1MKL
 
 | | NMR REFINED STRUCTURE OF THE 8,9-DIHYDRO-8-(N7-GUANYL)-9-HYDROXY-AFLATOXIN B1 ADDUCT IN A 5'-CPAFBG-3' SEQUENCE | | Descriptor: | 5'-D(*AP*CP*AP*TP*CP*GP*AP*TP*CP*T)-3', 5'-D(*AP*GP*AP*TP*CP*GP*AP*TP*GP*T)-3', 8,9-DIHYDRO-9-HYDROXY-AFLATOXIN B1 | | Authors: | Giri, I, Jenkins, M.D, Schnetz-Boutaud, N.C, Stone, M.P. | | Deposit date: | 2002-08-29 | | Release date: | 2002-10-16 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Structural refinement of the 8,9-dihydro-8-(N7-guanyl)-9-hydroxy-aflatoxin B(1) adduct in a 5'-Cp(AFB)G-3' sequence.
Chem.Res.Toxicol., 15, 2002
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213D
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241D
 | | EXTENSION OF THE FOUR-STRANDED INTERCALATED CYTOSINE MOTIF BY ADENINE.ADENINE BASE PAIRING IN THE CRYSTAL STRUCTURE OF D(CCCAAT) | | Descriptor: | DNA (5'-D(*CP*CP*CP*AP*AP*T)-3') | | Authors: | Berger, I, Kang, C, Fredian, A, Ratliff, R, Moyzis, R, Rich, A. | | Deposit date: | 1995-12-07 | | Release date: | 1996-04-03 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Extension of the four-stranded intercalated cytosine motif by adenine.adenine base pairing in the crystal structure of d(CCCAAT).
Nat.Struct.Biol., 2, 1995
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4JT9
 | | Crystal Structure of human SIRT3 with ELT inhibitor 3 [14-(4-{2-[(methylsulfonyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide] | | Descriptor: | 4-(4-{2-[(methylsulfonyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide, GLYCEROL, NAD-dependent protein deacetylase sirtuin-3, ... | | Authors: | Dai, H. | | Deposit date: | 2013-03-22 | | Release date: | 2013-04-24 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Discovery of Thieno[3,2-d]pyrimidine-6-carboxamides as Potent Inhibitors of SIRT1, SIRT2, and SIRT3.
J.Med.Chem., 56, 2013
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3S9B
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2NWR
 | | Crystal structure of C11N mutant of KDO8P Synthase in complex with PEP | | Descriptor: | 2-dehydro-3-deoxyphosphooctonate aldolase, PHOSPHATE ION, PHOSPHOENOLPYRUVATE | | Authors: | Kona, F, Xu, X, Martin, P, Kuzmic, P, Gatti, D.L. | | Deposit date: | 2006-11-16 | | Release date: | 2007-04-24 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural and Mechanistic Changes along an Engineered Path from Metallo to Nonmetallo 3-Deoxy-d-manno-octulosonate 8-Phosphate Synthases.
Biochemistry, 46, 2007
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3G5E
 | | Human aldose reductase complexed with IDD 740 inhibitor | | Descriptor: | 2-(3-((4,5,7-trifluorobenzo[d]thiazol-2-yl)methyl)-1H-pyrrolo[2,3-b]pyridin-1-yl)acetic acid, Aldose reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Podjarny, A.D, Van Zandt, M.C. | | Deposit date: | 2009-02-05 | | Release date: | 2009-03-24 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of [3-(4,5,7-trifluoro-benzothiazol-2-ylmethyl)-pyrrolo[2,3-b]pyridin-1-yl]acetic acids as highly potent and selective inhibitors of aldose reductase for treatment of chronic diabetic complications.
Bioorg.Med.Chem.Lett., 19, 2009
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2NWS
 | | Structural and mechanistic changes along an engineered path from metallo to non-metallo KDO8P synthase | | Descriptor: | 2-dehydro-3-deoxyphosphooctonate aldolase, ARABINOSE-5-PHOSPHATE, PHOSPHOENOLPYRUVATE | | Authors: | Kona, F, Xu, X, Martin, P, Kuzmic, P, Gatti, D.L. | | Deposit date: | 2006-11-16 | | Release date: | 2007-04-24 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural and Mechanistic Changes along an Engineered Path from Metallo to Nonmetallo 3-Deoxy-d-manno-octulosonate 8-Phosphate Synthases.
Biochemistry, 46, 2007
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1H9O
 | | PHOSPHATIDYLINOSITOL 3-KINASE, P85-ALPHA SUBUNIT: C-TERMINAL SH2 DOMAIN COMPLEXED WITH A TYR751 PHOSPHOPEPTIDE FROM THE PDGF RECEPTOR, CRYSTAL STRUCTURE AT 1.79 A | | Descriptor: | BETA-PLATELET-DERIVED GROWTH FACTOR RECEPTOR, PHOSPHATIDYLINOSITOL 3-KINASE | | Authors: | Pauptit, R.A, Rowsell, S, Breeze, A.L, Murshudov, G.N, Dennis, C.A, Derbyshire, D.J, Weston, S.A. | | Deposit date: | 2001-03-14 | | Release date: | 2001-03-19 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | NMR Trial Models: Experiences with the Colicin Immunity Protein Im7 and the P85Alpha C-Terminal Sh2-Peptide Complex
Acta Crystallogr.,Sect.D, 57, 2001
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3GB6
 | | Structure of Giardia fructose-1,6-biphosphate aldolase D83A mutant in complex with fructose-1,6-bisphosphate | | Descriptor: | 1,6-di-O-phosphono-D-fructose, Fructose-bisphosphate aldolase, ZINC ION | | Authors: | Galkin, A, Herzberg, O. | | Deposit date: | 2009-02-18 | | Release date: | 2009-03-31 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural insights into the substrate binding and stereoselectivity of giardia fructose-1,6-bisphosphate aldolase.
Biochemistry, 48, 2009
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1CHZ
 | | A NEW NEUROTOXIN FROM BUTHUS MARTENSII KARSCH | | Descriptor: | CHLORIDE ION, PROTEIN (BMK M2) | | Authors: | He, X.L, Deng, J.P, Li, H.M, Wang, D.C. | | Deposit date: | 1999-03-31 | | Release date: | 2000-03-31 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Structure of a new neurotoxin from the scorpion Buthus martensii Karsch at 1.76 A.
Acta Crystallogr.,Sect.D, 56, 2000
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3TW6
 | | Structure of Rhizobium etli pyruvate carboxylase T882A with the allosteric activator, acetyl coenzyme-A | | Descriptor: | 5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTANAL, ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, ... | | Authors: | St Maurice, M, Kumar, S, Lietzan, A.D. | | Deposit date: | 2011-09-21 | | Release date: | 2011-10-19 | | Last modified: | 2011-12-28 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Interaction between the biotin carboxyl carrier domain and the biotin carboxylase domain in pyruvate carboxylase from Rhizobium etli.
Biochemistry, 50, 2011
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3NWB
 | | Rat COMT in complex with a fluorinated desoxyribose-containing bisubstrate inhibitor avoids hydroxyl group | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, Catechol O-methyltransferase, ... | | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | | Deposit date: | 2010-07-09 | | Release date: | 2011-08-03 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Catechol-O-methyltransferase in complex with substituted 3'-deoxyribose bisubstrate inhibitors
Acta Crystallogr.,Sect.D, 68, 2012
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2NT0
 | | Acid-beta-glucosidase low pH, glycerol bound | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Glucosylceramidase, ... | | Authors: | Lieberman, R.L, Petsko, G.A, Ringe, D. | | Deposit date: | 2006-11-06 | | Release date: | 2006-12-26 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Structure of acid beta-glucosidase with pharmacological chaperone provides insight into Gaucher disease.
Nat.Chem.Biol., 3, 2007
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1D11
 | | INTERACTIONS BETWEEN AN ANTHRACYCLINE ANTIBIOTIC AND DNA MOLECULAR STRUCTURE OF DAUNOMYCIN COMPLEXED TO D(CPGPTPAPCPG) AT 1.2-ANGSTROMS RESOLUTION | | Descriptor: | DAUNOMYCIN, DNA (5'-D(*CP*GP*TP*AP*CP*G)-3'), SODIUM ION | | Authors: | Wang, A.H.-J, Ughetto, G, Quigley, G.J, Rich, A. | | Deposit date: | 1989-10-20 | | Release date: | 1990-10-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Interactions between an anthracycline antibiotic and DNA: molecular structure of daunomycin complexed to d(CpGpTpApCpG) at 1.2-A resolution.
Biochemistry, 26, 1987
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2J1U
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3U2P
 | | Crystal structure of N-terminal three extracellular domains of ErbB4/Her4 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Receptor tyrosine-protein kinase erbB-4 | | Authors: | Liu, P, Bouyain, S, Elgenbrot, C, Leahy, D.J. | | Deposit date: | 2011-10-04 | | Release date: | 2011-11-09 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | The ErbB4 extracellular region retains a tethered-like conformation in the absence of the tether.
Protein Sci., 21, 2012
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2BS4
 | | GLU C180 -> ILE VARIANT QUINOL:FUMARATE REDUCTASE FROMWOLINELLA SUCCINOGENES | | Descriptor: | 2,3-DIMETHYL-1,4-NAPHTHOQUINONE, CITRIC ACID, DODECYL-BETA-D-MALTOSIDE, ... | | Authors: | Lancaster, C.R.D. | | Deposit date: | 2005-05-14 | | Release date: | 2005-12-13 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Experimental Support for the E-Pathway Hypothesis of Coupled Transmembrane Electron and Proton Transfer in Dihemic Quinol:Fumarate Reductase
Proc.Natl.Acad.Sci.USA, 102, 2005
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2NXI
 | | Structural and mechanistic changes along an engineered path from metallo to non-metallo KDO8P synthase. | | Descriptor: | 2-dehydro-3-deoxyphosphooctonate aldolase, PHOSPHATE ION, PHOSPHOENOLPYRUVATE | | Authors: | Kona, F, Xu, X, Martin, P, Kuzmic, P, Gatti, D.L. | | Deposit date: | 2006-11-17 | | Release date: | 2007-07-24 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural and mechanistic changes along an engineered path from metallo to nonmetallo 3-deoxy-D-manno-octulosonate 8-phosphate synthases
Biochemistry, 46, 2007
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1D81
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4A0E
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4D0Y
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1YA8
 | | Crystal Structure of Human Liver Carboxylesterase in complex with cleavage products of Mevastatin | | Descriptor: | (1S,7S,8S,8AR)-1,2,3,7,8,8A-HEXAHYDRO-7-METHYL-8-[2-[(2R,4R)-TETRAHYDRO-4-HY DROXY-6-OXO-2H-PYRAN-2-YL]ETHYL]-1-NAPHTHALENOL, 2-METHYLBUTANOIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Fleming, C.D, Bencharit, S, Edwards, C.C, Hyatt, J.L, Morton, C.L, Howard-Williams, E.L, Potter, P.M, Redinbo, M.R. | | Deposit date: | 2004-12-17 | | Release date: | 2005-08-02 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural insights into drug processing by human carboxylesterase 1: tamoxifen, mevastatin, and inhibition by benzil.
J.Mol.Biol., 352, 2005
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2OW7
 | | Golgi alpha-mannosidase II complex with (1R,6S,7R,8S)-1-thioniabicyclo[4.3.0]nonan-7,8-diol chloride | | Descriptor: | (1R,6S,7R,8S)-1-THIONIABICYCLO[4.3.0]NONAN-7,8-DIOL, (4R)-2-METHYLPENTANE-2,4-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kuntz, D.A. | | Deposit date: | 2007-02-15 | | Release date: | 2008-01-08 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Binding of sulfonium-ion analogues of di-epi-swainsonine and 8-epi-lentiginosine to Drosophila Golgi alpha-mannosidase II: The role of water in inhibitor binding.
Proteins, 71, 2008
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4H3J
 | | Structure of BACE Bound to 2-fluoro-5-(5-(2-imino-3-methyl-4-oxo-6-phenyloctahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-2-yl)benzonitrile | | Descriptor: | 2-fluoro-5-{5-[(2E,4aR,7aR)-2-imino-3-methyl-4-oxo-6-phenyloctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl}benzonitrile, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Strickland, C, Mandal, M. | | Deposit date: | 2012-09-13 | | Release date: | 2012-10-17 | | Last modified: | 2012-11-21 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation.
J.Med.Chem., 55, 2012
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