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2F9V
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BU of 2f9v by Molmil
HCV NS3 protease domain with NS4a peptide and a ketoamide inhibitor with P1 and P2 cyclopropylalannines
Descriptor: (2S,8R,9S,15S)-15-CYCLOHEXYL-9,12-BIS(CYCLOPROPYLMETHYL)-8-HYDROXY-20-METHYL-4,7,11,14,17-PENTAOXO-2-PHENYL-18-OXA-3,6,10,12,13,16-HEXAAZAHENICOSAN-1-OIC ACID, NS3 protease/helicase, ZINC ION, ...
Authors:Bogen, S.L, Ruan, S, Liu, R, Agrawal, S, Pichardo, J, Prongay, A, Baroudy, B, Saksena, A, Girijavallabhan, V, Njoroge, F.G.
Deposit date:2005-12-06
Release date:2007-01-09
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Depeptidization efforts on P3-P2 a-ketoamide inhibitors of HCV NS3-4A serine protease: Effect on HCV replicon activity.
Bioorg.Med.Chem.Lett., 16, 2006
2KNE
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Calmodulin wraps around its binding domain in the plasma membrane CA2+ pump anchored by a novel 18-1 motif
Descriptor: ATPase, Ca++ transporting, plasma membrane 4, ...
Authors:Juranic, N, Atanasova, E, Filoteo, A.G, Macura, S, Prendergast, F.G, Penniston, J.T, Strehler, E.E.
Deposit date:2009-08-21
Release date:2009-11-24
Last modified:2024-05-08
Method:SOLUTION NMR
Cite:Calmodulin wraps around its binding domain in the plasma membrane Ca2+ pump anchored by a novel 18-1 motif.
J.Biol.Chem., 285, 2010
2F9U
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HCV NS3 protease domain with NS4a peptide and a ketoamide inhibitor with a P2 norborane
Descriptor: 1,1-DIMETHYLETHYL [1-CYCLOHEXYL-2-[3-[[[1-[2-[[2-[[2-(DIMETHYLAMINO)-2-OXO-1-PHENYLETHYL]AMINO]-2-OXOETHYL]AMINO]-1,2-DIOXOETHYL]PENTYL]AMINO]CARBONYL]-2-AZABICYCLO[2.2.1]HEPTAN-2-YL]-2-OXOETHYL]CARBAMATE, NS3 protease/helicase', ZINC ION, ...
Authors:Venkatraman, S, Njoroge, F.G, Wu, W, Girijavallabhan, V, Prongay, A.J, Butkiewicz, N, Pichardo, J.
Deposit date:2005-12-06
Release date:2006-06-06
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Novel Inhibitors of Hepatitis C NS3-NS4A Serine Protease Derived from 2-Aza-bicyclo[2.2.1]heptane-3-carboxylic acid.
Bioorg.Med.Chem.Lett., 16, 2006
1B2M
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BU of 1b2m by Molmil
THREE-DIMENSIONAL STRUCTURE OF RIBONULCEASE T1 COMPLEXED WITH AN ISOSTERIC PHOSPHONATE ANALOGUE OF GPU: ALTERNATE SUBSTRATE BINDING MODES AND CATALYSIS.
Descriptor: 5'-R(*GP*(U34))-3', RIBONUCLEASE T1
Authors:Arni, R.K, Watanabe, L, Ward, R.J, Kreitman, R.J, Kumar, K, Walz Jr, F.G.
Deposit date:1998-11-27
Release date:1999-03-25
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2 Å)
Cite:Three-dimensional structure of ribonuclease T1 complexed with an isosteric phosphonate substrate analogue of GpU: alternate substrate binding modes and catalysis.
Biochemistry, 38, 1999
2GVF
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HCV NS3-4A protease domain complexed with a macrocyclic ketoamide inhibitor, SCH419021
Descriptor: (6R,8S,11S)-11-CYCLOHEXYL-N-(1-{[(2-{[(1S)-2-(DIMETHYLAMINO)-2-OXO-1-PHENYLETHYL]AMINO}-2-OXOETHYL)AMINO](OXO)ACETYL}BUTYL)-10,13-DIOXO-2,5-DIOXA-9,12-DIAZATRICYCLO[14.3.1.1~6,9~]HENICOSA-1(20),16,18-TRIENE-8-CARBOXAMIDE, Polyprotein, ZINC ION, ...
Authors:Arasappan, A, Njoroge, F.G, Chen, K.X, Venkatraman, S, Parekh, T.N, Gu, H, Pichardo, J, Butkiewicz, N, Prongay, A, Madison, V, Girijavallabhan, V.
Deposit date:2006-05-02
Release date:2007-01-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:P2-P4 macrocyclic inhibitors of hepatitis C virus NS3-4A serine protease.
Bioorg.Med.Chem.Lett., 16, 2006
7P3U
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Chitin-active fungal AA11 LPMO
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Endoglucanase, putative
Authors:Rohr, A.K, Stoepamo, F.G, Eijsink, V.G.H.
Deposit date:2021-07-08
Release date:2022-07-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Characterization of a lytic polysaccharide monooxygenase from Aspergillus fumigatus shows functional variation among family AA11 fungal LPMOs.
J.Biol.Chem., 297, 2021
2OC7
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Structure of Hepatitis C Viral NS3 protease domain complexed with NS4A peptide and ketoamide SCH571696
Descriptor: BETA-MERCAPTOETHANOL, Hepatitis C Virus, TERT-BUTYL {(1S)-2-[(1R,2S,5R)-2-({[(1S)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIOXOPROPYL]AMINO}CARBONYL)-7,7-DIMETHYL-6-OXA-3-AZABICYCLO[3.2.0]HEPT-3-YL]-1-CYCLOHEXYL-2-OXOETHYL}CARBAMATE, ...
Authors:Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V.
Deposit date:2006-12-20
Release date:2007-07-31
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
2OBO
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Structure of HEPATITIS C VIRAL NS3 protease domain complexed with NS4A peptide and ketoamide SCH476776
Descriptor: BETA-MERCAPTOETHANOL, HCV NS3 protease, HCV NS4A peptide, ...
Authors:Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V.
Deposit date:2006-12-19
Release date:2007-07-31
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
2OBQ
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Discovery of the HCV NS3/4A Protease Inhibitor SCH503034. Key Steps in Structure-Based Optimization
Descriptor: Hepatitis C virus, ZINC ION
Authors:Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V.
Deposit date:2006-12-19
Release date:2007-07-31
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
2OC0
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Structure of NS3 complexed with a ketoamide inhibitor SCh491762
Descriptor: BETA-MERCAPTOETHANOL, Hepatitis C Virus, Hepatitis C virus, ...
Authors:Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V.
Deposit date:2006-12-20
Release date:2007-07-31
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
2OC8
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Structure of Hepatitis C Viral NS3 protease domain complexed with NS4A peptide and ketoamide SCH503034
Descriptor: BETA-MERCAPTOETHANOL, Hepatitis C virus, ZINC ION, ...
Authors:Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R.S, Arasappan, A, Bennett, F, Bogen, S.L, Chen, K, Jao, E, Liu, Y.T, Lovey, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V.
Deposit date:2006-12-20
Release date:2007-07-31
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.66 Å)
Cite:Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
2OC1
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Structure of the HCV NS3/4A Protease Inhibitor CVS4819
Descriptor: (2S)-({N-[(3S)-3-({N-[(2S,4E)-2-ISOPROPYL-7-METHYLOCT-4-ENOYL]-L-LEUCYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETI C ACID, Hepatitis C virus, ZINC ION
Authors:Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V.
Deposit date:2006-12-20
Release date:2007-07-31
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
7S49
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Crystal Structure of Inhibitor-bound Galactokinase
Descriptor: (4R)-2-[(1,3-benzoxazol-2-yl)amino]-4-(4-chloro-1H-pyrazol-5-yl)-4,6,7,8-tetrahydroquinazolin-5(1H)-one, Galactokinase, PHOSPHATE ION, ...
Authors:Whitby, F.G.
Deposit date:2021-09-08
Release date:2021-09-29
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure-Based Optimization of Small Molecule Human Galactokinase Inhibitors.
J.Med.Chem., 64, 2021
7S4C
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Crystal Structure of Inhibitor-bound Galactokinase
Descriptor: 2-({(4R)-4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl}amino)pyridine-4-carboxylic acid, Galactokinase, PHOSPHATE ION, ...
Authors:Whitby, F.G.
Deposit date:2021-09-08
Release date:2021-09-29
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure-Based Optimization of Small Molecule Human Galactokinase Inhibitors.
J.Med.Chem., 64, 2021
1QQQ
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CRYSTAL STRUCTURE ANALYSIS OF SER254 MUTANT OF ESCHERICHIA COLI THYMIDYLATE SYNTHASE
Descriptor: SULFATE ION, THYMIDYLATE SYNTHASE
Authors:Fantz, C, Shaw, D, Jennings, W, Forsthoefel, A, Kitchens, M, Phan, J, Minor, W, Lebioda, L, Berger, F.G, Spencer, H.T.
Deposit date:1999-06-07
Release date:1999-06-14
Last modified:2022-04-13
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Drug-resistant variants of Escherichia coli thymidylate synthase: effects of substitutions at Pro-254.
Mol.Pharmacol., 57, 2000
1QC7
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T. MARITIMA FLIG C-TERMINAL DOMAIN
Descriptor: PROTEIN (FLIG)
Authors:Lloyd, S.A, Whitby, F.G, Blair, D, Hill, C.P.
Deposit date:1999-05-18
Release date:1999-08-13
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure of the C-terminal domain of FliG, a component of the rotor in the bacterial flagellar motor
Nature, 400, 1999
6E93
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Crystal Structure of ZBTB38 C-terminal Zinc Fingers 6-9 in complex with methylated DNA
Descriptor: DNA (5'-D(*GP*CP*AP*CP*TP*CP*AP*TP*(DCM)P*GP*GP*(DCM)P*GP*CP*AP*GP*AP*C)-3'), DNA (5'-D(*GP*TP*CP*TP*GP*(DCM)P*GP*CP*(DCM)P*GP*AP*TP*GP*AP*GP*TP*GP*C)-3'), ZINC ION, ...
Authors:Hudson, N.O, Whitby, F.G, Buck-Koehntop, B.A.
Deposit date:2018-07-31
Release date:2018-11-07
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.747 Å)
Cite:Structural insights into methylated DNA recognition by the C-terminal zinc fingers of the DNA reader protein ZBTB38.
J. Biol. Chem., 293, 2018
6E94
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Crystal Structure of ZBTB38 C-terminal Zinc Fingers 6-9 K1055R in complex with methylated DNA
Descriptor: DNA (5'-D(*GP*CP*AP*CP*TP*CP*AP*TP*(DCM)P*GP*GP*(DCM)P*GP*CP*AP*GP*AP*C)-3'), DNA (5'-D(*GP*TP*CP*TP*GP*(DCM)P*GP*CP*(DCM)P*GP*AP*TP*GP*AP*GP*TP*GP*C)-3'), ZINC ION, ...
Authors:Hudson, N.O, Whitby, F.G, Buck-Koehntop, B.A.
Deposit date:2018-07-31
Release date:2018-11-07
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.594 Å)
Cite:Structural insights into methylated DNA recognition by the C-terminal zinc fingers of the DNA reader protein ZBTB38.
J. Biol. Chem., 293, 2018
8UC6
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BU of 8uc6 by Molmil
Calpain-7:IST1 Complex
Descriptor: Calpain-7, IST1 homolog
Authors:Paine, E, Whitby, F.G, Hill, C.P, Sunquist, W.I.
Deposit date:2023-09-25
Release date:2023-10-25
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (2.701 Å)
Cite:The Calpain-7 protease functions together with the ESCRT-III protein IST1 within the midbody to regulate the timing and completion of abscission.
Elife, 12, 2023
8V14
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Structure of NRAP-1 and its role in NMDAR signaling
Descriptor: CALCIUM ION, NMDA receptor auxiliary protein
Authors:Whitby, F.G, Goodell, D.J, Maricq, A.V, Hill, C.P.
Deposit date:2023-11-19
Release date:2024-01-31
Last modified:2024-08-21
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Mechanistic and structural studies reveal NRAP-1-dependent coincident activation of NMDARs.
Cell Rep, 43, 2024
2A4R
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BU of 2a4r by Molmil
HCV NS3 Protease Domain with a Ketoamide Inhibitor Covalently bound.
Descriptor: NS3 protease/helicase, Ns4a peptide, ZINC ION, ...
Authors:Bogen, S, Saksena, A.K, Arasappan, A, Gu, H, Njoroge, F.G, Girijavallabhan, V, Pichardo, J, Butkiewicz, N, Prongay, A, Madison, V.
Deposit date:2005-06-29
Release date:2006-07-04
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Hepatitis C Virus NS3-4A serine protease inhibitors: Use of a P2-P1 cyclopropyl alanine combination for improved potency.
Bioorg.Med.Chem.Lett., 15, 2005
2A4Q
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HCV NS3 protease with NS4a peptide and a covalently bound macrocyclic ketoamide compound.
Descriptor: (2R)-({N-[(3S)-3-({[(3S,6S)-6-CYCLOHEXYL-5,8-DIOXO-4,7-DIAZABICYCLO[14.3.1]ICOSA-1(20),16,18-TRIEN-3-YL]CARBONYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETIC ACID, BETA-MERCAPTOETHANOL, NS3 protease/helicase', ...
Authors:Chen, K.X, Njoroge, F.G, Prongay, A, Pichardo, J, Madison, V, Girijavallabhan, V.
Deposit date:2005-06-29
Release date:2006-07-04
Last modified:2021-10-20
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Synthesis and Biological Activity of Macrocyclic Inhibitors of Hepatitis C Virus (HCV) NS3 Protease
Bioorg.Med.Chem.Lett., 15, 2005
1C1G
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CRYSTAL STRUCTURE OF TROPOMYOSIN AT 7 ANGSTROMS RESOLUTION IN THE SPERMINE-INDUCED CRYSTAL FORM
Descriptor: TROPOMYOSIN
Authors:Whitby, F.G, Phillips Jr, G.N.
Deposit date:1999-07-22
Release date:2000-02-11
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (7 Å)
Cite:Crystal structure of tropomyosin at 7 Angstroms resolution.
Proteins, 38, 2000
7JX4
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Crystal Structure of N-Lysine Peptoid-modified Collagen Triple Helix
Descriptor: Collagen mimetic peptide with N-Lysine guest
Authors:Yu, M.S, Whitby, F.G, Hill, C.P, Kessler, J.L, Yang, L.D.
Deposit date:2020-08-26
Release date:2021-07-21
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (0.95 Å)
Cite:Peptoid Residues Make Diverse, Hyperstable Collagen Triple-Helices.
J.Am.Chem.Soc., 143, 2021
7JX5
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Crystal Structure of N-Phenylalanine Peptoid-modified Collagen Triple Helix
Descriptor: Collagen mimetic peptide with N-Phenylalanine guest
Authors:Yu, M.S, Whitby, F.G, Hill, C.P, Kessler, J.L, Yang, L.D.
Deposit date:2020-08-26
Release date:2021-07-21
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Peptoid Residues Make Diverse, Hyperstable Collagen Triple-Helices
J.Am.Chem.Soc., 143, 2021

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