6NAO
 
 | | Discovery of a high affinity inhibitor of cGAS | | 分子名称: | (1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid, CYCLIC GMP-AMP SYNTHASE, ZINC ION | | 著者 | Hall, J. | | 登録日 | 2018-12-06 | | 公開日 | 2018-12-19 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (3.23 Å) | | 主引用文献 | 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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7QBN
 | | Structure of cathepsin K in complex with the azadipeptide nitrile inhibitor Gu1303 | | 分子名称: | (phenylmethyl) ~{N}-[(2~{S})-1-[[aminomethyl(methyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | | 著者 | Benysek, J, Busa, M, Mares, M. | | 登録日 | 2021-11-19 | | 公開日 | 2022-01-26 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Highly potent inhibitors of cathepsin K with a differently positioned cyanohydrazide warhead: structural analysis of binding mode to mature and zymogen-like enzymes.
J Enzyme Inhib Med Chem, 37, 2022
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7QBL
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7QBM
 | | Structure of the activation intermediate of cathepsin K in complex with the 3-cyano-3-aza-beta-amino acid inhibitor Gu2602 | | 分子名称: | ACETATE ION, Cathepsin K, MAGNESIUM ION, ... | | 著者 | Benysek, J, Busa, M, Mares, M. | | 登録日 | 2021-11-19 | | 公開日 | 2022-01-26 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | | 主引用文献 | Highly potent inhibitors of cathepsin K with a differently positioned cyanohydrazide warhead: structural analysis of binding mode to mature and zymogen-like enzymes.
J Enzyme Inhib Med Chem, 37, 2022
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7QBO
 | | Structure of the activation intermediate of cathepsin K in complex with the azadipeptide nitrile inhibitor Gu1303 | | 分子名称: | (phenylmethyl) ~{N}-[(2~{S})-1-[[aminomethyl(methyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | 著者 | Benysek, J, Busa, M, Mares, M. | | 登録日 | 2021-11-19 | | 公開日 | 2022-01-26 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Highly potent inhibitors of cathepsin K with a differently positioned cyanohydrazide warhead: structural analysis of binding mode to mature and zymogen-like enzymes.
J Enzyme Inhib Med Chem, 37, 2022
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8R6T
 | | NMR solution structure of thyropin IrThy-Cd from the hard tick Ixodes ricinus | | 分子名称: | Putative two thyropin protein (Fragment) | | 著者 | Srb, P, Veverka, V, Matouskova, Z, Orsaghova, K, Mares, M. | | 登録日 | 2023-11-23 | | 公開日 | 2024-02-28 | | 最終更新日 | 2024-03-06 | | 実験手法 | SOLUTION NMR | | 主引用文献 | An Unusual Two-Domain Thyropin from Tick Saliva: NMR Solution Structure and Highly Selective Inhibition of Cysteine Cathepsins Modulated by Glycosaminoglycans.
Int J Mol Sci, 25, 2024
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3L0R
 | | Crystal Structure of Salivary Cystatin from the Soft Tick Ornithodoros moubata | | 分子名称: | CHLORIDE ION, Cystatin-2, GLYCEROL | | 著者 | Rezacova, P, Brynda, J, Andersen, J.F, Salat, J, Kovarova, Z, Mares, M. | | 登録日 | 2009-12-10 | | 公開日 | 2010-06-30 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Crystal structure and functional characterization of an immunomodulatory salivary cystatin from the soft tick Ornithodoros moubata
Biochem.J., 429, 2010
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6I1M
 | | Secreted type 1 cystatin from Fasciola hepatica | | 分子名称: | Cystatin, IODIDE ION | | 著者 | Busa, M, Rezacova, P, Pachl, P, Stefanic, S, Mares, M. | | 登録日 | 2018-10-29 | | 公開日 | 2020-08-26 | | 最終更新日 | 2023-03-29 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | An evolutionary molecular adaptation of an unusual stefin from the liver fluke Fasciola hepatica redefines the cystatin superfamily.
J.Biol.Chem., 299, 2023
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6C0A
 | | Actinin-1 EF-Hand bound to the Cav1.2 IQ Motif | | 分子名称: | Alpha-actinin-1, Voltage-dependent L-type calcium channel subunit alpha-1C | | 著者 | Turner, M.L, Ames, J.B. | | 登録日 | 2017-12-28 | | 公開日 | 2019-01-16 | | 最終更新日 | 2024-05-15 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Structural Basis of the Localization and Activation of Neuronal L-type Ca2+ Channels by a-Actinin1 and Calmodulin
To be Published
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5OGR
 | | Structure of cathepsin B1 from Schistosoma mansoni in complex with WRR286 inhibitor | | 分子名称: | 3-[[N-[4-METHYL-PIPERAZINYL]CARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONIC ACID BENZYLOXY-AMIDE, ACETATE ION, Cathepsin B-like peptidase (C01 family) | | 著者 | Jilkova, A, Rezacova, P, Brynda, J, Mares, M. | | 登録日 | 2017-07-13 | | 公開日 | 2018-11-21 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Druggable Hot Spots in the Schistosomiasis Cathepsin B1 Target Identified by Functional and Binding Mode Analysis of Potent Vinyl Sulfone Inhibitors.
Acs Infect Dis., 2020
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5OGQ
 | | Structure of cathepsin B1 from Schistosoma mansoni in complex with WRR391 inhibitor | | 分子名称: | ACETATE ION, Cathepsin B-like peptidase (C01 family), ethyl 1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanylidene-1-[[(3~{S})-1-phenyl-5-pyridin-2-ylsulfonyl-pentan-3-yl]amino]propan-2-yl]carbamoyl]piperidine-4-carboxylate | | 著者 | Jilkova, A, Rezacova, P, Brynda, J, Mares, M. | | 登録日 | 2017-07-13 | | 公開日 | 2018-11-21 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | | 主引用文献 | Druggable Hot Spots in the Schistosomiasis Cathepsin B1 Target Identified by Functional and Binding Mode Analysis of Potent Vinyl Sulfone Inhibitors.
Acs Infect Dis., 2020
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6QBH
 | | Crystal structure of human cathepsin D in complex with macrocyclic inhibitor 33 | | 分子名称: | (4~{S},5~{S},9~{S})-5-oxidanyl-4-(phenylmethyl)-9-propan-2-yl-1-oxa-3,8,11-triazacyclodocosane-2,7,10-trione, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Brynda, J, Houstecka, R, Majer, P, Mares, M. | | 登録日 | 2018-12-21 | | 公開日 | 2020-01-29 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Biomimetic Macrocyclic Inhibitors of Human Cathepsin D: Structure-Activity Relationship and Binding Mode Analysis.
J.Med.Chem., 63, 2020
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5N70
 | | CRYSTAL STRUCTURE OF MATURE CATHEPSIN D FROM THE TICK IXODES RICINUS (IRCD1) IN COMPLEX WITH THE N-TERMINAL OCTAPEPTIDE OF THE PROPEPTID | | 分子名称: | ALA-PHE-ARG-ILE-PRO-LEU-THR-ARG, Putative cathepsin d | | 著者 | Brynda, J, Hanova, I, Hobizalova, R, Mares, M. | | 登録日 | 2017-02-17 | | 公開日 | 2017-12-27 | | 最終更新日 | 2018-03-28 | | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | | 主引用文献 | Novel Structural Mechanism of Allosteric Regulation of Aspartic Peptidases via an Evolutionarily Conserved Exosite.
Cell Chem Biol, 25, 2018
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5N7N
 | | CRYSTAL STRUCTURE OF CATHEPSIN D ZYMOGEN FROM THE TICK IXODES RICINUS (IRCD1) | | 分子名称: | AMMONIUM ION, Putative cathepsin d, SULFATE ION | | 著者 | Brynda, J, Hanova, I, Hobizalova, R, Mares, M. | | 登録日 | 2017-02-21 | | 公開日 | 2017-12-27 | | 最終更新日 | 2018-03-28 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Novel Structural Mechanism of Allosteric Regulation of Aspartic Peptidases via an Evolutionarily Conserved Exosite.
Cell Chem Biol, 25, 2018
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6QCB
 | | Crystal structure of human cathepsin D in complex with macrocyclic inhibitor 9 | | 分子名称: | (3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Cathepsin D, ... | | 著者 | Brynda, J, Houstecka, R, Majer, P, Mares, M. | | 登録日 | 2018-12-27 | | 公開日 | 2020-01-29 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Biomimetic Macrocyclic Inhibitors of Human Cathepsin D: Structure-Activity Relationship and Binding Mode Analysis.
J.Med.Chem., 63, 2020
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5N71
 | | CRYSTAL STRUCTURE OF MATURE CATHEPSIN D FROM THE TICK IXODES RICINUS (IRCD1) | | 分子名称: | DI(HYDROXYETHYL)ETHER, Putative cathepsin d, SULFATE ION | | 著者 | Brynda, J, Hanova, I, Hobizalova, R, Mares, M. | | 登録日 | 2017-02-17 | | 公開日 | 2017-12-27 | | 最終更新日 | 2018-03-28 | | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | | 主引用文献 | Novel Structural Mechanism of Allosteric Regulation of Aspartic Peptidases via an Evolutionarily Conserved Exosite.
Cell Chem Biol, 25, 2018
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5N7Q
 | | CRYSTAL STRUCTURE OF MATURE CATHEPSIN D FROM THE TICK IXODES RICINUS (IRCD1) IN COMPLEX WITH THE INHIBITOR PEPSTATIN A | | 分子名称: | DI(HYDROXYETHYL)ETHER, GLYCEROL, PEPSTATIN A, ... | | 著者 | Brynda, J, Hanova, I, Hobizalova, R, Mares, M. | | 登録日 | 2017-02-21 | | 公開日 | 2017-12-27 | | 最終更新日 | 2018-06-13 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Novel Structural Mechanism of Allosteric Regulation of Aspartic Peptidases via an Evolutionarily Conserved Exosite.
Cell Chem Biol, 25, 2018
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7TQG
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7RFB
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7RFC
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2AL4
 | | CRYSTAL STRUCTURE OF THE GLUR2 LIGAND BINDING CORE (S1S2J) IN COMPLEX WITH quisqualate and CX614. | | 分子名称: | (S)-2-AMINO-3-(3,5-DIOXO-[1,2,4]OXADIAZOLIDIN-2-YL)-PROPIONIC ACID, 2,3,6A,7,8,9-HEXAHYDRO-11H-[1,4]DIOXINO[2,3-G]PYRROLO[2,1-B][1,3]BENZOXAZIN-11-ONE, Glutamate receptor 2, ... | | 著者 | Jin, R, Clark, S, Weeks, A.M, Dudman, J.T, Gouaux, E, Partin, K.M. | | 登録日 | 2005-08-04 | | 公開日 | 2005-10-25 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Mechanism of positive allosteric modulators acting on AMPA receptors.
J.Neurosci., 25, 2005
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3TDJ
 | | Crystal structure of the GluA2 ligand-binding domain (S1S2J-L483Y-N754S) in complex with glutamate and BPAM-97 at 1.95 A resolution | | 分子名称: | 4-ethyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide, CHLORIDE ION, GLUTAMIC ACID, ... | | 著者 | Krintel, C, Frydenvang, K, Gajhede, M, Kastrup, J.S. | | 登録日 | 2011-08-11 | | 公開日 | 2011-09-21 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Thermodynamics and structural analysis of positive allosteric modulation of the ionotropic glutamate receptor GluA2.
Biochem.J., 441, 2012
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3TKD
 | | Crystal structure of the GluA2 ligand-binding domain (S1S2J-L483Y-N754S) in complex with glutamate and cyclothiazide at 1.45 A resolution | | 分子名称: | CYCLOTHIAZIDE, GLUTAMATE RECEPTOR 2, GLUTAMIC ACID, ... | | 著者 | Krintel, C, Frydenvang, K, Gajhede, M, Kastrup, J.S. | | 登録日 | 2011-08-26 | | 公開日 | 2011-09-21 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Thermodynamics and structural analysis of positive allosteric modulation of the ionotropic glutamate receptor GluA2.
Biochem.J., 441, 2012
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1MQD
 | | X-ray structure of the GluR2 ligand-binding core (S1S2J) in complex with (S)-Des-Me-AMPA at 1.46 A resolution. Crystallization in the presence of lithium sulfate. | | 分子名称: | (S)-2-AMINO-3-(3-HYDROXY-ISOXAZOL-4-YL)PROPIONIC ACID, GLYCEROL, Glutamate receptor subunit 2, ... | | 著者 | Kasper, C, Lunn, M.-L, Liljefors, T, Gouaux, E, Egebjerg, J, Kastrup, J.S. | | 登録日 | 2002-09-16 | | 公開日 | 2003-07-01 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | | 主引用文献 | GluR2 ligand-binding core complexes: Importance of the isoxazolol moiety and 5-substituent for the binding mode of AMPA-type agonists.
FEBS Lett., 531, 2002
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1NNK
 | | X-ray structure of the GluR2 ligand-binding core (S1S2J) in complex with (S)-ATPA at 1.85 A resolution. Crystallization with zinc ions. | | 分子名称: | 3-(5-TERT-BUTYL-3-OXIDOISOXAZOL-4-YL)-L-ALANINATE, CHLORIDE ION, Glutamate receptor 2, ... | | 著者 | Lunn, M.-L, Hogner, A, Stensbol, T.B, Gouaux, E, Egebjerg, J, Kastrup, J.S. | | 登録日 | 2003-01-14 | | 公開日 | 2003-03-04 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Three-Dimensional Structure of the Ligand-Binding
Core of GluR2 in Complex with the Agonist (S)-ATPA:
Implications for Receptor Subunit Selectivity.
J.Med.Chem., 46, 2003
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