6NAO
 
 | | Discovery of a high affinity inhibitor of cGAS | | Descriptor: | (1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid, CYCLIC GMP-AMP SYNTHASE, ZINC ION | | Authors: | Hall, J. | | Deposit date: | 2018-12-06 | | Release date: | 2018-12-19 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3.23 Å) | | Cite: | Discovery of PF-06928215 as a high affinity inhibitor of cGAS enabled by a novel fluorescence polarization assay.
PLoS ONE, 12, 2017
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6NFG
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6NFO
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3L9K
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3L7H
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5V8O
 | | Discovery of a high affinity inhibitor of cGAS | | Descriptor: | 5-phenyltetrazolo[1,5-a]pyrimidin-7-ol, Cyclic GMP-AMP synthase, ZINC ION | | Authors: | Hall, J. | | Deposit date: | 2017-03-22 | | Release date: | 2017-09-27 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Discovery of PF-06928215 as a high affinity inhibitor of cGAS enabled by a novel fluorescence polarization assay.
PLoS ONE, 12, 2017
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6WJG
 | | PKA RIIbeta holoenzyme with DnaJB1-PKAc fusion in fibrolamellar hepatoceullar carcinoma | | Descriptor: | DnaJ homolog subfamily B member 1, cAMP-dependent protein kinase catalytic subunit alpha fusion, cAMP-dependent protein kinase type II-beta regulatory subunit | | Authors: | Lu, T.-W, Aoto, P.C, Weng, J.-H, Nielsen, C, Cash, J.N, Hall, J, Zhang, P, Simon, S.M, Cianfrocco, M.A, Taylor, S.S. | | Deposit date: | 2020-04-13 | | Release date: | 2020-12-02 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (6.2 Å) | | Cite: | Structural analyses of the PKA RII beta holoenzyme containing the oncogenic DnaJB1-PKAc fusion protein reveal protomer asymmetry and fusion-induced allosteric perturbations in fibrolamellar hepatocellular carcinoma.
Plos Biol., 18, 2020
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6WJF
 | | PKA RIIbeta holoenzyme with DnaJB1-PKAc fusion in fibrolamellar hepatoceullar carcinoma | | Descriptor: | DnaJ homolog subfamily B member 1,cAMP-dependent protein kinase catalytic subunit alpha fusion, cAMP-dependent protein kinase type II-beta regulatory subunit | | Authors: | Lu, T.-W, Aoto, P.C, Weng, J.-H, Nielsen, C, Cash, J.N, Hall, J, Zhang, P, Simon, S.M, Cianfrocco, M.A, Taylor, S.S. | | Deposit date: | 2020-04-13 | | Release date: | 2020-12-02 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (7.5 Å) | | Cite: | Structural analyses of the PKA RII beta holoenzyme containing the oncogenic DnaJB1-PKAc fusion protein reveal protomer asymmetry and fusion-induced allosteric perturbations in fibrolamellar hepatocellular carcinoma.
Plos Biol., 18, 2020
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8PXS
 | | Short RNA binding to peptide amyloids | | Descriptor: | RNA (5'-R(P*GP*UP*CP*A)-3'), VAL-ALA-GLN-ALA-GLN-ILE-ASN-ILE | | Authors: | Rout, S.K, Cadalbert, R, Schroder, N, Wiegand, T, Zehnder, J, Gampp, O, Guntert, P, Kringler, D, Kreutz, C, Knorlein, A, Hall, J, Greenwald, J, Riek, R. | | Deposit date: | 2023-07-24 | | Release date: | 2023-10-18 | | Last modified: | 2024-10-16 | | Method: | SOLID-STATE NMR | | Cite: | An Analysis of Nucleotide-Amyloid Interactions Reveals Selective Binding to Codon-Sized RNA.
J.Am.Chem.Soc., 145, 2023
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4WZ6
 | | Human CFTR aa389-678 (NBD1), deltaF508 with three solubilizing mutations, bound ATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION | | Authors: | Byrnes, L.J, Hall, J. | | Deposit date: | 2014-11-18 | | Release date: | 2015-11-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Binding screen for cystic fibrosis transmembrane conductance regulator correctors finds new chemical matter and yields insights into cystic fibrosis therapeutic strategy.
Protein Sci., 25, 2016
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2MXY
 | | Solution structure of hnRNP C RRM in complex with 5'-AUUUUUC-3' RNA | | Descriptor: | 5'-R(*AP*UP*UP*UP*UP*UP*C)-3', Heterogeneous nuclear ribonucleoproteins C1/C2 | | Authors: | Cienikova, Z, Damberger, F.F, Hall, J, Allain, F.H.-T, Maris, C. | | Deposit date: | 2015-01-19 | | Release date: | 2015-02-25 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Structural and mechanistic insights into poly(uridine) tract recognition by the hnRNP C RNA recognition motif.
J.Am.Chem.Soc., 136, 2014
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2MZ1
 | | Solution structure of hnRNP C RRM in complex with 5'-UUUUC-3' RNA | | Descriptor: | 5'-R(*UP*UP*UP*UP*C)-3', Heterogeneous nuclear ribonucleoproteins C1/C2 | | Authors: | Cienikova, Z, Damberger, F.F, Hall, J, Allain, F.H.-T, Maris, C. | | Deposit date: | 2015-02-05 | | Release date: | 2015-04-08 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Structural and mechanistic insights into poly(uridine) tract recognition by the hnRNP C RNA recognition motif.
J.Am.Chem.Soc., 136, 2014
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4RVM
 | | CHK1 kinase domain with diazacarbazole compound 19 | | Descriptor: | 3-[4-(piperidin-1-ylmethyl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile, Serine/threonine-protein kinase Chk1 | | Authors: | Gazzard, L, Blackwood, E, Burton, B, Chapman, K, Chen, H, Crackett, P, Drobnick, J, Ellwood, C, Epler, J, Flagella, M, Goodacre, S, Halladay, J, Hunt, H, Kintz, S, Lyssikatos, J, MacLeod, C, Ramiscal, S, Schmidt, S, Seward, E, Wiesmann, C, Williams, K, Wu, P, Yee, S, Yen, I, Malek, S. | | Deposit date: | 2014-11-26 | | Release date: | 2015-06-03 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Mitigation of Acetylcholine Esterase Activity in the 1,7-Diazacarbazole Series of Inhibitors of Checkpoint Kinase 1.
J.Med.Chem., 58, 2015
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8SH4
 | | Crystal structure of the tRNA (m1G37) methyltransferase apoenzyme from Anaplasma phagocytophilum | | Descriptor: | GLYCEROL, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Jannotta, C, Edele, D, Levanti, D, Carson, M, Prucha, G, Caesar, J, Picchiello, C, Collins, K, Garland, E, Handley-Pendleton, J, Hernandez, V, Leffler, S, Williams, D, Stojanoff, V, Perez, A, Halloran, J, Bolen, R. | | Deposit date: | 2023-04-13 | | Release date: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal structure of the m1G37 tRNA methyltransferase apoenzyme from Anaplasma phagocytophilum
To Be Published
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6PEY
 | | MTHFR with mutation Asp120Ala | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Methylenetetrahydrofolate reductase | | Authors: | Gallagher, E.L, Gurney, L.A, Frasco, F.G, Trimmer, E, Bolen, R.L, Collins, K, Garland, E, Halloran, J, Handley-Pendelton, J, Hernandez, V, Leffler, S, Perez, A, Soares, A, Stojanoff, V, Williams, D. | | Deposit date: | 2019-06-21 | | Release date: | 2019-09-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.88 Å) | | Cite: | Examination of Asp120Ala a Chemically Important Novel Mutation in the Enzyme Mthylenetetrahydrofolate Reductase
To be published
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4GVJ
 | | Tyk2 (JH1) in complex with adenosine di-phosphate | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Non-receptor tyrosine-protein kinase TYK2 | | Authors: | Liang, J, Abbema, A.V, Bao, L, Barrett, K, Beresini, M, Berezhkovskiy, L, Blair, W, Chang, C, Driscoll, J, Eigenbrot, C, Ghilardi, N, Gibbons, P, Halladay, J, Johnson, A, Kohli, P.B, Lai, Y, Liimatta, M, Mantik, P, Menghrajani, K, Murray, J, Sambrone, A, Shao, Y, Shia, S, Shin, Y, Smith, J, Sohn, S, Stanley, M, Tsui, V, Ultsch, M, Wu, L, Zhang, B, Magnuson, S. | | Deposit date: | 2012-08-30 | | Release date: | 2013-08-14 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Lead identification of novel and selective TYK2 inhibitors.
Eur.J.Med.Chem., 67, 2013
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1LR5
 | | Crystal structure of auxin binding protein | | Descriptor: | Auxin binding protein 1, ZINC ION, alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Woo, E.J, Marshall, J, Bauley, J, Chen, J.-G, Venis, M, Napier, R.M, Pickersgill, R.W. | | Deposit date: | 2002-05-14 | | Release date: | 2002-06-19 | | Last modified: | 2021-11-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of auxin-binding protein 1 in complex with auxin.
EMBO J., 21, 2002
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1B2I
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1LRH
 | | Crystal structure of auxin-binding protein 1 in complex with 1-naphthalene acetic acid | | Descriptor: | NAPHTHALEN-1-YL-ACETIC ACID, ZINC ION, alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Woo, E.J, Marshall, J, Bauly, J, Chen, J.-G, Venis, M, Napier, R.M, Pickersgill, R.W. | | Deposit date: | 2002-05-15 | | Release date: | 2002-06-19 | | Last modified: | 2021-11-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of auxin-binding protein 1 in complex with auxin.
EMBO J., 21, 2002
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7REY
 | | MYCOBACTERIUM ABSCESSUS TRNA METHYLTRANSFERASE IN APO FORM | | Descriptor: | SODIUM ION, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Prucha, G.R, Ismail, M, Suske, A, Das, B, Oz, M, Perez, A, Bolen, R, Jayaraman, S, Stojanoff, V, Halloran, J. | | Deposit date: | 2021-07-13 | | Release date: | 2023-01-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Crystal structure of divalent Mg2+ dependent Mycobacterium abscessus tRNA (m1 G37) Methyltransferase (TrmD)
To Be Published
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7RF0
 | | MYCOBACTERIUM ABSCESSUS TRNA METHYLTRANSFERASE IN COMPLEX WITH S-ADENOSYL-L-HOMOCYSTEINE AND MAGNESIUM | | Descriptor: | MAGNESIUM ION, S-ADENOSYL-L-HOMOCYSTEINE, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Prucha, G.R, Ismail, M, Suske, A, Das, B, Oz, M, Perez, A, Bolen, R, Jayaraman, S, Stojanoff, V, Halloran, J. | | Deposit date: | 2021-07-13 | | Release date: | 2023-01-18 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Crystal structure of divalent Mg+2 dependent Mycobacterium abscessus tRNA (m1 G37) Methyltransferase (TrmD)
To Be Published
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7REZ
 | | MYCOBACTERIUM ABSCESSUS TRNA METHYLTRANSFERASE IN COMPLEX WITH S-ADENOSYL-L-HOMOCYSTEINE | | Descriptor: | S-ADENOSYL-L-HOMOCYSTEINE, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Prucha, G.R, Ismail, M, Suske, A, Das, B, Oz, M, Perez, A, Bolen, R, Jayaraman, S, Stojanoff, V, Halloran, J. | | Deposit date: | 2021-07-13 | | Release date: | 2023-01-18 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Crystal structure of divalent Mg+2 dependent Mycobacterium abscessus tRNA (m1 G37) Methyltransferase (TrmD)
To Be Published
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1RGR
 | | Cyclic Peptides Targeting PDZ Domains of PSD-95: Structural Basis for Enhanced Affinity and Enzymatic Stability | | Descriptor: | BETA-ALANINE, Presynaptic density protein 95, postsynaptic protein CRIPT peptide | | Authors: | Piserchio, A, Salinas, G.D, Li, T, Marshall, J, Spaller, M.R, Mierke, D.F. | | Deposit date: | 2003-11-12 | | Release date: | 2004-05-18 | | Last modified: | 2024-10-30 | | Method: | SOLUTION NMR | | Cite: | Targeting Specific PDZ Domains of PSD-95; Structural Basis for Enhanced Affinity and Enzymatic Stability of a Cyclic Peptide.
Chem.Biol., 11, 2004
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4PZO
 | | Crystal structure of PHC3 SAM L967R | | Descriptor: | Polyhomeotic-like protein 3 | | Authors: | Nanyes, D.R, Junco, S.E, Taylor, A.B, Robinson, A.K, Patterson, N.L, Shivarajpur, A, Halloran, J, Hale, S.M, Kaur, Y, Hart, P.J, Kim, C.A. | | Deposit date: | 2014-03-31 | | Release date: | 2014-07-30 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Multiple polymer architectures of human polyhomeotic homolog 3 sterile alpha motif.
Proteins, 82, 2014
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1KEF
 | | PDZ1 of SAP90 | | Descriptor: | synapse associated protein-90 | | Authors: | Piserchio, A, Pellegrini, M, Mehta, S, Blackman, S.M, Garcia, E.P, Marshall, J, Mierke, D.F. | | Deposit date: | 2001-11-15 | | Release date: | 2002-03-06 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | The PDZ1 domain of SAP90. Characterization of structure and binding.
J.Biol.Chem., 277, 2002
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