7JNT
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7JOV
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4NWM
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6SNK
| Crystal structure of the Collagen VI alpha3 N2 domain | Descriptor: | Collagen alpha-3(VI) chain | Authors: | Gebauer, J.M, Degefa, H.S, Paulsson, M, Wagener, R, Baumann, U. | Deposit date: | 2019-08-26 | Release date: | 2020-07-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure of a collagen VI alpha 3 chain VWA domain array: adaptability and functional implications of myopathy causing mutations. J.Biol.Chem., 295, 2020
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3KDU
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3KDT
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3R2F
| Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with BMS-693391 AKA (2S)-2-((3R)-3-acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl)-N-((1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-((2R,4R)-4-propoxy-2-pyrrolidinyl)ethyl)-4-phenylbutanamide | Descriptor: | (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl}-4-phenylbutanamide, Beta-secretase 1 | Authors: | Muckelbauer, J.K. | Deposit date: | 2011-03-14 | Release date: | 2011-08-31 | Last modified: | 2019-07-17 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Monosubstituted {gamma}-lactam and conformationally constrained 1,3-diaminopropan-2-ol transition-state isostere inhibitors of {beta}-secretase (BACE). Bioorg.Med.Chem.Lett., 21, 2011
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3OHH
| Crystal structure of beta-site app-cleaving enzyme 1 (bace-wt) complex with bms-681889 aka n~1~-butyl-5-cyano- n~3~-((1s,2r)-1-(3,5-difluorobenzyl)-2-hydroxy-3-((3- methoxybenzyl)amino)propyl)-n~1~-methyl-1h-indole-1,3- dicarboxamide | Descriptor: | Beta-secretase 1, GLYCEROL, N~1~-butyl-5-cyano-N~3~-{(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~-methyl-1H-indole-1,3-dicarboxamide, ... | Authors: | Muckelbauer, J.K. | Deposit date: | 2010-08-17 | Release date: | 2011-04-06 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Synthesis and SAR of indole-and 7-azaindole-1,3-dicarboxamide hydroxyethylamine inhibitors of BACE-1. Bioorg.Med.Chem.Lett., 21, 2011
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3OHF
| Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with bms-655295 aka n~3~-((1s,2r)-1- benzyl-2-hydroxy-3-((3-methoxybenzyl)amino)propyl)-n~1~, n~1~-dibutyl-1h-indole-1,3-dicarboxamide | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | Authors: | Muckelbauer, J.K. | Deposit date: | 2010-08-17 | Release date: | 2011-04-06 | Last modified: | 2017-03-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Synthesis and SAR of indole-and 7-azaindole-1,3-dicarboxamide hydroxyethylamine inhibitors of BACE-1. Bioorg.Med.Chem.Lett., 21, 2011
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3SKG
| Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with (2S)-2-((3R)-3-acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl)-N-((1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-(1,2,3,4-tetrahydro-3-isoquinolinyl)ethyl)-4-phenylbutanamide | Descriptor: | (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl}-4-phenylbutanamide, Beta-secretase 1 | Authors: | Muckelbauer, J.K. | Deposit date: | 2011-06-22 | Release date: | 2011-09-07 | Last modified: | 2012-12-05 | Method: | X-RAY DIFFRACTION (2.88 Å) | Cite: | Synthesis and in vivo evaluation of cyclic diaminopropane BACE-1 inhibitors. Bioorg.Med.Chem.Lett., 21, 2011
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3SKF
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4FSE
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4FSL
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6SYJ
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2IA6
| Bypass of Major Benzopyrene-dG Adduct by Y-Family DNA Polymerase with Unique Structural Gap | Descriptor: | 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE, 1,2-ETHANEDIOL, 5'-D(*GP*GP*GP*GP*GP*AP*AP*GP*GP*AP*TP*TP*A)-3', ... | Authors: | Bauer, J, Ling, H, Sayer, J.M, Xing, G, Yagi, H, Jerina, D.M. | Deposit date: | 2006-09-07 | Release date: | 2007-09-11 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A structural gap in Dpo4 supports mutagenic bypass of a major benzo[a]pyrene dG adduct in DNA through template misalignment. Proc.Natl.Acad.Sci.Usa, 104, 2007
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2IBK
| Bypass of Major Benzopyrene-dG Adduct by Y-Family DNA Polymerase with Unique Structural Gap | Descriptor: | 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE, 1,2-ETHANEDIOL, 5'-D(*GP*GP*GP*GP*GP*AP*AP*GP*GP*AP*TP*TP*AP*T)-3', ... | Authors: | Bauer, J, Ling, H, Sayer, J.M, Xing, G, Yagi, H, Jerina, D.M. | Deposit date: | 2006-09-11 | Release date: | 2007-09-11 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | A structural gap in Dpo4 supports mutagenic bypass of a major benzo[a]pyrene dG adduct in DNA through template misalignment. Proc.Natl.Acad.Sci.Usa, 104, 2007
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2B55
| Human cyclin dependent kinase 2 (cdk2) complexed with indenopyraxole DIN-101312 | Descriptor: | 2-(4-(AMINOMETHYL)PIPERIDIN-1-YL)-N-(3_CYCLOHEXYL-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)ACETAMIDE, Cell division protein kinase 2 | Authors: | Muckelbauer, J. | Deposit date: | 2005-09-27 | Release date: | 2005-10-11 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Synthesis and Evaluation of Indenopyrazoles as Cyclin-Dependent Kinase Inhibitors. 3. Structure Activity Relationships at C3 J.Med.Chem., 45, 2002
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1FT4
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3BC5
| X-ray crystal structure of human ppar gamma with 2-(5-(3-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-2-phenyl-2h-1,2,3-triazol-4-yl)acetic acid | Descriptor: | (5-{3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzyl}-2-phenyl-2H-1,2,3-triazol-4-yl)acetic acid, Peroxisome proliferator-activated receptor gamma | Authors: | Muckelbauer, J.K. | Deposit date: | 2007-11-12 | Release date: | 2008-11-18 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Design, synthesis and structure-activity relationships of azole acids as novel, potent dual PPAR alpha/gamma agonists. Bioorg.Med.Chem.Lett., 19, 2009
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4HH4
| Structure of the CcbJ Methyltransferase from Streptomyces caelestis | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CcbJ, GLYCEROL, ... | Authors: | Bauer, J.A, Ondrovicova, G, Kutejova, E, Janata, J. | Deposit date: | 2012-10-09 | Release date: | 2013-10-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structure and possible mechanism of the CcbJ methyltransferase from Streptomyces caelestis. Acta Crystallogr.,Sect.D, 70, 2014
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4HGZ
| Structure of the CcbJ Methyltransferase from Streptomyces caelestis | Descriptor: | 1,2-ETHANEDIOL, CcbJ, LITHIUM ION, ... | Authors: | Bauer, J.A, Ondrovicova, G, Kutejova, E, Janata, J. | Deposit date: | 2012-10-09 | Release date: | 2013-10-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure and possible mechanism of the CcbJ methyltransferase from Streptomyces caelestis. Acta Crystallogr.,Sect.D, 70, 2014
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4HGY
| Structure of the CcbJ Methyltransferase from Streptomyces caelestis | Descriptor: | 1,2-ETHANEDIOL, CcbJ, SULFATE ION | Authors: | Bauer, J.A, Ondrovicova, G, Kutejova, E, Janata, J. | Deposit date: | 2012-10-09 | Release date: | 2013-10-30 | Last modified: | 2014-04-16 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structure and possible mechanism of the CcbJ methyltransferase from Streptomyces caelestis. Acta Crystallogr.,Sect.D, 70, 2014
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2B53
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2REW
| Crystal Structure of PPARalpha ligand binding domain with BMS-631707 | Descriptor: | (2S,3S)-1-(4-METHOXYPHENYL)-3-(3-(2-(5-METHYL-2-PHENYLOXAZOL-4-YL)ETHOXY)BENZYL)-4-OXOAZETIDINE-2-CARBOXYLIC ACID, N,N-BIS(3-D-GLUCONAMIDOPROPYL)DEOXYCHOLAMIDE, Peroxisome proliferator-activated receptor alpha | Authors: | Muckelbauer, J. | Deposit date: | 2007-09-27 | Release date: | 2007-11-27 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Discovery of Azetidinone Acids as Conformationally-Constrained Dual (alpha/gamma) PPAR Activators To be Published
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6HG7
| Crystal structure of a collagen II fragment containing the binding site of PEDF and COMP, (POG)4-LKG HRG FTG LQG-POG(4) | Descriptor: | Collagen alpha-1(II) chain, SULFATE ION | Authors: | Gebauer, J.M, Koehler, A, Dietmar, H, Gompert, M, Neundorf, I, Zaucke, F, Koch, M, Baumann, U. | Deposit date: | 2018-08-22 | Release date: | 2018-12-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | COMP and TSP-4 interact specifically with the novel GXKGHR motif only found in fibrillar collagens. Sci Rep, 8, 2018
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