3QJV
 
 | | The structure of and photolytic induced changes of carbon monoxide binding to the cytochrome ba3-oxidase from Thermus thermophilus | | Descriptor: | CARBON MONOXIDE, COPPER (I) ION, Cytochrome c oxidase polypeptide 2A, ... | | Authors: | Liu, B, Zhang, Y, Sage, J.T, Doukov, T, Chen, Y, Stout, C.D, Fee, J.A. | | Deposit date: | 2011-01-30 | | Release date: | 2012-01-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural changes that occur upon photolysis of the Fe(II)(a3)-CO complex in the cytochrome ba(3)-oxidase of Thermus thermophilus: A combined X-ray crystallographic and infrared spectral study demonstrates CO binding to Cu(B).
Biochim.Biophys.Acta, 1817, 2012
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3QJT
 | | The structure of and photolytic induced changes of carbon monoxide binding to the cytochrome ba3-oxidase from Thermus thermophilus | | Descriptor: | CARBON MONOXIDE, COPPER (I) ION, Cytochrome c oxidase polypeptide 2A, ... | | Authors: | Liu, B, Zhang, Y, Sage, J.T, Doukov, T, Chen, Y, Stout, C.D, Fee, J.A. | | Deposit date: | 2011-01-30 | | Release date: | 2012-01-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Structural changes that occur upon photolysis of the Fe(II)(a3)-CO complex in the cytochrome ba(3)-oxidase of Thermus thermophilus: A combined X-ray crystallographic and infrared spectral study demonstrates CO binding to Cu(B).
Biochim.Biophys.Acta, 1817, 2012
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3ME6
 | | Crystal structure of cytochrome 2B4 in complex with the anti-platelet drug clopidogrel | | Descriptor: | Clopidogrel, Cytochrome P450 2B4, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Gay, S.C, Roberts, A.G, Maekawa, K, Talakad, J.C, Hong, W.X, Zhang, Q, Stout, C.D, Halpert, J.R. | | Deposit date: | 2010-03-31 | | Release date: | 2010-09-15 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structures of cytochrome P450 2B4 complexed with the antiplatelet drugs ticlopidine and clopidogrel.
Biochemistry, 49, 2010
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3LN0
 | | Structure of compound 5c-S bound at the active site of COX-2 | | Descriptor: | (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kiefer, J.R, Kurumbail, R.G, Stallings, W.C, Pawlitz, J.L. | | Deposit date: | 2010-02-01 | | Release date: | 2010-10-27 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The novel benzopyran class of selective cyclooxygenase-2 inhibitors. Part 2: The second clinical candidate having a shorter and favorable human half-life.
Bioorg.Med.Chem.Lett., 20, 2010
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2IZ1
 | | 6PDH complexed with PEX inhibitor synchrotron data | | Descriptor: | 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, 4-PHOSPHO-D-ERYTHRONOHYDROXAMIC ACID, ... | | Authors: | Sundaramoorthy, R, Iulek, J, Hunter, W.N. | | Deposit date: | 2006-07-23 | | Release date: | 2007-01-23 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structures of a Bacterial 6- Phosphogluconate Dehydrogenase Reveal Aspects of Specificity, Mechanism and Mode of Inhibition by Analogues of High-Energy Reaction Intermediates.
FEBS J., 274, 2007
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3MQE
 | | Structure of SC-75416 bound at the COX-2 active site | | Descriptor: | (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Wang, J.L, Limburg, D, Graneto, M.J, Springer, J, Rogier, J, Kiefer, J.R. | | Deposit date: | 2010-04-28 | | Release date: | 2010-10-27 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The novel benzopyran class of selective cyclooxygenase-2 inhibitors. Part 2: The second clinical candidate having a shorter and favorable human half-life.
Bioorg.Med.Chem.Lett., 20, 2010
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2JKP
 | | Structure of a family 97 alpha-glucosidase from Bacteroides thetaiotaomicron in complex with castanospermine | | Descriptor: | 1,2-ETHANEDIOL, ALPHA-GLUCOSIDASE (ALPHA-GLUCOSIDASE SUSB), CALCIUM ION, ... | | Authors: | Gloster, T.M, Turkenburg, J.P, Potts, J.R, Henrissat, B, Davies, G.J. | | Deposit date: | 2008-08-29 | | Release date: | 2008-09-30 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Divergence of Catalytic Mechanism within a Glycosidase Family Provides Insight Into Evolution of Carbohydrate Metabolism by Human Gut Flora.
Chem.Biol., 15, 2008
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2P2D
 | | Crystal Structure and Allosteric Regulation of the Cytoplasmic Escherichia coli L-Asparaginase I | | Descriptor: | GLYCEROL, L-ASPARAGINASE I | | Authors: | Yun, M.-K, Nourse, A, White, S.W, Rock, C.O, Heath, R.J. | | Deposit date: | 2007-03-07 | | Release date: | 2007-05-15 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Crystal Structure and Allosteric Regulation of the Cytoplasmic Escherichia colil-Asparaginase I
J.Mol.Biol., 369, 2007
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4AX3
 | | Structure of three-domain heme-Cu nitrite reductase from Ralstonia pickettii at 1.6 A resolution | | Descriptor: | COPPER (II) ION, COPPER-CONTAINING NITRITE REDUCTASE, HEME C | | Authors: | Antonyuk, S.V, Cong, H, Eady, R.R, Hasnain, S.S. | | Deposit date: | 2012-06-07 | | Release date: | 2013-03-27 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structures of protein-protein complexes involved in electron transfer.
Nature, 496, 2013
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1H3J
 | | STRUCTURE OF RECOMBINANT COPRINUS CINEREUS PEROXIDASE DETERMINED TO 2.0 A | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, MAGNESIUM ION, ... | | Authors: | Petersen, J.F.W, Houborg, K, Harris, P, Larsen, S. | | Deposit date: | 2002-09-05 | | Release date: | 2003-06-12 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Impact of the Physical and Chemical Environment on the Molecular Structure of Coprinus Cinereus Peroxidase
Acta Crystallogr.,Sect.D, 59, 2003
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1GZA
 | | PEROXIDASE | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, IODIDE ION, ... | | Authors: | Fukuyama, K, Itakura, H. | | Deposit date: | 1996-11-13 | | Release date: | 1997-03-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Binding of iodide to Arthromyces ramosus peroxidase investigated with X-ray crystallographic analysis, 1H and 127I NMR spectroscopy, and steady-state kinetics.
J.Biol.Chem., 272, 1997
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4BQP
 | | Mtb InhA complex with Methyl-thiazole compound 7 | | Descriptor: | (1S)-1-(5-{[1-(2,6-DIFLUOROBENZYL)-1H-PYRAZOL-3-YL]AMINO}-1,3,4-THIADIAZOL-2-YL)-1-(4-METHYL-1,3-THIAZOL-2-YL)ETHANOL, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Read, J.A, Gingell, H, Madhavapeddi, P, Shirude, P.S. | | Deposit date: | 2013-05-31 | | Release date: | 2013-12-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Methyl-Thiazoles: A Novel Mode of Inhibition with the Potential to Develop Novel Inhibitors Targeting Inha in Mycobacterium Tuberculosis.
J.Med.Chem., 56, 2013
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2BII
 | | crystal structure of nitrate-reducing fragment of assimilatory nitrate reductase from Pichia angusta | | Descriptor: | (MOLYBDOPTERIN-S,S)-DIOXO-THIO-MOLYBDENUM(IV), GLYCEROL, NITRATE REDUCTASE [NADPH], ... | | Authors: | Fischer, K, Barbier, G, Hecht, H.-J, Mendel, R.R, Campbell, W.H, Schwarz, G. | | Deposit date: | 2005-01-21 | | Release date: | 2005-03-30 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural Basis of Eukaryotic Nitrate Reduction: Crystal Structures of the Nitrate Reductase Active Site
Plant Cell, 17, 2005
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2GRC
 | | 1.5 A structure of bromodomain from human BRG1 protein, a central ATPase of SWI/SNF remodeling complex | | Descriptor: | Probable global transcription activator SNF2L4 | | Authors: | Singh, M, Popowicz, G.M, Krajewski, M, Holak, T.A. | | Deposit date: | 2006-04-24 | | Release date: | 2007-05-08 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural ramification for acetyl-lysine recognition by the bromodomain of human BRG1 protein, a central ATPase of the SWI/SNF remodeling complex.
Chembiochem, 8, 2007
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1XU7
 | | Crystal Structure of the Interface Open Conformation of Tetrameric 11b-HSD1 | | Descriptor: | 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, Corticosteroid 11-beta-dehydrogenase, isozyme 1, ... | | Authors: | Hosfield, D.J, Wu, Y, Skene, R.J, Hilger, M, Jennings, A, Snell, G.P, Aertgeerts, K. | | Deposit date: | 2004-10-25 | | Release date: | 2004-11-02 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Conformational Flexibility in Crystal Structures of Human 11beta-hydroxysteroid dehydrogenase type I provide insights into glucocorticoid interconversion and enzyme regulation.
J.Biol.Chem., 280, 2005
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1C8I
 | | BINDING MODE OF HYDROXYLAMINE TO ARTHROMYCES RAMOSUS PEROXIDASE | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, HYDROXYAMINE, ... | | Authors: | Wariishi, H, Nonaka, D, Johjima, T, Nakamura, N, Naruta, Y, Kubo, K, Fukuyama, K. | | Deposit date: | 2000-05-08 | | Release date: | 2001-01-17 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Direct binding of hydroxylamine to the heme iron of Arthromyces ramosus peroxidase. Substrate analogue that inhibits compound I formation in a competetive manner.
J.Biol.Chem., 275, 2000
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4BD4
 | | Monomeric Human Cu,Zn Superoxide dismutase, loops IV and VII deleted, apo form, mutant H43F | | Descriptor: | GLYCEROL, SUPEROXIDE DISMUTASE [CU-ZN] | | Authors: | Awad, W, Saraboji, K, Danielsson, J, Lang, L, Kurnik, M, Marklund, S.L, Oliveberg, M, Logan, D.T. | | Deposit date: | 2012-10-04 | | Release date: | 2013-02-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Global Structural Motions from the Strain of a Single Hydrogen Bond.
Proc.Natl.Acad.Sci.USA, 110, 2013
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3NTB
 | | Structure of 6-methylthio naproxen analog bound to mCOX-2. | | Descriptor: | (2S)-2-[6-(methylsulfanyl)naphthalen-2-yl]propanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Duggan, K.C, Musee, J, Walters, M.J, Harp, J.M, Kiefer, J.R, Oates, J.A, Marnett, L.J. | | Deposit date: | 2010-07-03 | | Release date: | 2010-09-01 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Molecular basis for cyclooxygenase inhibition by the non-steroidal anti-inflammatory drug naproxen.
J.Biol.Chem., 285, 2010
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1W4O
 | | Binding of Nonnatural 3'-Nucleotides to Ribonuclease A | | Descriptor: | PANCREATIC RIBONUCLEASE A, URACIL ARABINOSE-3'-PHOSPHATE | | Authors: | Jenkins, C.L, Thiyagarajan, N, Sweeney, R.Y, Guy, M.P, Kelemen, B.R, Acharya, K.R, Raines, R.T. | | Deposit date: | 2004-07-27 | | Release date: | 2005-02-02 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Binding of Non-Natural 3'-Nucleotides to Ribonuclease A
FEBS J., 272, 2005
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3NPL
 | | Structure of Ru(bpy)2(A-Phen)(K97C) P450 BM3 heme domain, a ruthenium modified P450 BM3 mutant | | Descriptor: | Bifunctional P-450/NADPH-P450 reductase, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION, ... | | Authors: | Ener, M, Lee, Y.-T, Goodin, D.B, Winkler, J.R, Gray, H.B, Cheruzel, L. | | Deposit date: | 2010-06-28 | | Release date: | 2010-08-25 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of Ru(bpy)2(A-Phen)(K97C) P450 BM3 heme domain, a ruthenium modified P450 BM3 mutant
To be Published
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3RJ8
 | | Crystal structure of carbohydrate oxidase from Microdochium nivale | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Carbohydrate oxidase, ... | | Authors: | Duskova, J, Skalova, T, Stepankova, A, Koval, T, Hasek, J, Ostergaard, L.H, Fuglsang, C.C, Kolenko, P, Dohnalek, J. | | Deposit date: | 2011-04-15 | | Release date: | 2012-04-18 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure and kinetic studies of carbohydrate oxidase from Microdochium nivale
To be Published
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1JDD
 | | MUTANT (E219Q) MALTOTETRAOSE-FORMING EXO-AMYLASE COCRYSTALLIZED WITH MALTOTETRAOSE (CRYSTAL TYPE 2) | | Descriptor: | 1,4-ALPHA MALTOTETRAHYDROLASE, CALCIUM ION, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Yoshioka, Y, Hasegawa, K, Matsuura, Y, Katsube, Y, Kubota, M. | | Deposit date: | 1997-06-16 | | Release date: | 1997-10-15 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structures of a mutant maltotetraose-forming exo-amylase cocrystallized with maltopentaose.
J.Mol.Biol., 271, 1997
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3RG9
 | | Trypanosoma brucei dihydrofolate reductase (TbDHFR) in complex with WR99210 | | Descriptor: | 6,6-DIMETHYL-1-[3-(2,4,5-TRICHLOROPHENOXY)PROPOXY]-1,6-DIHYDRO-1,3,5-TRIAZINE-2,4-DIAMINE, Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Vanichtanankul, J, Yuvaniyama, J, Yuthavong, Y. | | Deposit date: | 2011-04-08 | | Release date: | 2011-06-29 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Trypanosomal dihydrofolate reductase reveals natural antifolate resistance
Acs Chem.Biol., 6, 2011
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2HV5
 | | Human Aldose Reductase complexed with inhibitor zopolrestat after three days soaking (3days_soaked_3) | | Descriptor: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Steuber, H, Heine, A, Klebe, G. | | Deposit date: | 2006-07-27 | | Release date: | 2006-10-03 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Expect the unexpected or caveat for drug designers: multiple structure determinations using aldose reductase crystals treated under varying soaking and co-crystallisation conditions.
J.Mol.Biol., 363, 2006
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2HVN
 | | Human Aldose Reductase-zopolrestat complex obtained by cocrystallisation after one day (1day_cocryst) | | Descriptor: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Steuber, H, Heine, A, Klebe, G. | | Deposit date: | 2006-07-29 | | Release date: | 2006-10-03 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Expect the unexpected or caveat for drug designers: multiple structure determinations using aldose reductase crystals treated under varying soaking and co-crystallisation conditions.
J.Mol.Biol., 363, 2006
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