4BUA
 
 | | Crystal structure of human tankyrase 2 in complex with 2-(4-(methylsulfanyl)phenyl)-3,4-dihydroquinazolin-4-one | | Descriptor: | 2-(4-methylsulfanylphenyl)-3H-quinazolin-4-one, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Haikarainen, T, Narwal, M, Lehtio, L. | | Deposit date: | 2013-06-20 | | Release date: | 2013-10-30 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Para-Substituted 2-Phenyl-3,4-Dihydroquinazolin-4-Ones as Potent and Selective Tankyrase Inhibitors.
Chemmedchem, 8, 2013
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1QMQ
 | | Optical detection of cytochrome P450 by sensitizer-linked substrates | | Descriptor: | ACETATE ION, CYTOCHROME P450, DELTA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C9-ADAMANTANE RUTHENIUM (II), ... | | Authors: | Crane, B.R, Dmochowski, I.J, Gray, H.B. | | Deposit date: | 1999-10-05 | | Release date: | 2000-10-06 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Optical Detection of Cytochrome P450 by Sensitizer-Linked Substrates
Proc.Natl.Acad.Sci.USA, 96, 1999
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1QT9
 | | OXIDIZED [2FE-2S] FERREDOXIN FROM ANABAENA PCC7119 | | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, FERREDOXIN I | | Authors: | Morales, R, Chron, M.-H, Hudry-Clergeon, G, Petillot, Y, Norager, S, Medina, M, Frey, M. | | Deposit date: | 1999-07-01 | | Release date: | 1999-12-02 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Refined X-ray structures of the oxidized, at 1.3 A, and reduced, at 1.17 A, [2Fe-2S] ferredoxin from the cyanobacterium Anabaena PCC7119 show redox-linked conformational changes.
Biochemistry, 38, 1999
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4AGP
 | | Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan5176 | | Descriptor: | 2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-(3-phenoxyprop-1-yn-1-yl)phenol, CELLULAR TUMOR ANTIGEN P53, ZINC ION | | Authors: | Joerger, A.C, Wilcken, R, Fersht, A.R, Boeckler, F.M. | | Deposit date: | 2012-01-30 | | Release date: | 2012-03-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant P53.
J.Am.Chem.Soc., 134, 2012
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4AGL
 | | Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan784 | | Descriptor: | 2,4-BIS(IODANYL)-6-[[METHYL-(1-METHYLPIPERIDIN-4-YL)AMINO]METHYL]PHENOL, CELLULAR TUMOR ANTIGEN P53, ZINC ION | | Authors: | Joerger, A.C, Wilcken, R, Boeckler, F.M, Fersht, A.R. | | Deposit date: | 2012-01-30 | | Release date: | 2012-03-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant P53.
J.Am.Chem.Soc., 134, 2012
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4AGM
 | | Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan5086 | | Descriptor: | 2-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4,6-DIIODOPHENOL, CELLULAR TUMOR ANTIGEN P53, ZINC ION | | Authors: | Joerger, A.C, Wilcken, R, Boeckler, F.M, Fersht, A.R. | | Deposit date: | 2012-01-30 | | Release date: | 2012-03-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant P53.
J.Am.Chem.Soc., 134, 2012
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1VF1
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1Z3J
 | | Solution Structure of MMP12 in the presence of N-isobutyl-N-4-methoxyphenylsulfonyl]glycyl hydroxamic acid (NNGH) | | Descriptor: | CALCIUM ION, Macrophage metalloelastase, N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC ACID, ... | | Authors: | Bertini, I, Calderone, V, Cosenza, M, Fragai, M, Lee, Y.M, Luchinat, C, Mangani, S, Terni, B, Turano, P. | | Deposit date: | 2005-03-13 | | Release date: | 2005-04-19 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Conformational variability of matrix metalloproteinases: Beyond a single 3D structure.
Proc.Natl.Acad.Sci.Usa, 102, 2005
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4FAL
 | | Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with 3-((3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl)-N-methylbenzamide (80) | | Descriptor: | 1,2-ETHANEDIOL, 3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)-N-methylbenzamide, Aldo-keto reductase family 1 member C3, ... | | Authors: | Turnbull, A.P, Jamieson, S.M.F, Brooke, D.G, Heinrich, D, Atwell, G.J, Silva, S, Hamilton, E.J, Rigoreau, L.J.M, Trivier, E, Soudy, C, Samlal, S.S, Owen, P.J, Schroeder, E, Raynham, T, Flanagan, J.U, Denny, W.A. | | Deposit date: | 2012-05-22 | | Release date: | 2012-10-10 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 3-(3,4-Dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acids; a New Class of Highly Potent and Selective Inhibitors of the Type 5 17-beta-hydroxysteroid Dehydrogenase AKR1C3
J.Med.Chem., 55, 2012
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1TKK
 | | The Structure of a Substrate-Liganded Complex of the L-Ala-D/L-Glu Epimerase from Bacillus subtilis | | Descriptor: | ALANINE, GLUTAMIC ACID, MAGNESIUM ION, ... | | Authors: | Klenchin, V.A, Schmidt, D.M, Gerlt, J.A, Rayment, I. | | Deposit date: | 2004-06-08 | | Release date: | 2004-08-31 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Evolution of Enzymatic Activities in the Enolase Superfamily: Structure of a Substrate-Liganded Complex of the l-Ala-d/l-Glu Epimerase from Bacillus subtilis(,).
Biochemistry, 43, 2004
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2HIL
 | | Structure of the Neisseria gonorrhoeae Type IV pilus filament from x-ray crystallography and electron cryomicroscopy | | Descriptor: | Fimbrial protein, PHOSPHORIC ACID MONO-(2-AMINO-ETHYL) ESTER, alpha-D-galactopyranose-(1-3)-2,4-bisacetamido-2,4-dideoxy-beta-D-glucopyranose | | Authors: | Craig, L, Volkmann, N, Egelman, E.H, Tainer, J.A. | | Deposit date: | 2006-06-29 | | Release date: | 2006-09-12 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (12.5 Å) | | Cite: | Type IV Pilus Structure by Cryo-Electron Microscopy and Crystallography: Implications for Pilus Assembly and Functions.
Mol.Cell, 23, 2006
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4A9O
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 5 ethyl-3-methyl-4-phenyl-1, 2-oxazole | | Descriptor: | 1,2-ETHANEDIOL, 5-ETHYL-3-METHYL-4-PHENYL-1,2-OXAZOLE, BROMODOMAIN CONTAINING 2, ... | | Authors: | Chung, C.W, Bamborough, P. | | Deposit date: | 2011-11-26 | | Release date: | 2012-02-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Fragment-Based Discovery of Bromodomain Inhibitors Part 2: Optimization of Phenylisoxazole Sulfonamides.
J.Med.Chem., 55, 2012
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1QOW
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4A9J
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2A31
 | | Trypsin in complex with borate | | Descriptor: | BORATE ION, CALCIUM ION, GUANIDINE-3-PROPANOL, ... | | Authors: | Transue, T.R, Gabel, S.A, London, R.E. | | Deposit date: | 2005-06-23 | | Release date: | 2006-07-04 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | NMR and crystallographic characterization of adventitious borate binding by trypsin.
Bioconjug.Chem., 17, 2006
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1VF4
 | | cGSTA1-1 apo form | | Descriptor: | ACETIC ACID, Glutathione S-transferase 3 | | Authors: | Lin, S.C, Lo, Y.C, Tam, M.F, Liaw, Y.C. | | Deposit date: | 2004-04-08 | | Release date: | 2005-08-23 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Crystal structures of chicken glutathione S-transferase A1-1
To be Published
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1W2Z
 | | PSAO and Xenon | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, AMINE OXIDASE, COPPER CONTAINING, ... | | Authors: | Duff, A.P, Trambaiolo, D.M, Cohen, A.E, Ellis, P.J, Juda, G.A, Shepard, E.M, Langley, D.B, Dooley, D.M, Freeman, H.C, Guss, J.M. | | Deposit date: | 2004-07-11 | | Release date: | 2004-11-17 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Using Xenon as a Probe for Dioxygen-Binding Sites in Copper Amine Oxidases.
J.Mol.Biol., 344, 2004
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2FYQ
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3WWP
 | | S-selective hydroxynitrile lyase from Baliospermum montanum (apo2) | | Descriptor: | (S)-hydroxynitrile lyase, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Nakano, S, Dadashipour, M, Asano, Y. | | Deposit date: | 2014-06-23 | | Release date: | 2014-10-22 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural and functional analysis of hydroxynitrile lyase from Baliospermum montanum with crystal structure, molecular dynamics and enzyme kinetics
Biochim.Biophys.Acta, 1844, 2014
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2J9X
 | | Tryptophan Synthase in complex with GP, alpha-D,L-glycerol-phosphate, Cs, pH6.5 - alpha aminoacrylate form - (GP)E(A-A) | | Descriptor: | 2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]ACRYLIC ACID, CESIUM ION, DIMETHYL SULFOXIDE, ... | | Authors: | Ngo, H, Kimmich, N, Harris, R, Niks, D, Blumenstein, L, Kulik, V, Barends, T.R, Schlichting, I, Dunn, M.F. | | Deposit date: | 2006-11-16 | | Release date: | 2007-06-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Allosteric Regulation of Substrate Channeling in Tryptophan Synthase: Modulation of the L-Serine Reaction in Stage I of the Beta-Reaction by Alpha-Site Ligands.
Biochemistry, 46, 2007
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2AJB
 | | Porcine dipeptidyl peptidase IV (CD26) in complex with the tripeptide tert-butyl-Gly-L-Pro-L-Ile (tBu-GPI) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3-methyl-L-valyl-L-prolyl-L-isoleucine, ... | | Authors: | Engel, M, Hoffmann, T, Manhart, S, Heiser, U, Chambre, S, Huber, R, Demuth, H.U, Bode, W. | | Deposit date: | 2005-08-01 | | Release date: | 2006-02-28 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Rigidity and flexibility of dipeptidyl peptidase IV: crystal structures of and docking experiments with DPIV.
J.Mol.Biol., 355, 2006
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2DKH
 | | Crystal structure of 3-hydroxybenzoate hydroxylase from Comamonas testosteroni, in complex with the substrate | | Descriptor: | 3-HYDROXYBENZOIC ACID, 3-hydroxybenzoate hydroxylase, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Hiromoto, T, Fujiwara, S, Hosokawa, K, Yamaguchi, H. | | Deposit date: | 2006-04-11 | | Release date: | 2006-10-24 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of 3-hydroxybenzoate hydroxylase from Comamonas testosteroni has a large tunnel for substrate and oxygen access to the active site
J.Mol.Biol., 364, 2006
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2DKI
 | | Crystal structure of 3-hydroxybenzoate hydroxylase from Comamonas testosteroni, under pressure of xenon gas (12 atm) | | Descriptor: | 3-HYDROXYBENZOATE HYDROXYLASE, FLAVIN-ADENINE DINUCLEOTIDE, SULFATE ION, ... | | Authors: | Hiromoto, T, Fujiwara, S, Hosokawa, K, Yamaguchi, H. | | Deposit date: | 2006-04-11 | | Release date: | 2006-10-24 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of 3-hydroxybenzoate hydroxylase from Comamonas testosteroni has a large tunnel for substrate and oxygen access to the active site
J.Mol.Biol., 364, 2006
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2EAT
 | | Crystal structure of the SR CA2+-ATPASE with bound CPA and TG | | Descriptor: | (6AR,11AS,11BR)-10-ACETYL-9-HYDROXY-7,7-DIMETHYL-2,6,6A,7,11A,11B-HEXAHYDRO-11H-PYRROLO[1',2':2,3]ISOINDOLO[4,5,6-CD]INDOL-11-ONE, OCTANOIC ACID [3S-[3ALPHA, 3ABETA, ... | | Authors: | Takahashi, M, Kondou, Y, Toyoshima, C. | | Deposit date: | 2007-02-02 | | Release date: | 2007-03-27 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Interdomain communication in calcium pump as revealed in the crystal structures with transmembrane inhibitors
Proc.Natl.Acad.Sci.Usa, 104, 2007
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2BD8
 | | Porcine pancreatic elastase complexed with beta-casomorphin-7 and Arg-Phe at pH 5.0 (50 min soak) and immersed in pH 9 buffer for 30 seconds | | Descriptor: | ARGININE, CALCIUM ION, Elastase-1, ... | | Authors: | Liu, B, Schofield, C.J, Wilmouth, R.C. | | Deposit date: | 2005-10-20 | | Release date: | 2006-05-30 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural analyses on intermediates in serine protease catalysis
J.Biol.Chem., 281, 2006
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