*DGP*DGP*DGP*DG)-3', POTASSIUM ION | | Authors: | Campbell, N.H, Parkinson, G, Neidle, S. | | Deposit date: | 2008-10-01 | | Release date: | 2008-10-14 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Selectivity in Ligand Recognition of G-Quadruplex Loops.
Biochemistry, 48, 2009
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1LP7
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1OO5
 | | Studies on the Nitroreductase Prodrug-Activating System. Crystal Structures of the Enzyme Active Form and Complexes with the Inhibitor Dicoumarol and Dinitrobenzamide Prodrugs | | Descriptor: | FLAVIN MONONUCLEOTIDE, Oxygen-insensitive NAD(P)H nitroreductase | | Authors: | Johansson, E, Parkinson, G.N, Denny, W.A, Neidle, S. | | Deposit date: | 2003-03-03 | | Release date: | 2003-04-08 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Studies on the Nitroreductase Prodrug-Activating System. Crystal Structures of Complexes with the Inhibitor Dicoumarol and Dinitrobenzamide Prodrugs and of the Enzyme Active Form
J.Med.Chem., 46, 2003
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1D80
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1DNM
 | | CRYSTAL STRUCTURE AND SEQUENCE-DEPENDENT CONFORMATION OF THE A.G MIS-PAIRED OLIGONUCLEOTIDE D(CGCAAGCTGGCG) | | Descriptor: | DNA (5'-D(*CP*GP*CP*AP*AP*GP*CP*TP*GP*GP*CP*G)-3') | | Authors: | Webster, G.D, Sanderson, M.R, Skelly, J.V, Neidle, S, Swann, P.F, Li, B.F, Tickle, I.J. | | Deposit date: | 1990-06-22 | | Release date: | 1991-07-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure and sequence-dependent conformation of the A.G mispaired oligonucleotide d(CGCAAGCTGGCG).
Proc.Natl.Acad.Sci.USA, 87, 1990
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1D63
 | | CRYSTAL STRUCTURE OF A BERENIL-D(CGCAAATTTGCG) COMPLEX; AN EXAMPLE OF DRUG-DNA RECOGNITION BASED ON SEQUENCE-DEPENDENT STRUCTURAL FEATURES | | Descriptor: | BERENIL, DNA (5'-D(*CP*GP*CP*AP*AP*AP*TP*TP*TP*GP*CP*G)-3'), MAGNESIUM ION | | Authors: | Brown, D.G, Sanderson, M.R, Garman, E, Neidle, S. | | Deposit date: | 1992-03-02 | | Release date: | 1993-01-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of a berenil-d(CGCAAATTTGCG) complex. An example of drug-DNA recognition based on sequence-dependent structural features.
J.Mol.Biol., 226, 1992
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1OOQ
 | | Nitroreductase from e-coli in complex with the inhibitor dicoumarol | | Descriptor: | BISHYDROXY[2H-1-BENZOPYRAN-2-ONE,1,2-BENZOPYRONE], FLAVIN MONONUCLEOTIDE, Oxygen-insensitive NAD(P)H nitroreductase | | Authors: | Johansson, E, Parkinson, G.N, Denny, W.A, Neidle, S. | | Deposit date: | 2003-03-04 | | Release date: | 2003-04-02 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Studies on the Nitroreductase Prodrug-Activating System. Crystal Structures of Complexes with the Inhibitor Dicoumarol and Dinitrobenzamide Prodrugs and of the Enzyme Active Form
J.Med.Chem., 46, 2003
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1O0K
 | | Structure of the First Parallel DNA Quadruplex-drug Complex | | Descriptor: | 5'-D(*TP*GP*GP*GP*GP*T)-3', DAUNOMYCIN, SODIUM ION | | Authors: | Clark, G.R, Pytel, P.D, Squire, C.J, Neidle, S. | | Deposit date: | 2003-02-22 | | Release date: | 2003-04-15 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Structure of the First Parallel DNA Quadruplex-drug Complex
J.Am.Chem.Soc., 125, 2003
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6G59
 | | Structure of the alanine racemase from Staphylococcus aureus in complex with an pyridoxal-6- phosphate derivative | | Descriptor: | (6-ethynyl-4-methanoyl-5-oxidanyl-pyridin-3-yl)methyl dihydrogen phosphate, Alanine racemase 1, CHLORIDE ION, ... | | Authors: | Hoegl, A, Sieber, S.A, Schneider, S. | | Deposit date: | 2018-03-29 | | Release date: | 2018-05-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Mining the cellular inventory of pyridoxal phosphate-dependent enzymes with functionalized cofactor mimics.
Nat Chem, 10, 2018
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3NYP
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295D
 | | CRYSTAL AND SOLUTION STRUCTURES OF THE OLIGONUCLEOTIDE D(ATGCGCAT)2: A COMBINED X-RAY AND NMR STUDY | | Descriptor: | DNA (5'-D(*AP*TP*GP*CP*GP*CP*AP*T)-3') | | Authors: | Clark, G.R, Brown, D.G, Sanderson, M.R, Chwalinski, T, Neidle, S, Veal, J.M, Jones, R.L, Wilson, W.D, Zon, G, Garman, E, Stuart, D.I. | | Deposit date: | 1991-05-28 | | Release date: | 1996-12-04 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal and solution structures of the oligonucleotide d(ATGCGCAT)2: a combined X-ray and NMR study.
Nucleic Acids Res., 18, 1990
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261D
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459D
 | | DNA MINOR-GROOVE RECOGNITION OF A TRIS-BENZIMIDAZOLE DRUG | | Descriptor: | 2''-(4-METHOXYPHENYL)-5-(3-AMINO-1-PYRROLIDINYL)-2,5',2',5''-TRI-BENZIMIDAZOLE, DNA (5'-D(*CP*GP*(CBR)P*AP*TP*AP*TP*TP*TP*GP*CP*G)-3'), DNA (5'-D(*CP*GP*CP*AP*AP*AP*TP*AP*TP*GP*CP*G)-3') | | Authors: | Aymami, J, Nunn, C.M, Neidle, S. | | Deposit date: | 1999-03-10 | | Release date: | 1999-06-28 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | DNA minor groove recognition of a non-self-complementary AT-rich sequence by a tris-benzimidazole ligand.
Nucleic Acids Res., 27, 1999
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2MBK
 | | The Clip-segment of the von Willebrand domain 1 of the BMP modulator protein Crossveinless 2 is preformed | | Descriptor: | Crossveinless 2 | | Authors: | Mueller, T.D, Fiebig, J.E, Weidauer, S.E, Qiu, L, Bauer, M, Schmieder, P, Beerbaum, M, Zhang, J, Oschkinat, H, Sebald, W. | | Deposit date: | 2013-08-02 | | Release date: | 2013-10-16 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | The Clip-Segment of the von Willebrand Domain 1 of the BMP Modulator Protein Crossveinless 2 Is Preformed.
Molecules, 18, 2013
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1FMQ
 | | Cyclo-butyl-bis-furamidine complexed with dCGCGAATTCGCG | | Descriptor: | 2,5-BIS{[4-(N-CYCLOBUTYLDIAMINOMETHYL)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 (2 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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4A02
 | | X-ray crystallographic structure of EfCBM33A | | Descriptor: | CHITIN BINDING PROTEIN | | Authors: | Vaaje-Kolstad, G, Bohle, L.A, Gaseidnes, S, Dalhus, B, Bjoras, M, Mathiesen, G, Eijsink, V.G.H. | | Deposit date: | 2011-09-07 | | Release date: | 2012-01-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (0.95 Å) | | Cite: | Characterization of the Chitinolytic Machinery of Enterococcus Faecalis V583 and High Resolution Structure of its Oxidative Cbm33 Enzyme
J.Mol.Biol., 416, 2012
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3QXR
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