4AZ3
 
 | | crystal structure of cathepsin a, complexed with 15a | | Descriptor: | (3S)-3-({[1-(2-fluorophenyl)-5-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-1H-pyrazol-3-yl]carbonyl}amino)-3-(2-methylphenyl)propanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CADMIUM ION, ... | | Authors: | Ruf, S, Buning, C, Schreuder, H, Horstick, G, Linz, W, Olpp, T, Pernerstorfer, J, Hiss, K, Kroll, K, Kannt, A, Kohlmann, M, Linz, D, Huebschle, T, Ruetten, H, Wirth, K, Schmidt, T, Sadowski, T. | | Deposit date: | 2012-06-22 | | Release date: | 2012-09-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Novel Beta-Amino Acid Derivatives as Inhibitors of Cathepsin A.
J.Med.Chem., 55, 2012
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4AZ0
 | | crystal structure of cathepsin a, complexed with 8a. | | Descriptor: | (S)-3-{[1-(2-Fluoro-phenyl)-5-hydroxy-1H-pyrazole-3-carbonyl]-amino}-3-o-tolyl-propionic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CADMIUM ION, ... | | Authors: | Ruf, S, Buning, C, Schreuder, H, Horstick, G, Linz, W, Olpp, T, Pernerstorfer, J, Hiss, K, Kroll, K, Kannt, A, Kohlmann, M, Linz, D, Huebschle, T, Ruetten, H, Wirth, K, Schmidt, T, Sadowski, T. | | Deposit date: | 2012-06-22 | | Release date: | 2012-09-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Novel Beta-Amino Acid Derivatives as Inhibitors of Cathepsin A.
J.Med.Chem., 55, 2012
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5YJF
 | | Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with small molecule analog of Nicotinamide | | Descriptor: | 6-methoxy-1-methyl-2H-pyridine-3-carboxamide, Nicotinamide N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Swaminathan, S, Birudukota, S, Thakur, M.K, Parveen, R, Kandan, S, Hallur, M.S, Rajagopal, S, Ruf, S, Dhakshinamoorthy, S, Kannt, A, Gosu, R. | | Deposit date: | 2017-10-10 | | Release date: | 2018-03-21 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | A small molecule inhibitor of Nicotinamide N-methyltransferase for the treatment of metabolic disorders.
Sci Rep, 8, 2018
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5YJI
 | | Co-crystal structure of Mouse Nicotinamide N-methyltransferase (NNMT) with small molecule analog of Nicotinamide | | Descriptor: | 6-methoxy-1-methyl-2H-pyridine-3-carboxamide, Nicotinamide N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Birudukota, S, Swaminathan, S, Thakur, M.K, Parveen, R, Kandan, S, Hallur, M.S, Rajagopal, S, Ruf, S, Dhakshinamoorthy, S, Kannt, A, Gosu, R. | | Deposit date: | 2017-10-10 | | Release date: | 2018-03-21 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | A small molecule inhibitor of Nicotinamide N-methyltransferase for the treatment of metabolic disorders.
Sci Rep, 8, 2018
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4CIB
 | | crystal structure of cathepsin a, complexed with compound 2 | | Descriptor: | 2-(cyclohexylmethyl)propanedioic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CADMIUM ION, ... | | Authors: | Schreuder, H.A, Liesum, A, Kroll, K, Boehnisch, B, Buning, C, Ruf, S, Buning, C, Sadowski, T. | | Deposit date: | 2013-12-06 | | Release date: | 2014-02-26 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Crystal structure of cathepsin A, a novel target for the treatment of cardiovascular diseases.
Biochem. Biophys. Res. Commun., 445, 2014
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4CIA
 | | Crystal structure of cathepsin A, complexed with compound 1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CADMIUM ION, LYSOSOMAL PROTECTIVE PROTEIN, ... | | Authors: | Schreuder, H.A, Liesum, A, Kroll, K, Boehnisch, B, Buning, C, Ruf, S, Buning, C, Sadowski, T. | | Deposit date: | 2013-12-06 | | Release date: | 2014-02-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Crystal structure of cathepsin A, a novel target for the treatment of cardiovascular diseases.
Biochem. Biophys. Res. Commun., 445, 2014
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4CI9
 | | Crystal structure of cathepsin A, apo-structure | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Schreuder, H.A, Liesum, A, Kroll, K, Boehnisch, B, Buning, C, Ruf, S, Buning, C, Sadowski, T. | | Deposit date: | 2013-12-06 | | Release date: | 2014-02-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystal structure of cathepsin A, a novel target for the treatment of cardiovascular diseases.
Biochem. Biophys. Res. Commun., 445, 2014
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7EU5
 | | Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with tricyclic small molecule inhibitor JBSNF-000107 | | Descriptor: | 6-fluoranyl-10-methyl-1,10-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-imine, Nicotinamide N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Swaminathan, S, Gosu, R, Birudukota, S, Kandan, S, Vaithilingam, K. | | Deposit date: | 2021-05-16 | | Release date: | 2022-05-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.731 Å) | | Cite: | Novel tricyclic small molecule inhibitors of Nicotinamide N-methyltransferase for the treatment of metabolic disorders.
Sci Rep, 12, 2022
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7ET7
 | | Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with tricyclic small molecule inhibitor JBSNF-000028 | | Descriptor: | 10-methyl-1,10-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-imine, Nicotinamide N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Swaminathan, S, Gosu, R, Birudukota, S, Kandan, S, Vaithilingam, K. | | Deposit date: | 2021-05-12 | | Release date: | 2022-05-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Novel tricyclic small molecule inhibitors of Nicotinamide N-methyltransferase for the treatment of metabolic disorders.
Sci Rep, 12, 2022
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7QT2
 | | Antibody FenAb208 - fentanyl complex | | Descriptor: | Antibody heavy chain, Antibody light chain, N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide | | Authors: | Zeelen, J.P, Straaten van, M, Stebbins, C.E. | | Deposit date: | 2022-01-14 | | Release date: | 2023-05-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | A trypanosome-derived immunotherapeutics platform elicits potent high-affinity antibodies, negating the effects of the synthetic opioid fentanyl.
Cell Rep, 42, 2023
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7QT0
 | | Antibody FenAb136 - fentanyl complex | | Descriptor: | 2-[2-[2-[2-[[5-oxidanylidene-5-[2-[4-[phenyl(propanoyl)amino]piperidin-1-yl]ethylamino]pentanoyl]amino]ethanoylamino]ethanoylamino]ethanoylamino]ethanoic acid, Antibody heavy chain, Antibody light chain | | Authors: | Zeelen, J.P, Straaten van, M, Stebbins, C.E. | | Deposit date: | 2022-01-14 | | Release date: | 2023-05-24 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | A trypanosome-derived immunotherapeutics platform elicits potent high-affinity antibodies, negating the effects of the synthetic opioid fentanyl.
Cell Rep, 42, 2023
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7QT4
 | | Antibody FenAb709 - fentanyl complex | | Descriptor: | 2-[2-[2-[2-[[5-oxidanylidene-5-[2-[4-[phenyl(propanoyl)amino]piperidin-1-yl]ethylamino]pentanoyl]amino]ethanoylamino]ethanoylamino]ethanoylamino]ethanoic acid, Antibody heavy chain, Antibody light chain | | Authors: | Zeelen, J.P, Straaten van, M, Stebbins, C.E. | | Deposit date: | 2022-01-14 | | Release date: | 2023-05-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | A trypanosome-derived immunotherapeutics platform elicits potent high-affinity antibodies, negating the effects of the synthetic opioid fentanyl.
Cell Rep, 42, 2023
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7QT3
 | | Antibody FenAb609 - fentanyl complex | | Descriptor: | Antibody heavy chain, Antibody light chain, N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide | | Authors: | Zeelen, J.P, Straaten van, M, Stebbins, C.E. | | Deposit date: | 2022-01-14 | | Release date: | 2023-05-24 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A trypanosome-derived immunotherapeutics platform elicits potent high-affinity antibodies, negating the effects of the synthetic opioid fentanyl.
Cell Rep, 42, 2023
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7BKG
 | | Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with the tricyclic inhibitor (2) | | Descriptor: | 5,6-dihydro-2-imino-2H,4H-thiazolo(5,4,3-IJ)quinoline, Nicotinamide N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Schreuder, H.A, Liesum, A. | | Deposit date: | 2021-01-15 | | Release date: | 2021-03-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.326 Å) | | Cite: | Novel Inhibitors of Nicotinamide- N -Methyltransferase for the Treatment of Metabolic Disorders.
Molecules, 26, 2021
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7BLE
 | | Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with the tricyclic inhibitor (3) | | Descriptor: | 3-ethyl-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-2-imine, Nicotinamide N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Schreuder, H.A, Liesum, A. | | Deposit date: | 2021-01-18 | | Release date: | 2021-03-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.809 Å) | | Cite: | Novel Inhibitors of Nicotinamide- N -Methyltransferase for the Treatment of Metabolic Disorders.
Molecules, 26, 2021
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5CGJ
 | | Crystal structure of murine Keap1 in complex with RA839, a non-covalent small-molecule binder to Keap1 and selective activator of Nrf2 signalling. | | Descriptor: | (3S)-1-(4-{[(2,3,5,6-tetramethylphenyl)sulfonyl]amino}naphthalen-1-yl)pyrrolidine-3-carboxylic acid, Kelch-like ECH-associated protein 1, SULFATE ION | | Authors: | Schimanski-Breves, S, Loenze, P, Engel, C.K. | | Deposit date: | 2015-07-09 | | Release date: | 2015-10-21 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.36 Å) | | Cite: | Characterization of RA839, a Noncovalent Small Molecule Binder to Keap1 and Selective Activator of Nrf2 Signaling.
J.Biol.Chem., 290, 2015
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7NBJ
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7NBM
 | | Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with the bisubstrate-like inhibitor (33) | | Descriptor: | (E)-3-((5,6-dihydro-2H,4H-thiazolo[5,4,3-ij]quinolin-2-ylidene)amino)-2-hydroxy-1-(4-(isoquinolin-5-yl)piperazin-1-yl)-2-methylpropan-1-one, Nicotinamide N-methyltransferase | | Authors: | Schreuder, H.A, Liesum, A. | | Deposit date: | 2021-01-27 | | Release date: | 2021-03-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.691 Å) | | Cite: | Novel Inhibitors of Nicotinamide- N -Methyltransferase for the Treatment of Metabolic Disorders.
Molecules, 26, 2021
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7NBQ
 | | Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with the tricyclic inhibitor (4) | | Descriptor: | 2-methyl-1,2,6,7-tetrahydro-3H,5H-pyrido[3,2,1-ij]quinazolin-3-imine, Nicotinamide N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Schreuder, H.A, Liesum, A. | | Deposit date: | 2021-01-27 | | Release date: | 2021-03-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.479 Å) | | Cite: | Novel Inhibitors of Nicotinamide- N -Methyltransferase for the Treatment of Metabolic Disorders.
Molecules, 26, 2021
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5XVK
 | | Crystal structure of mouse Nicotinamide N-methyltransferase (NNMT) bound with end product, 1-methyl Nicotinamide (MNA) | | Descriptor: | 3-carbamoyl-1-methylpyridin-1-ium, GLYCEROL, Nicotinamide N-methyltransferase, ... | | Authors: | Swaminathan, S, Birudukota, S, Thakur, M.K, Parveen, R, Kandan, S, Kannt, A, Gosu, R. | | Deposit date: | 2017-06-28 | | Release date: | 2017-08-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Crystal structures of monkey and mouse nicotinamide N-methyltransferase (NNMT) bound with end product, 1-methyl nicotinamide
Biochem. Biophys. Res. Commun., 491, 2017
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5XVQ
 | | Crystal structure of monkey Nicotinamide N-methyltransferase (NNMT) bound with end product, 1-methyl Nicotinamide (MNA) | | Descriptor: | 3-carbamoyl-1-methylpyridin-1-ium, GLYCEROL, Nicotinamide N-methyltransferase (NNMT), ... | | Authors: | Birudukota, S, Swaminathan, S, Thakur, M.K, Parveen, R, Kandan, S, Kannt, A, Gosu, R. | | Deposit date: | 2017-06-28 | | Release date: | 2017-08-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Crystal structures of monkey and mouse nicotinamide N-methyltransferase (NNMT) bound with end product, 1-methyl nicotinamide
Biochem. Biophys. Res. Commun., 491, 2017
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3O23
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6IAS
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6IAP
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