Author results

5H0I
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NAME TO BE RELEASED WHEN PUBLISHED
Descriptor:Asparaginyl endopeptidase
Authors:Yang, R., Wong, Y.H., Lescar, J., Wu, B.
Deposit date:2016-10-04
Release date:2017-03-29
Last modified:2017-05-03
Method:X-RAY DIFFRACTION (2.56 Å)
Cite:Engineering a Catalytically Efficient Recombinant Protein Ligase
J. Am. Chem. Soc., 139, 2017
6BZ9
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CRYSTAL STRUCTURE OF HUMAN CASPASE-1 IN COMPLEX WITH AC-FLTD-CMK
Descriptor:Caspase-1, Ac-FLTD-CMK, DI(HYDROXYETHYL)ETHER
Authors:Xiao, T.S., Yang, J., Liu, Z., Wang, C., Yang, R.
Deposit date:2017-12-22
Release date:2018-06-13
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (1.796 Å)
Cite:Mechanism of gasdermin D recognition by inflammatory caspases and their inhibition by a gasdermin D-derived peptide inhibitor.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
1MWN
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SOLUTION NMR STRUCTURE OF S100B BOUND TO THE HIGH-AFFINITY TARGET PEPTIDE TRTK-12
Descriptor:S-100 protein, beta chain, F-actin capping protein alpha-1 subunit, ...
Authors:Inman, K.G., Yang, R., Rustandi, R.R., Miller, K.E., Baldisseri, D.M., Weber, D.J.
Deposit date:2002-09-30
Release date:2002-12-18
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Solution NMR structure of S100B bound to the high-affinity target peptide TRTK-12
J.Mol.Biol., 324, 2002
3PKN
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CRYSTAL STRUCTURE OF MLLE DOMAIN OF POLY(A) BINDING PROTEIN IN COMPLEX WITH PAM2 MOTIF OF LA-RELATED PROTEIN 4 (LARP4)
Descriptor:Polyadenylate-binding protein 1, La-related protein 4, SULFATE ION, ...
Authors:Xie, J., Kozlov, G., Gehring, K.
Deposit date:2010-11-11
Release date:2011-01-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:La-Related Protein 4 Binds Poly(A), Interacts with the Poly(A)-Binding Protein MLLE Domain via a Variant PAM2w Motif, and Can Promote mRNA Stability.
Mol.Cell.Biol., 31, 2011
2OBO
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STRUCTURE OF HEPATITIS C VIRAL NS3 PROTEASE DOMAIN COMPLEXED WITH NS4A PEPTIDE AND KETOAMIDE SCH476776
Descriptor:HCV NS3 protease, HCV NS4A peptide, 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:2012-12-26
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:2017-10-18
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:Hepatitis C Virus, 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:2012-02-22
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
2OC1
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STRUCTURE OF THE HCV NS3/4A PROTEASE INHIBITOR CVS4819
Descriptor:Hepatitis C virus, ZINC ION, (2S)-({N-[(3S)-3-({N-[(2S,4E)-2-ISOPROPYL-7-METHYLOCT-4-ENOYL]-L-LEUCYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETIC ACID
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:2018-04-04
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
2OC7
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STRUCTURE OF HEPATITIS C VIRAL NS3 PROTEASE DOMAIN COMPLEXED WITH NS4A PEPTIDE AND KETOAMIDE SCH571696
Descriptor:Hepatitis C Virus, ZINC ION, BETA-MERCAPTOETHANOL, ...
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:2012-02-22
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
6N9N
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CRYSTAL STRUCTURE OF MURINE GSDMD
Descriptor:Gasdermin-D
Authors:Liu, Z., Wang, C., Yang, J., Xiao, T.S.
Deposit date:2018-12-03
Release date:2019-06-05
Last modified:2019-07-31
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Crystal Structures of the Full-Length Murine and Human Gasdermin D Reveal Mechanisms of Autoinhibition, Lipid Binding, and Oligomerization.
Immunity, 51, 2019
6N9O
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CRYSTAL STRUCTURE OF HUMAN GSDMD
Descriptor:Gasdermin-D
Authors:Liu, Z., Wang, C., Yang, J., Xiao, T.S.
Deposit date:2018-12-03
Release date:2019-06-05
Last modified:2019-07-31
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Crystal Structures of the Full-Length Murine and Human Gasdermin D Reveal Mechanisms of Autoinhibition, Lipid Binding, and Oligomerization.
Immunity, 51, 2019
5U1C
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STRUCTURE OF TETRAMERIC HIV-1 STRAND TRANSFER COMPLEX INTASOME
Descriptor:HIV-1 Integrase, Sso7d chimera, DNA (11-MER), ...
Authors:Lyumkis, D., Passos, D.
Deposit date:2016-11-28
Release date:2017-01-11
Last modified:2017-09-13
Method:ELECTRON MICROSCOPY (3.9 Å)
Cite:Cryo-EM structures and atomic model of the HIV-1 strand transfer complex intasome.
Science, 355, 2017
2KOD
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A HIGH-RESOLUTION NMR STRUCTURE OF THE DIMERIC C-TERMINAL DOMAIN OF HIV-1 CA
Descriptor:HIV-1 CA C-terminal domain
Authors:Byeon, I.-J.L., Jung, J., Ahn, J., concel, J., Gronenborn, A.M.
Deposit date:2009-09-18
Release date:2009-11-24
Last modified:2012-03-21
Method:SOLUTION NMR
Cite:Structural convergence between Cryo-EM and NMR reveals intersubunit interactions critical for HIV-1 capsid function.
Cell(Cambridge,Mass.), 139, 2009
3NTE
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CRYSTAL STRUCTURE OF THE WILD-TYPE FULL-LENGTH HIV-1 CAPSID PROTEIN
Descriptor:HIV-1 capsid protein, IODIDE ION, Tri-iodode Anion, ...
Authors:Betts, L., Yeh, J.I.
Deposit date:2010-07-03
Release date:2010-12-01
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structure of the HIV-1 full-length capsid protein in a conformationally trapped unassembled state induced by small-molecule binding.
J.Mol.Biol., 406, 2011
4Y73
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CRYSTAL STRUCTURE OF IRAK4 KINASE DOMAIN WITH INHIBITOR
Descriptor:Interleukin-1 receptor-associated kinase 4, 5-{[(1R,2S)-2-aminocyclohexyl]amino}-N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
Authors:Lesburg, C.A.
Deposit date:2015-02-13
Release date:2015-05-20
Last modified:2015-07-15
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Discovery of 5-Amino-N-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide Inhibitors of IRAK4.
Acs Med.Chem.Lett., 6, 2015
5E9A
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CRYSTAL STRUCTURE ANALYSIS OF THE COLD-ADAMPED BETA-GALACTOSIDASE FROM RAHNELLA SP. R3
Descriptor:Beta-galactosidase, ZINC ION, ACETATE ION
Authors:Zhang, Y.Z., Fan, Y.T.
Deposit date:2015-10-14
Release date:2016-10-26
Last modified:2019-01-16
Method:X-RAY DIFFRACTION (2.561 Å)
Cite:Cloning, expression and structural stability of a cold-adapted beta-galactosidase from Rahnella sp. R3.
Protein Expr.Purif., 115, 2015
5KF4
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CRYSTAL STRUCTURE OF FN3 DOMAIN (RESIDUES P368-P466) OF HUMAN COLLAGEN XX
Descriptor:Collagen alpha-1(XX) chain
Authors:Xie, Y., Cheng, Z., Zhao, J.
Deposit date:2016-06-12
Release date:2016-07-06
Last modified:2017-12-27
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal structure of the second fibronectin type III (FN3) domain from human collagen alpha 1 type XX
Acta Crystallogr F Struct Biol Commun, 73, 2017
5T1S
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IRAK4 KINASE - COMPOUND 1 CO-STRUCTURE
Descriptor:Interleukin-1 receptor-associated kinase 4, 5-[3-(3,5-dimethylphenyl)-4-[4-(methylamino)butyl]quinolin-6-yl]pyridin-3-ol
Authors:Fischmann, T.O.
Deposit date:2016-08-22
Release date:2017-05-03
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Identification of quinazoline based inhibitors of IRAK4 for the treatment of inflammation.
Bioorg. Med. Chem. Lett., 27, 2017
5T1T
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IRAK4 KINASE - COMPOUND 1 CO-STRUCTURE
Descriptor:Interleukin-1 receptor-associated kinase 4, ~{N},~{N}-dimethyl-4-(6-nitroquinazolin-4-yl)oxy-cyclohexan-1-amine
Authors:Fischmann, T.O.
Deposit date:2016-08-22
Release date:2017-05-03
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Identification of quinazoline based inhibitors of IRAK4 for the treatment of inflammation.
Bioorg. Med. Chem. Lett., 27, 2017
5YRN
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STRUCTURE OF RIP2 CARD DOMAIN
Descriptor:Receptor-interacting serine/threonine-protein kinase 2
Authors:Wu, B., Gong, Q.
Deposit date:2017-11-09
Release date:2018-11-14
Last modified:2019-05-29
Method:ELECTRON MICROSCOPY (4.1 Å)
Cite:Structural basis of RIP2 activation and signaling.
Nat Commun, 9, 2018