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3S3X
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BU of 3s3x by Molmil
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
3S68
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BU of 3s68 by Molmil
Rat COMT in complex with SAM and Tolcapone at 1.85A, P3221, Rfree=22.0
Descriptor: CHLORIDE ION, Catechol O-methyltransferase, MAGNESIUM ION, ...
Authors:Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G.
Deposit date:2011-05-25
Release date:2012-02-01
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Catechol-O-methyltransferase in complex with substituted 3'-deoxyribose bisubstrate inhibitors
Acta Crystallogr.,Sect.D, 68, 2012
3S3W
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BU of 3s3w by Molmil
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
6FIL
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BU of 6fil by Molmil
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
6FEX
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BU of 6fex by Molmil
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
6FIN
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BU of 6fin by Molmil
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
6FIQ
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BU of 6fiq by Molmil
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
6FER
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BU of 6fer by Molmil
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
6FIO
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BU of 6fio by Molmil
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
6FEW
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BU of 6few by Molmil
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
3U81
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BU of 3u81 by Molmil
Crystal structure of a SAH-bound semi-holo form of rat Catechol-O-methyltransferase
Descriptor: Catechol O-methyltransferase, POTASSIUM ION, S-ADENOSYL-L-HOMOCYSTEINE
Authors:Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G.
Deposit date:2011-10-15
Release date:2012-02-01
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.13 Å)
Cite:Catechol-O-methyltransferase in complex with substituted 3'-deoxyribose bisubstrate inhibitors.
Acta Crystallogr.,Sect.D, 68, 2012
5EDE
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BU of 5ede by Molmil
human PDE10A in complex with 1-(4-Chloro-phenyl)-3-methyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide at 2.2A
Descriptor: 1-(4-chlorophenyl)-3-methyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]thieno[2,3-c]pyrazole-5-carboxamide, GLYCEROL, MAGNESIUM ION, ...
Authors:Joseph, C, Rudolph, M.G.
Deposit date:2015-10-21
Release date:2016-03-09
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5EDI
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BU of 5edi by Molmil
human PDE10A, 6-Chloro-5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-2H-[1,2,4]triazol-3-yl)-ethyl]-[1,2,4]triazolo[1,5-a]pyridine, 2.20A, H3, Rfree=23.5%
Descriptor: 6-chloranyl-5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine, MAGNESIUM ION, ZINC ION, ...
Authors:Joseph, C, Rudolph, M.G.
Deposit date:2015-10-21
Release date:2016-03-09
Last modified:2016-05-25
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5EDG
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BU of 5edg by Molmil
human PDE10A in complex with 3-(2-Chloro-5-phenyl-3H-imidazol-4-yl)-1-(3-trifluoromethoxy-phenyl)-1H-pyridazin-4-one at 2.30A
Descriptor: 3-(2-chloranyl-5-phenyl-1~{H}-imidazol-4-yl)-1-[3-(trifluoromethyloxy)phenyl]pyridazin-4-one, MAGNESIUM ION, ZINC ION, ...
Authors:Joseph, C, Rudolph, M.G.
Deposit date:2015-10-21
Release date:2016-03-09
Last modified:2016-05-25
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5EZI
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BU of 5ezi by Molmil
Crystal Structure of Fab of parasite invasion inhibitory antibody c1 - hexagonal form
Descriptor: CHLORIDE ION, Fab c12 Light chain, Fab c12 heavy chain, ...
Authors:Favuzza, P, Pluschke, G, Rudolph, M.G.
Deposit date:2015-11-26
Release date:2017-01-25
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Structure of the malaria vaccine candidate antigen CyRPA and its complex with a parasite invasion inhibitory antibody.
Elife, 6, 2017
5EDH
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BU of 5edh by Molmil
human PDE10A, 8-ethyl-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine, 2.03A, H3, Rfree=22.7%
Descriptor: 8-ethyl-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine, MAGNESIUM ION, ZINC ION, ...
Authors:Joseph, C, Rudolph, M.G.
Deposit date:2015-10-21
Release date:2016-03-09
Last modified:2016-05-25
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5EZJ
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BU of 5ezj by Molmil
Crystal Structure of Fab of parasite invasion inhibitory antibody c1 - orthorhombic form
Descriptor: Fab c12 Light chain, Fab c12 heavy chain, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose
Authors:Favuzza, P, Pluschke, G, Rudolph, M.G.
Deposit date:2015-11-26
Release date:2017-01-25
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structure of the malaria vaccine candidate antigen CyRPA and its complex with a parasite invasion inhibitory antibody.
Elife, 6, 2017
5EZO
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BU of 5ezo by Molmil
Crystal Structure of PfCyRPA in complex with an invasion-inhibitory antibody Fab.
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, PfCyRPA, c12 FAB, ...
Authors:Favuzza, P, Pluschke, G, Rudolph, M.G.
Deposit date:2015-11-26
Release date:2017-01-11
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (3.63 Å)
Cite:Structure of the malaria vaccine candidate antigen CyRPA and its complex with a parasite invasion inhibitory antibody.
Elife, 6, 2017
5EZL
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BU of 5ezl by Molmil
Crystal Structure of Fab of parasite invasion inhibitory antibody c1 - monoclinic form
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Fab c12
Authors:Favuzza, P, Pluschke, G, Rudolph, M.G.
Deposit date:2015-11-26
Release date:2017-01-11
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Structure of the malaria vaccine candidate antigen CyRPA and its complex with a parasite invasion inhibitory antibody.
Elife, 6, 2017
5EZN
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BU of 5ezn by Molmil
Crystal Structure of PfCyRPA
Descriptor: Cysteine-rich protective antigen
Authors:Favuzza, P, Pluschke, G, Rudolph, M.G.
Deposit date:2015-11-26
Release date:2016-12-07
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:Structure of the malaria vaccine candidate antigen CyRPA and its complex with a parasite invasion inhibitory antibody.
Elife, 6, 2017
3NWE
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BU of 3nwe by Molmil
Rat COMT in complex with a methylated desoxyribose bisubstrate-containing inhibitor avoids hydroxyl group
Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-3-[(2R,3R,4R,5R)-4-hydroxy-3-methyl-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]benzamide, CHLORIDE ION, ...
Authors:Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G.
Deposit date:2010-07-09
Release date:2011-08-03
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Catechol-O-methyltransferase in complex with substituted 3'-deoxyribose bisubstrate inhibitors
Acta Crystallogr.,Sect.D, 68, 2012
1S8F
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BU of 1s8f by Molmil
Crystal structure of Rab9 complexed to GDP reveals a dimer with an active conformation of switch II
Descriptor: BENZOIC ACID, CHLORIDE ION, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Wittmann, J.G, Rudolph, M.G.
Deposit date:2004-02-02
Release date:2004-06-11
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Crystal structure of Rab9 complexed to GDP reveals a dimer with an active conformation of switch II.
Febs Lett., 568, 2004
3HHD
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BU of 3hhd by Molmil
Structure of the Human Fatty Acid Synthase KS-MAT Didomain as a Framework for Inhibitor Design.
Descriptor: CHLORIDE ION, Fatty acid synthase
Authors:Pappenberger, G.M, Benz, J, Thoma, R, Rudolph, M.G.
Deposit date:2009-05-15
Release date:2010-02-09
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structure of the human fatty acid synthase KS-MAT didomain as a framework for inhibitor design.
J.Mol.Biol., 397, 2010
3HVH
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BU of 3hvh by Molmil
Rat catechol O-methyltransferase in complex with a catechol-type, N6-methyladenine-containing bisubstrate inhibitor
Descriptor: 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, CHLORIDE ION, Catechol O-methyltransferase, ...
Authors:Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G.
Deposit date:2009-06-16
Release date:2009-10-13
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Molecular recognition at the active site of catechol-o-methyltransferase: energetically favorable replacement of a water molecule imported by a bisubstrate inhibitor.
Angew.Chem.Int.Ed.Engl., 48, 2009
3HVI
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BU of 3hvi by Molmil
Rat catechol O-methyltransferase in complex with a catechol-type, N6-ethyladenine-containing bisubstrate inhibitor
Descriptor: (4S,5S)-1,2-DITHIANE-4,5-DIOL, CHLORIDE ION, Catechol O-methyltransferase, ...
Authors:Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G.
Deposit date:2009-06-16
Release date:2009-10-13
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Molecular recognition at the active site of catechol-o-methyltransferase: energetically favorable replacement of a water molecule imported by a bisubstrate inhibitor.
Angew.Chem.Int.Ed.Engl., 48, 2009

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