7ZMI
 
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6Y3B
 | | Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2110 | | Descriptor: | 1-[(8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine, GLYCEROL, Genome polyprotein, ... | | Authors: | Huber, S, Heine, A, Steinmetzer, T. | | Deposit date: | 2020-02-18 | | Release date: | 2020-07-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses.
Chemmedchem, 15, 2020
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7ZNO
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6T89
 | | Thrombin in complex with (S)-N-(tert-butyl)-4-(3-(3-carbamimidoylphenyl)-2-((2',4'-dimethoxy-[1,1'-biphenyl])-3-sulfonamido)propanoyl)piperazine-1-carboxamide (MI-498) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-(4-methoxy-2-oxidanyl-phenyl)phenyl]sulfonylamino]propanoyl]-~{N}-methyl-piperazine-1-carboxamide, DIMETHYL SULFOXIDE, ... | | Authors: | Ngaha, S.A, Sandner, A, Huber, S, Heine, A, Steinmetzer, T, Pilgram, O. | | Deposit date: | 2019-10-24 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Improving the selectivity of 3-amidinophenylalanine-derived matriptase inhibitors
Eur.J.Med.Chem., 2022
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6T13
 | | CRYSTAL STRUCTURE OF GLUCOCEREBROSIDASE IN COMPLEX WITH A PYRROLOPYRAZINE | | Descriptor: | 1,2-ETHANEDIOL, 1-[4-[2-(4-methoxyphenyl)-5-methyl-pyrrolo[2,3-b]pyrazin-6-yl]piperidin-1-yl]ethanone, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | | Authors: | Benz, J, Ehler, A, Hug, M, Huber, S, Rufer, A.C, Guba, W, Jagasia, R, Hofmann, E.C, Rodriguez Sarmiento, R.M. | | Deposit date: | 2019-10-03 | | Release date: | 2020-12-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Novel beta-Glucocerebrosidase Activators That Bind to a New Pocket at a Dimer Interface and Induce Dimerization.
Angew.Chem.Int.Ed.Engl., 60, 2021
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6T8A
 | | Thrombin in complex with diphenyl ((4-carbamimidoylphenyl)((S)-1-((R)-3-cyclohexyl 2-((phenylmethyl)sulfonamido)propanoyl)pyrrolidine-2-carboxamido)methyl)phosphonate (MI-492) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Hirudin variant-2, ... | | Authors: | Ngaha, S.A, Sandner, A, Huber, S, Heine, A, Steinmetzer, T, Pilgram, O. | | Deposit date: | 2019-10-24 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Thrombin in complex with diphenyl ((4-carbamimidoylphenyl)((S)-1-((R)-3-cyclohexyl-2-((phenylmethyl)sulfonamido)propanoyl)pyrrolidine-2-carboxamido)methyl)phosphonate (MI-492)
to be published
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7PQT
 | | Apo human Kv3.1 cryo-EM structure | | Descriptor: | POTASSIUM ION, Potassium voltage-gated channel subfamily C member 1 | | Authors: | Botte, M, Huber, S, Bucher, D, Klint, J.K, Rodriguez, D, Tagmose, L, Chami, M, Cheng, R, Hennig, M, Abdul Rhaman, W. | | Deposit date: | 2021-09-20 | | Release date: | 2022-08-17 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (2.65 Å) | | Cite: | Apo and ligand-bound high resolution Cryo-EM structures of the human Kv3.1 channel reveal a novel binding site for positive modulators.
Pnas Nexus, 1, 2022
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7PQU
 | | Ligand-bound human Kv3.1 cryo-EM structure (Lu AG00563) | | Descriptor: | 1-(4-methylphenyl)sulfonyl-N-(1,3-oxazol-2-ylmethyl)pyrrole-3-carboxamide, POTASSIUM ION, Potassium voltage-gated channel subfamily C member 1 | | Authors: | Botte, M, Huber, S, Bucher, D, Klint, J.K, Rodriguez, D, Tagmose, L, Chami, M, Cheng, R, Hennig, M, Abdul Rhaman, W. | | Deposit date: | 2021-09-20 | | Release date: | 2022-08-17 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (3.03 Å) | | Cite: | Apo and ligand-bound high resolution Cryo-EM structures of the human Kv3.1 channel reveal a novel binding site for positive modulators.
Pnas Nexus, 1, 2022
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3S3X
 | | Structure of chicken acid-sensing ion channel 1 AT 3.0 A resolution in complex with psalmotoxin | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Amiloride-sensitive cation channel 2, neuronal, ... | | Authors: | Dawson, R.J.P, Benz, J, Stohler, P, Tetaz, T, Joseph, C, Huber, S, Schmid, G, Huegin, D, Pflimlin, P, Trube, G, Rudolph, M.G, Hennig, M, Ruf, A. | | Deposit date: | 2011-05-18 | | Release date: | 2012-05-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | Structure of the Acid-sensing ion channel 1 in complex with the gating modifier Psalmotoxin 1.
Nat Commun, 3, 2012
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3S3W
 | | Structure of chicken acid-sensing ion channel 1 at 2.6 a resolution and ph 7.5 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Amiloride-sensitive cation channel 2, ... | | Authors: | Dawson, R.J.P, Benz, J, Stohler, P, Tetaz, T, Joseph, C, Huber, S, Schmid, G, Huegin, D, Pflimlin, P, Trube, G, Rudolph, M.G, Hennig, M, Ruf, A. | | Deposit date: | 2011-05-18 | | Release date: | 2012-05-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure of the Acid-sensing ion channel 1 in complex with the gating modifier Psalmotoxin 1.
Nat Commun, 3, 2012
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7VLI
 | | Crystal structure of Zika NS2B-NS3 protease with compound MI2220 | | Descriptor: | 1-[(3~{S},6~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine, NS3 protease, SULFATE ION, ... | | Authors: | Quek, J.P. | | Deposit date: | 2021-10-02 | | Release date: | 2022-08-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.385 Å) | | Cite: | Structure-Based Optimization and Characterization of Macrocyclic Zika Virus NS2B-NS3 Protease Inhibitors.
J.Med.Chem., 65, 2022
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7VLG
 | | Crystal structure of Zika NS2B-NS3 protease with compound MI2201 | | Descriptor: | 1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-5-propan-2-yl-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine, NS3 protease, SULFATE ION, ... | | Authors: | Quek, J.P. | | Deposit date: | 2021-10-02 | | Release date: | 2022-08-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.771 Å) | | Cite: | Structure-Based Optimization and Characterization of Macrocyclic Zika Virus NS2B-NS3 Protease Inhibitors.
J.Med.Chem., 65, 2022
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7VLH
 | | Crystal structure of Zika NS2B-NS3 protease with compound MI2219 | | Descriptor: | 1-[(3~{S},6~{R},18~{R})-3,6-bis(4-azanylbutyl)-2,5,8,11,14,17-hexakis(oxidanylidene)-1,4,7,10,13,16-hexazacyclodocos-18-yl]guanidine, NS3 protease, SULFATE ION, ... | | Authors: | Quek, J.P. | | Deposit date: | 2021-10-02 | | Release date: | 2022-08-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.621 Å) | | Cite: | Structure-Based Optimization and Characterization of Macrocyclic Zika Virus NS2B-NS3 Protease Inhibitors.
J.Med.Chem., 65, 2022
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7ALQ
 | | human GCH-GFRP inhibitory complex 7-deaza-GTP bound | | Descriptor: | 7,8-DIHYDROBIOPTERIN, 7-deaza-GTP, GTP cyclohydrolase 1, ... | | Authors: | Ebenhoch, R, Nar, H. | | Deposit date: | 2020-10-07 | | Release date: | 2021-10-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.205 Å) | | Cite: | Biophysical and structural investigation of the regulation of human GTP cyclohydrolase I by its regulatory protein GFRP.
J.Struct.Biol., 213, 2021
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6T9V
 | | Bovine Trypsin in complex with the synthetic inhibitor (S)-3-(3-(4-(3-(tert-butyl)ureido)piperidin-1-yl)-2-((3'-fluoro-4'-(hydroxymethyl)-[1,1'-biphenyl])-3-sulfonamido)-3-oxopropyl)benzimidamide (MI-1904) | | Descriptor: | 1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-[3-fluoranyl-4-(hydroxymethyl)phenyl]phenyl]sulfonylamino ]propanoyl]piperidin-4-yl]urea, CALCIUM ION, Cationic Trypsin, ... | | Authors: | Merkl, S, Keils, A, Mueller, J.M, Pilgram, O, Steinmetzer, T. | | Deposit date: | 2019-10-28 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.12642729 Å) | | Cite: | Improving the selectivity of 3-amidinophenylalanine-derived matriptase inhibitors
Eur.J.Med.Chem., 2022
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6T9T
 | | Matriptase in complex with the synthetic inhibitor (S)-3-(3-(4-(3-(tert-butyl)ureido)piperidin-1-yl)-2-((3'-fluoro-4'-(hydroxymethyl)-[1,1'-biphenyl])-3-sulfonamido)-3-oxopropyl)benzimidamide (MI-1904) | | Descriptor: | 1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-[3-fluoranyl-4-(hydroxymethyl)phenyl]phenyl]sulfonylamino ]propanoyl]piperidin-4-yl]urea, CHLORIDE ION, Suppressor of tumorigenicity 14 protein | | Authors: | Mueller, J.M, Merkl, S, Keils, A, Pilgram, O, Steinmetzer, T. | | Deposit date: | 2019-10-28 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Improving the selectivity of 3-amidinophenylalanine-derived matriptase inhibitors
Eur.J.Med.Chem., 2022
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6T9U
 | | Bovine Trypsine in complex with the synthetic inhibitor (S)-3'-(N-(1-(4-(3-(tert-butyl)ureido)piperidin-1-yl)-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl)sulfamoyl)-[1,1'-biphenyl]-3-carboximidamide (MI-490) | | Descriptor: | 1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-(3-carbamimidoylphenyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]urea, CALCIUM ION, Cationic Trypsin, ... | | Authors: | Mueller, J.M, Merkl, S, Keils, A, Pilgram, O, Steinmetzer, T. | | Deposit date: | 2019-10-28 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.067509 Å) | | Cite: | Improving the selectivity of 3-amidinophenylalanine-derived matriptase inhibitors
Eur.J.Med.Chem., 2022
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8CQB
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6FER
 | | Crystal Structure of human DDR2 kinase in complex with 2-[4,5-difluoro-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide | | Descriptor: | 2-[4,5-bis(fluoranyl)-2-oxidanylidene-1'-(1~{H}-pyrazolo[3,4-b]pyridin-5-ylcarbonyl)spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide, Discoidin domain-containing receptor 2 | | Authors: | Stihle, M, Richter, H, Benz, J, Kuhn, B, Rudolph, M.G. | | Deposit date: | 2018-01-03 | | Release date: | 2018-11-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome.
Acs Chem.Biol., 14, 2019
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6FIL
 | | DDR1, 2-[8-(1H-indazole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide, 1.730A, P212121, Rfree=24.5% | | Descriptor: | 2-[8-(2~{H}-indazol-5-ylcarbonyl)-4-oxidanylidene-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-~{N}-methyl-ethanamide, Epithelial discoidin domain-containing receptor 1, IODIDE ION | | Authors: | Stihle, M, Richter, H, Benz, J, Kuhn, B, Rudolph, M.G. | | Deposit date: | 2018-01-19 | | Release date: | 2018-11-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome.
Acs Chem.Biol., 14, 2019
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6FEX
 | | DDR1, 2-[4-bromo-2-oxo-1'-(1H-pyrazolo[4,3-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide, 1.291A, P212121, Rfree=17.4% | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-[4-bromanyl-2-oxidanylidene-1'-(1~{H}-pyrazolo[4,3-b]pyridin-5-ylcarbonyl)spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide, CHLORIDE ION, ... | | Authors: | Stihle, M, Richter, H, Benz, J, Kuhn, B, Rudolph, M.G. | | Deposit date: | 2018-01-03 | | Release date: | 2018-11-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.291 Å) | | Cite: | DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome.
Acs Chem.Biol., 14, 2019
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6FIN
 | | DDR1, 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-(1H-indazole-5-carbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one, 1.670A, P1211, Rfree=22.8% | | Descriptor: | 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-(1~{H}-indazol-5-ylcarbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one, Epithelial discoidin domain-containing receptor 1, IODIDE ION | | Authors: | Stihle, M, Richter, H, Benz, J, Kuhn, B, Rudolph, M.G. | | Deposit date: | 2018-01-19 | | Release date: | 2018-11-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome.
Acs Chem.Biol., 14, 2019
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6FIQ
 | | DDR1, 1-(1H-indazole-5-carbonyl)-5'-methoxy-1'-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one, 1.790A, P212121, Rfree=23.8% | | Descriptor: | 1-(1~{H}-indazol-5-ylcarbonyl)-5'-methoxy-1'-[2-oxidanylidene-2-[(2~{S})-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one, CHLORIDE ION, Epithelial discoidin domain-containing receptor 1 | | Authors: | Stihle, M, Richter, H, Benz, J, Kuhn, B, Rudolph, M.G. | | Deposit date: | 2018-01-19 | | Release date: | 2018-11-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome.
Acs Chem.Biol., 14, 2019
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6FEW
 | | DDR1, 2-[8-(1H-indazole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide, 1.440A, P1211, Rfree=24.1% | | Descriptor: | 2-[8-(2~{H}-indazol-5-ylcarbonyl)-4-oxidanylidene-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-~{N}-methyl-ethanamide, Epithelial discoidin domain-containing receptor 1 | | Authors: | Stihle, M, Richter, H, Benz, J, Kuhn, B, Rudolph, M.G. | | Deposit date: | 2018-01-03 | | Release date: | 2018-11-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome.
Acs Chem.Biol., 14, 2019
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6FIO
 | | DDR1, 2-[1'-(1H-indazole-5-carbonyl)-4-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide, 1.990A, P6522, Rfree=27.7% | | Descriptor: | 2-[1'-(1~{H}-indazol-5-ylcarbonyl)-4-methyl-2-oxidanylidene-spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide, Epithelial discoidin domain-containing receptor 1 | | Authors: | Stihle, M, Richter, H, Benz, J, Kuhn, B, Rudolph, M.G. | | Deposit date: | 2018-01-19 | | Release date: | 2018-11-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome.
Acs Chem.Biol., 14, 2019
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