8R6T
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![BU of 8r6t by Molmil](/molmil-images/mine/8r6t) | NMR solution structure of thyropin IrThy-Cd from the hard tick Ixodes ricinus | Descriptor: | Putative two thyropin protein (Fragment) | Authors: | Srb, P, Veverka, V, Matouskova, Z, Orsaghova, K, Mares, M. | Deposit date: | 2023-11-23 | Release date: | 2024-02-28 | Last modified: | 2024-03-06 | Method: | SOLUTION NMR | Cite: | 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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7NXM
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![BU of 7nxm by Molmil](/molmil-images/mine/7nxm) | Structure of human cathepsin K in complex with the selective activity-based probe Gu3416 | Descriptor: | Cathepsin K, N-(4-(dibenzylamino)-4-oxobutyl)-2-(5-(dimethylamino)pentanamido)-4-methylpentanamide, SULFATE ION | Authors: | Busa, M, Benysek, J, Lemke, C, Gutschow, M, Mares, M. | Deposit date: | 2021-03-18 | Release date: | 2021-09-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | An Activity-Based Probe for Cathepsin K Imaging with Excellent Potency and Selectivity. J.Med.Chem., 64, 2021
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7NXL
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![BU of 7nxl by Molmil](/molmil-images/mine/7nxl) | Structure of human cathepsin K in complex with the acrylamide inhibitor Gu3110 | Descriptor: | Cathepsin K, SULFATE ION, tert-butyl (1-((4-(dibenzylamino)-4-oxobutyl)amino)-4-methyl-1-oxopentan-2-yl)carbamate | Authors: | Busa, M, Benysek, J, Lemke, C, Gutschow, M, Mares, M. | Deposit date: | 2021-03-18 | Release date: | 2021-09-08 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | An Activity-Based Probe for Cathepsin K Imaging with Excellent Potency and Selectivity. J.Med.Chem., 64, 2021
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7QBN
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![BU of 7qbn by Molmil](/molmil-images/mine/7qbn) | Structure of cathepsin K in complex with the azadipeptide nitrile inhibitor Gu1303 | Descriptor: | (phenylmethyl) ~{N}-[(2~{S})-1-[[aminomethyl(methyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | Authors: | Benysek, J, Busa, M, Mares, M. | Deposit date: | 2021-11-19 | Release date: | 2022-01-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | 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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![BU of 7qbl by Molmil](/molmil-images/mine/7qbl) | |
7QBM
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![BU of 7qbm by Molmil](/molmil-images/mine/7qbm) | Structure of the activation intermediate of cathepsin K in complex with the 3-cyano-3-aza-beta-amino acid inhibitor Gu2602 | Descriptor: | ACETATE ION, Cathepsin K, MAGNESIUM ION, ... | Authors: | Benysek, J, Busa, M, Mares, M. | Deposit date: | 2021-11-19 | Release date: | 2022-01-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | 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
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![BU of 7qbo by Molmil](/molmil-images/mine/7qbo) | Structure of the activation intermediate of cathepsin K in complex with the azadipeptide nitrile inhibitor Gu1303 | Descriptor: | (phenylmethyl) ~{N}-[(2~{S})-1-[[aminomethyl(methyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Benysek, J, Busa, M, Mares, M. | Deposit date: | 2021-11-19 | Release date: | 2022-01-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | 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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5OGR
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![BU of 5ogr by Molmil](/molmil-images/mine/5ogr) | Structure of cathepsin B1 from Schistosoma mansoni in complex with WRR286 inhibitor | Descriptor: | 3-[[N-[4-METHYL-PIPERAZINYL]CARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONIC ACID BENZYLOXY-AMIDE, ACETATE ION, Cathepsin B-like peptidase (C01 family) | Authors: | Jilkova, A, Rezacova, P, Brynda, J, Mares, M. | Deposit date: | 2017-07-13 | Release date: | 2018-11-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | 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
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![BU of 5ogq by Molmil](/molmil-images/mine/5ogq) | Structure of cathepsin B1 from Schistosoma mansoni in complex with WRR391 inhibitor | Descriptor: | 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 | Authors: | Jilkova, A, Rezacova, P, Brynda, J, Mares, M. | Deposit date: | 2017-07-13 | Release date: | 2018-11-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | 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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5V8O
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![BU of 5v8o by Molmil](/molmil-images/mine/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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6I1M
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![BU of 6i1m by Molmil](/molmil-images/mine/6i1m) | Secreted type 1 cystatin from Fasciola hepatica | Descriptor: | Cystatin, IODIDE ION | Authors: | Busa, M, Rezacova, P, Pachl, P, Stefanic, S, Mares, M. | Deposit date: | 2018-10-29 | Release date: | 2020-08-26 | Last modified: | 2023-03-29 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | 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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6NAO
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![BU of 6nao by Molmil](/molmil-images/mine/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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5N71
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![BU of 5n71 by Molmil](/molmil-images/mine/5n71) | CRYSTAL STRUCTURE OF MATURE CATHEPSIN D FROM THE TICK IXODES RICINUS (IRCD1) | Descriptor: | DI(HYDROXYETHYL)ETHER, Putative cathepsin d, SULFATE ION | Authors: | Brynda, J, Hanova, I, Hobizalova, R, Mares, M. | Deposit date: | 2017-02-17 | Release date: | 2017-12-27 | Last modified: | 2018-03-28 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Novel Structural Mechanism of Allosteric Regulation of Aspartic Peptidases via an Evolutionarily Conserved Exosite. Cell Chem Biol, 25, 2018
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5N7Q
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![BU of 5n7q by Molmil](/molmil-images/mine/5n7q) | CRYSTAL STRUCTURE OF MATURE CATHEPSIN D FROM THE TICK IXODES RICINUS (IRCD1) IN COMPLEX WITH THE INHIBITOR PEPSTATIN A | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, PEPSTATIN A, ... | Authors: | Brynda, J, Hanova, I, Hobizalova, R, Mares, M. | Deposit date: | 2017-02-21 | Release date: | 2017-12-27 | Last modified: | 2018-06-13 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Novel Structural Mechanism of Allosteric Regulation of Aspartic Peptidases via an Evolutionarily Conserved Exosite. Cell Chem Biol, 25, 2018
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5N70
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![BU of 5n70 by Molmil](/molmil-images/mine/5n70) | CRYSTAL STRUCTURE OF MATURE CATHEPSIN D FROM THE TICK IXODES RICINUS (IRCD1) IN COMPLEX WITH THE N-TERMINAL OCTAPEPTIDE OF THE PROPEPTID | Descriptor: | ALA-PHE-ARG-ILE-PRO-LEU-THR-ARG, Putative cathepsin d | Authors: | Brynda, J, Hanova, I, Hobizalova, R, Mares, M. | Deposit date: | 2017-02-17 | Release date: | 2017-12-27 | Last modified: | 2018-03-28 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Novel Structural Mechanism of Allosteric Regulation of Aspartic Peptidases via an Evolutionarily Conserved Exosite. Cell Chem Biol, 25, 2018
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5N7N
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![BU of 5n7n by Molmil](/molmil-images/mine/5n7n) | CRYSTAL STRUCTURE OF CATHEPSIN D ZYMOGEN FROM THE TICK IXODES RICINUS (IRCD1) | Descriptor: | AMMONIUM ION, Putative cathepsin d, SULFATE ION | Authors: | Brynda, J, Hanova, I, Hobizalova, R, Mares, M. | Deposit date: | 2017-02-21 | Release date: | 2017-12-27 | Last modified: | 2018-03-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Novel Structural Mechanism of Allosteric Regulation of Aspartic Peptidases via an Evolutionarily Conserved Exosite. Cell Chem Biol, 25, 2018
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6C0A
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![BU of 6c0a by Molmil](/molmil-images/mine/6c0a) | Actinin-1 EF-Hand bound to the Cav1.2 IQ Motif | Descriptor: | Alpha-actinin-1, Voltage-dependent L-type calcium channel subunit alpha-1C | Authors: | Turner, M.L, Ames, J.B. | Deposit date: | 2017-12-28 | Release date: | 2019-01-16 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | 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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3H6T
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![BU of 3h6t by Molmil](/molmil-images/mine/3h6t) | Crystal structure of the iGluR2 ligand-binding core (S1S2J-N754S) in complex with glutamate and cyclothiazide at 2.25 A resolution | Descriptor: | ACETATE ION, CACODYLATE ION, CYCLOTHIAZIDE, ... | Authors: | Hald, H, Gajhede, M, Kastrup, J.S. | Deposit date: | 2009-04-24 | Release date: | 2009-07-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Distinct structural features of cyclothiazide are responsible for effects on peak current amplitude and desensitization kinetics at iGluR2. J.Mol.Biol., 391, 2009
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3H6U
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![BU of 3h6u by Molmil](/molmil-images/mine/3h6u) | Crystal structure of the iGluR2 ligand-binding core (S1S2J-N754S) in complex with glutamate and NS1493 at 1.85 A resolution | Descriptor: | (3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide, CITRATE ANION, GLUTAMIC ACID, ... | Authors: | Hald, H, Gajhede, M, Kastrup, J.S. | Deposit date: | 2009-04-24 | Release date: | 2009-07-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Distinct structural features of cyclothiazide are responsible for effects on peak current amplitude and desensitization kinetics at iGluR2. J.Mol.Biol., 391, 2009
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3H6V
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![BU of 3h6v by Molmil](/molmil-images/mine/3h6v) | Crystal structure of the iGluR2 ligand-binding core (S1S2J-N754S) in complex with glutamate and NS5206 at 2.10 A resolution | Descriptor: | (3R)-3-cyclopentyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide, DIMETHYL SULFOXIDE, GLUTAMIC ACID, ... | Authors: | Hald, H, Gajhede, M, Kastrup, J.S. | Deposit date: | 2009-04-24 | Release date: | 2009-07-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Distinct structural features of cyclothiazide are responsible for effects on peak current amplitude and desensitization kinetics at iGluR2. J.Mol.Biol., 391, 2009
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1MQD
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![BU of 1mqd by Molmil](/molmil-images/mine/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. | Descriptor: | (S)-2-AMINO-3-(3-HYDROXY-ISOXAZOL-4-YL)PROPIONIC ACID, GLYCEROL, Glutamate receptor subunit 2, ... | Authors: | Kasper, C, Lunn, M.-L, Liljefors, T, Gouaux, E, Egebjerg, J, Kastrup, J.S. | Deposit date: | 2002-09-16 | Release date: | 2003-07-01 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | 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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1M5D
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![BU of 1m5d by Molmil](/molmil-images/mine/1m5d) | X-RAY STRUCTURE OF THE GLUR2 LIGAND BINDING CORE (S1S2J-Y702F) IN COMPLEX WITH Br-HIBO AT 1.73 A RESOLUTION | Descriptor: | (S)-2-AMINO-3-(4-BROMO-3-HYDROXY-ISOXAZOL-5-YL)PROPIONIC ACID, Glutamate receptor 2, SULFATE ION | Authors: | Hogner, A, Kastrup, J.S, Jin, R, Liljefors, T, Mayer, M.L, Egebjerg, J, Larsen, I.K, Gouaux, E. | Deposit date: | 2002-07-09 | Release date: | 2002-09-18 | Last modified: | 2021-10-27 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Structural Basis for AMPA Receptor Activation and Ligand Selectivity:
Crystal Structures of Five Agonist Complexes with the GluR2 Ligand-binding
Core J.Mol.Biol., 322, 2002
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1M5B
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![BU of 1m5b by Molmil](/molmil-images/mine/1m5b) | X-RAY STRUCTURE OF THE GLUR2 LIGAND BINDING CORE (S1S2J) IN COMPLEX WITH 2-Me-Tet-AMPA AT 1.85 A RESOLUTION. | Descriptor: | (S)-2-AMINO-3-[3-HYDROXY-5-(2-METHYL-2H-TETRAZOL-5-YL)ISOXAZOL-4-YL]PROPIONIC ACID, Glutamate receptor 2, ZINC ION | Authors: | Hogner, A, Kastrup, J.S, Jin, R, Liljefors, T, Mayer, M.L, Egebjerg, J, Larsen, I.K, Gouaux, E. | Deposit date: | 2002-07-09 | Release date: | 2002-09-18 | Last modified: | 2017-08-16 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural Basis for AMPA Receptor Activation and Ligand Selectivity:
Crystal Structures of Five Agonist Complexes with the GluR2 Ligand-binding
Core J.Mol.Biol., 322, 2002
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1M5F
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![BU of 1m5f by Molmil](/molmil-images/mine/1m5f) | X-RAY STRUCTURE OF THE GLUR2 LIGAND BINDING CORE (S1S2J-Y702F) IN COMPLEX WITH ACPA AT 1.95 A RESOLUTION | Descriptor: | (S)-2-AMINO-3-(3-CARBOXY-5-METHYLISOXAZOL-4-YL)PROPIONIC ACID, ACETATE ION, Glutamate receptor 2, ... | Authors: | Hogner, A, Kastrup, J.S, Jin, R, Liljefors, T, Mayer, M.L, Egebjerg, J, Larsen, I.K, Gouaux, E. | Deposit date: | 2002-07-09 | Release date: | 2002-09-18 | Last modified: | 2021-10-27 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural Basis for AMPA Receptor Activation and Ligand Selectivity:
Crystal Structures of Five Agonist Complexes with the GluR2 Ligand-binding
Core J.Mol.Biol., 322, 2002
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1M5E
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![BU of 1m5e by Molmil](/molmil-images/mine/1m5e) | X-RAY STRUCTURE OF THE GLUR2 LIGAND BINDING CORE (S1S2J) IN COMPLEX WITH ACPA AT 1.46 A RESOLUTION | Descriptor: | (S)-2-AMINO-3-(3-CARBOXY-5-METHYLISOXAZOL-4-YL)PROPIONIC ACID, ACETATE ION, Glutamate receptor 2, ... | Authors: | Hogner, A, Kastrup, J.S, Jin, R, Liljefors, T, Mayer, M.L, Egebjerg, J, Larsen, I.K, Gouaux, E. | Deposit date: | 2002-07-09 | Release date: | 2002-09-18 | Last modified: | 2017-08-16 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Structural Basis for AMPA Receptor Activation and Ligand Selectivity:
Crystal Structures of Five Agonist Complexes with the GluR2 Ligand-binding
Core J.Mol.Biol., 322, 2002
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