3V3M
 
 | | Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV) 3CL Protease in Complex with N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide inhibitor. | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide | | Authors: | Jacobs, J, Grum-Tokars, V, Zhou, Y, Turlington, M, Saldanha, S.A, Chase, P, Eggler, A, Dawson, E.S, Baez-Santos, Y.M, Tomar, S, Mielech, A.M, Baker, S.C, Lindsley, C.W, Hodder, P, Mesecar, A, Stauffer, S.R. | | Deposit date: | 2011-12-13 | | Release date: | 2013-01-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Discovery, Synthesis, And Structure-Based Optimization of a Series of N-(tert-Butyl)-2-(N-arylamido)-2-(pyridin-3-yl) Acetamides (ML188) as Potent Noncovalent Small Molecule Inhibitors of the Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV) 3CL Protease.
J.Med.Chem., 56, 2013
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4WEB
 | | Structure of the core ectodomain of the hepatitis C virus envelope glycoprotein 2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, FORMAMIDE, Mouse Fab Heavy Chain, ... | | Authors: | Khan, A.G, Whidby, J, Miller, M.T, Scarborough, H, Zatorski, A.V, Cygan, A, Price, A.A, Yost, S.A, Bohannon, C.D, Jacob, J, Grakoui, A, Marcotrigiano, J. | | Deposit date: | 2014-09-09 | | Release date: | 2014-12-17 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of the core ectodomain of the hepatitis C virus envelope glycoprotein 2.
Nature, 509, 2014
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3BM9
 | | Discovery of Benzisoxazoles as Potent Inhibitors of Chaperone Hsp90 | | Descriptor: | 4-bromo-6-(6-hydroxy-1,2-benzisoxazol-3-yl)benzene-1,3-diol, Heat shock protein HSP 90-alpha | | Authors: | Gopalsamy, A, Shi, M, Vogan, E.M, Golas, J, Jacob, J, Johnson, J, Lee, F, Nilakantan, R, Peterson, R, Svenson, K, Tam, M.S, Wen, Y, Chopra, R, Ellingboe, J, Arndt, K, Boschelli, F. | | Deposit date: | 2007-12-12 | | Release date: | 2008-07-08 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of benzisoxazoles as potent inhibitors of chaperone heat shock protein 90.
J.Med.Chem., 51, 2008
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3BMY
 | | Discovery of Benzisoxazoles as Potent Inhibitors of Chaperone Hsp90 | | Descriptor: | 4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol, Heat shock protein HSP 90-alpha | | Authors: | Gopalsamy, A, Shi, M, Vogan, E.M, Golas, J, Jacob, J, Johnson, J, Lee, F, Nilakantan, R, Peterson, R, Svenson, K, Tam, M.S, Wen, Y, Chopra, R, Ellingboe, J, Arndt, K, Boschelli, F. | | Deposit date: | 2007-12-13 | | Release date: | 2008-07-08 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of benzisoxazoles as potent inhibitors of chaperone heat shock protein 90.
J.Med.Chem., 51, 2008
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2HLI
 | | Solution structure of Crotonaldehyde-Derived N2-[3-Oxo-1(S)-methyl-propyl]-dG DNA Adduct in the 5'-CpG-3' Sequence | | Descriptor: | DNA dodecamer, DNA dodecamer with S-crotonaldehyde adduct | | Authors: | Cho, Y.-J, Wang, H, Kozekov, I.D, Kurtz, A.J, Jacob, J, Voehler, M, Smith, J, Harris, T.M, Rizzo, C.J, Stone, M.P. | | Deposit date: | 2006-07-07 | | Release date: | 2006-09-19 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Orientation of the Crotonaldehyde-Derived N(2)-[3-Oxo-1(S)-methyl-propyl]-dG DNA Adduct Hinders Interstrand Cross-Link Formation in the 5'-CpG-3' Sequence
Chem.Res.Toxicol., 19, 2006
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1RL1
 | | Solution structure of human Sgt1 CS domain | | Descriptor: | Suppressor of G2 allele of SKP1 homolog | | Authors: | Lee, Y.-T, Jacob, J, Michowski, W, Nowotny, M, Kuznicki, J, Chazin, W.J. | | Deposit date: | 2003-11-24 | | Release date: | 2004-05-04 | | Last modified: | 2022-03-02 | | Method: | SOLUTION NMR | | Cite: | Human Sgt1 Binds HSP90 through the CHORD-Sgt1 Domain and Not the Tetratricopeptide Repeat Domain
J.Biol.Chem., 279, 2004
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2KDY
 | | NMR structure of LP2086-B01 | | Descriptor: | Factor H binding protein variant B01_001 | | Authors: | Mascioni, A, Bentley, B.E, Camarda, R, Dilts, D.A, Fink, P, Gusarova, V, Hoiseth, S, Jacob, J, Lin, S.L, Malakian, K, McNeil, L.K, Mininni, T, Moy, F, Murphy, E, Novikova, E, Sigethy, S, Wen, Y, Zlotnick, G.W, Tsao, D.H.H. | | Deposit date: | 2009-01-20 | | Release date: | 2009-02-17 | | Last modified: | 2022-03-16 | | Method: | SOLUTION NMR | | Cite: | Structural Basis for the Immunogenic Properties of the Meningococcal Vaccine Candidate LP2086.
J.Biol.Chem., 284, 2009
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1D8V
 | | THE RESTRAINED AND MINIMIZED AVERAGE NMR STRUCTURE OF MAP30. | | Descriptor: | ANTI-HIV AND ANTI-TUMOR PROTEIN MAP30 | | Authors: | Wang, Y.-X, Neamati, N, Jacob, J, Palmer, I, Stahl, S.J. | | Deposit date: | 1999-10-26 | | Release date: | 1999-11-19 | | Last modified: | 2022-02-16 | | Method: | SOLUTION NMR | | Cite: | Solution structure of anti-HIV-1 and anti-tumor protein MAP30: structural insights into its multiple functions.
Cell(Cambridge,Mass.), 99, 1999
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4AUC
 | | Bovine chymosin in complex with Pepstatin A | | Descriptor: | 1,2-ETHANEDIOL, CADMIUM ION, CHYMOSIN, ... | | Authors: | Langholm Jensen, J, Navarro Poulsen, J.C, Jacobsen, J, van den Brink, J.M, Qvist, K.B, Larsen, S. | | Deposit date: | 2012-05-16 | | Release date: | 2013-05-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The Structure of Bovine Chymosin in Complex with Pepstatin A
To be Published
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2OUL
 | | The Structure of Chagasin in Complex with a Cysteine Protease Clarifies the Binding Mode and Evolution of a New Inhibitor Family | | Descriptor: | Chagasin, Falcipain 2 | | Authors: | Wang, S.X, Chand, K, Huang, R, Whisstock, J, Jacobelli, J, Fletterick, R.J, Rosenthal, P.J, McKerrow, J.H. | | Deposit date: | 2007-02-11 | | Release date: | 2008-02-26 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The structure of chagasin in complex with a cysteine protease clarifies the binding mode and evolution of an inhibitor family.
Structure, 15, 2007
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5EHR
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3RM4
 | | AMCase in complex with Compound 1 | | Descriptor: | 5-{4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl}-4H-1,2,4-triazol-3-amine, Acidic mammalian chitinase | | Authors: | Olland, A. | | Deposit date: | 2011-04-20 | | Release date: | 2011-08-24 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Identification and Characterization of Acidic Mammalian Chitinase Inhibitors
J.Med.Chem., 53, 2010
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3RM8
 | | AMCase in complex with Compound 2 | | Descriptor: | 2-methyl-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1H-indole, Acidic mammalian chitinase | | Authors: | Olland, A. | | Deposit date: | 2011-04-20 | | Release date: | 2011-08-24 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Identification and Characterization of Acidic Mammalian Chitinase Inhibitors
J.Med.Chem., 53, 2010
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3RME
 | | AMCase in complex with Compound 5 | | Descriptor: | Acidic mammalian chitinase, GLYCEROL, N-ethyl-2-(4-methylpiperazin-1-yl)pyridine-3-carboxamide | | Authors: | Olland, A. | | Deposit date: | 2011-04-20 | | Release date: | 2011-08-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Identification and Characterization of Acidic Mammalian Chitinase Inhibitors
J.Med.Chem., 53, 2010
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3RM9
 | | AMCase in complex with Compound 3 | | Descriptor: | 4-(4-chlorophenyl)piperazine-1-carboximidamide, Acidic mammalian chitinase | | Authors: | Olland, A. | | Deposit date: | 2011-04-20 | | Release date: | 2011-08-24 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Identification and Characterization of Acidic Mammalian Chitinase Inhibitors
J.Med.Chem., 53, 2010
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4MTA
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4ZIA
 | | Crystal Structure of STAT3 N-terminal domain | | Descriptor: | FORMIC ACID, MAGNESIUM ION, NICKEL (II) ION, ... | | Authors: | Hu, T, Chopra, R. | | Deposit date: | 2015-04-28 | | Release date: | 2015-07-29 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Impact of the N-Terminal Domain of STAT3 in STAT3-Dependent Transcriptional Activity.
Mol.Cell.Biol., 35, 2015
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4MDS
 | | Discovery of N-(benzo[1,2,3]triazol-1-yl)-N-(benzyl)acetamido)phenyl) carboxamides as severe acute respiratory syndrome coronavirus (SARS-CoV) 3CLpro inhibitors: identification of ML300 and non-covalent nanomolar inhibitors with an induced-fit binding | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-[(2-methylbutan-2-yl)amino]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethyl]acetamide | | Authors: | Mesecar, A.D, Grum-Tokars, V. | | Deposit date: | 2013-08-23 | | Release date: | 2013-10-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.598 Å) | | Cite: | Discovery of N-(benzo[1,2,3]triazol-1-yl)-N-(benzyl)acetamido)phenyl) carboxamides as severe acute respiratory syndrome coronavirus (SARS-CoV) 3CLpro inhibitors: Identification of ML300 and noncovalent nanomolar inhibitors with an induced-fit binding.
Bioorg.Med.Chem.Lett., 23, 2013
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3BTP
 | | Crystal structure of Agrobacterium tumefaciens VirE2 in complex with its chaperone VirE1: a novel fold and implications for DNA binding | | Descriptor: | AMMONIUM ION, DI(HYDROXYETHYL)ETHER, Protein virE1, ... | | Authors: | Dym, O, Albeck, S, Unger, T, Elbaum, M, Israel Structural Proteomics Center (ISPC) | | Deposit date: | 2007-12-30 | | Release date: | 2008-08-19 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of the Agrobacterium virulence complex VirE1-VirE2 reveals a flexible protein that can accommodate different partners.
Proc.Natl.Acad.Sci.Usa, 105, 2008
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4N7E
 | | Crystal structure of the Vps10p domain of human sortilin/NTS3 in complex with AF38469 | | Descriptor: | 2-[(6-methylpyridin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Sortilin, ... | | Authors: | Andersen, J.L, Strandbygaard, D, Thirup, S. | | Deposit date: | 2013-10-15 | | Release date: | 2014-01-22 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The identification of AF38469: An orally bioavailable inhibitor of the VPS10P family sorting receptor Sortilin.
Bioorg.Med.Chem.Lett., 24, 2014
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