4Y36
 
 | | Endothiapepsin in complex with fragment 4 | | Descriptor: | 1,2-ETHANEDIOL, 3-methylbenzohydrazide, Endothiapepsin, ... | | Authors: | Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G. | | Deposit date: | 2015-02-10 | | Release date: | 2016-02-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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4Y3P
 | | Endothiapepsin in complex with fragment 17 | | Descriptor: | 1-(6-methylpyrimidin-4-yl)azepane, Endothiapepsin, GLYCEROL | | Authors: | Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G. | | Deposit date: | 2015-02-10 | | Release date: | 2016-02-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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4Y3E
 | | Endothiapepsin in complex with fragment 5 | | Descriptor: | 1H-isoindol-3-amine, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G. | | Deposit date: | 2015-02-10 | | Release date: | 2016-02-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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4Y4U
 | | Endothiapepsin in complex with fragment 14 | | Descriptor: | 1-(4-bromo-2-chlorophenyl)-3-methylthiourea, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ... | | Authors: | Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G. | | Deposit date: | 2015-02-11 | | Release date: | 2016-03-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.754 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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4TTH
 | | Crystal structure of a CDK6/Vcyclin complex with inhibitor bound | | Descriptor: | 9-cyclopentyl-N-(5-piperazin-1-ylpyridin-2-yl)pyrido[4,5]pyrrolo[1,2-d]pyrimidin-2-amine, Cyclin homolog, Cyclin-dependent kinase 6 | | Authors: | Piper, D.E, Walker, N, Wang, Z. | | Deposit date: | 2014-06-20 | | Release date: | 2014-08-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Discovery of AMG 925, a FLT3 and CDK4 dual kinase inhibitor with preferential affinity for the activated state of FLT3.
J.Med.Chem., 57, 2014
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7JUP
 | | Structure of human TRPA1 in complex with antagonist compound 21 | | Descriptor: | 1-({3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}methyl)-7-methyl-1,7-dihydro-6H-purin-6-one, Transient receptor potential cation channel subfamily A member 1 | | Authors: | Rohou, A, Rouge, L. | | Deposit date: | 2020-08-20 | | Release date: | 2021-03-31 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.05 Å) | | Cite: | Tetrahydrofuran-Based Transient Receptor Potential Ankyrin 1 (TRPA1) Antagonists: Ligand-Based Discovery, Activity in a Rodent Asthma Model, and Mechanism-of-Action via Cryogenic Electron Microscopy.
J.Med.Chem., 64, 2021
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3DN5
 | | Aldose Reductase in complex with novel biarylic inhibitor | | Descriptor: | 3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Steuber, H, Klebe, G. | | Deposit date: | 2008-07-01 | | Release date: | 2009-04-07 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structure-Based Optimization of Aldose Reductase Inhibitors Originating from Virtual Screening
Chemmedchem, 4, 2009
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5TPA
 | | Structure of the human GluN1/GluN2A LBD in complex with compound 9 (GNE3500) | | Descriptor: | (1R,2R)-2-(2-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-6-yl)cyclopropane-1-carbonitrile, GLUTAMIC ACID, GLYCINE, ... | | Authors: | Wallweber, H.J.A, Lupardus, P.J. | | Deposit date: | 2016-10-20 | | Release date: | 2016-11-30 | | Last modified: | 2017-02-01 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | GluN2A-Selective Pyridopyrimidinone Series of NMDAR Positive Allosteric Modulators with an Improved in Vivo Profile.
ACS Med Chem Lett, 8, 2017
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5TP9
 | | Structure of the human GluN1/GluN2A LBD in complex with compound 2 (GNE9178) | | Descriptor: | 7-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-N-ethyl-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide, ACETATE ION, CALCIUM ION, ... | | Authors: | Wallweber, H.J.A, Lupardus, P.J. | | Deposit date: | 2016-10-20 | | Release date: | 2016-11-30 | | Last modified: | 2017-02-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | GluN2A-Selective Pyridopyrimidinone Series of NMDAR Positive Allosteric Modulators with an Improved in Vivo Profile.
ACS Med Chem Lett, 8, 2017
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4N00
 | | Discovery of 7-THP chromans: BACE1 inhibitors that reduce A-beta in the CNS | | Descriptor: | (4R,4a'S,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-1'H-spiro[imidazole-4,10'-pyrano[4,3-b]chromen]-5(1H)-one, Beta-secretase 1, NICKEL (II) ION | | Authors: | Vigers, G.P.A, Smith, D. | | Deposit date: | 2013-09-30 | | Release date: | 2014-05-14 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of 7-tetrahydropyran-2-yl chromans: beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors that reduce amyloid beta-protein (A beta ) in the central nervous system.
J.Med.Chem., 57, 2014
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4H8J
 | | Structure of GluA2-LBD in complex with MES | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Glutamate receptor 2, ... | | Authors: | Reiter, A, Skerra, A, Trauner, D, Schiefner, A. | | Deposit date: | 2012-09-22 | | Release date: | 2013-09-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural basis of an artificial photoreceptor
To be Published
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5KCJ
 | | Structure of the human GluN1/GluN2A LBD in complex with GNE6901 | | Descriptor: | 7-[(4-fluoranylphenoxy)methyl]-3-[(1~{R},2~{R})-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one, ACETATE ION, GLUTAMIC ACID, ... | | Authors: | Wallweber, H.J.A, Lupardus, P.J. | | Deposit date: | 2016-06-06 | | Release date: | 2016-07-13 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Positive Allosteric Modulators of GluN2A-Containing NMDARs with Distinct Modes of Action and Impacts on Circuit Function.
Neuron, 89, 2016
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5H8H
 | | Structure of the human GluN1/GluN2A LBD in complex with GNE3419 | | Descriptor: | 7-[[ethyl(phenyl)amino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one, ACETATE ION, CALCIUM ION, ... | | Authors: | Wallweber, H.J.A, Lupardus, P.J. | | Deposit date: | 2015-12-23 | | Release date: | 2016-02-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Positive Allosteric Modulators of GluN2A-Containing NMDARs with Distinct Modes of Action and Impacts on Circuit Function.
Neuron, 89, 2016
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5H8F
 | | Structure of the apo human GluN1/GluN2A LBD | | Descriptor: | GLUTAMIC ACID, GLYCEROL, GLYCINE, ... | | Authors: | Wallweber, H.J.A, Lupardus, P.J. | | Deposit date: | 2015-12-23 | | Release date: | 2016-02-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Positive Allosteric Modulators of GluN2A-Containing NMDARs with Distinct Modes of Action and Impacts on Circuit Function.
Neuron, 89, 2016
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5H8S
 | | Structure of the human GluA2 LBD in complex with GNE3419 | | Descriptor: | 7-[[ethyl(phenyl)amino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one, CACODYLATE ION, GLUTAMIC ACID, ... | | Authors: | Wallweber, H.J.A, Lupardus, P.J. | | Deposit date: | 2015-12-23 | | Release date: | 2016-02-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.703 Å) | | Cite: | Positive Allosteric Modulators of GluN2A-Containing NMDARs with Distinct Modes of Action and Impacts on Circuit Function.
Neuron, 89, 2016
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5H8Q
 | | Structure of the human GluN1/GluN2A LBD in complex with GNE8324 | | Descriptor: | 6-[[ethyl-(4-fluorophenyl)amino]methyl]-2,3-dihydro-1~{H}-cyclopenta[3,4][1,3]thiazolo[1,4-~{a}]pyrimidin-8-one, ACETATE ION, GLUTAMIC ACID, ... | | Authors: | Wallweber, H.J.A, Lupardus, P.J. | | Deposit date: | 2015-12-23 | | Release date: | 2016-02-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Positive Allosteric Modulators of GluN2A-Containing NMDARs with Distinct Modes of Action and Impacts on Circuit Function.
Neuron, 89, 2016
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3D5Q
 | | Crystal Structure of 11b-HSD1 in Complex with Triazole Inhibitor | | Descriptor: | 3-[1-(4-fluorophenyl)cyclopropyl]-4-(1-methylethyl)-5-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Wang, Z, Liu, J, Sudom, A, Walker, N.P.C. | | Deposit date: | 2008-05-16 | | Release date: | 2008-10-07 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Distinctive molecular inhibition mechanisms for selective inhibitors of human 11beta-hydroxysteroid dehydrogenase type 1.
Bioorg.Med.Chem., 16, 2008
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3D4N
 | | Crystal Structure of Human 11-beta-Hydroxysteroid Dehydrogenase (HSD1) in Complex with Sulfonamide Inhibitor | | Descriptor: | 1-{[(3R)-3-methyl-4-({4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]phenyl}sulfonyl)piperazin-1-yl]methyl}cyclopropanecarboxamide, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Wang, Z, Liu, J, Sudom, A, Walker, N.P. | | Deposit date: | 2008-05-14 | | Release date: | 2008-07-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of Novel, Potent Benzamide Inhibitors of 11beta-Hydroxysteroid Dehydrogenase Type 1 (11beta-HSD1) Exhibiting Oral Activity in an Enzyme Inhibition ex Vivo Model
J.Med.Chem., 51, 2008
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3D3E
 | | Crystal Structure of Human 11-beta-Hydroxysteroid Dehydrogenase (HSD1) in Complex with Benzamide Inhibitor | | Descriptor: | Corticosteroid 11-beta-dehydrogenase isozyme 1, N-cyclopropyl-N-(trans-4-pyridin-3-ylcyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Wang, Z, Sudom, A, Liu, J, Walker, N.P. | | Deposit date: | 2008-05-09 | | Release date: | 2008-07-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of Novel, Potent Benzamide Inhibitors of 11beta-Hydroxysteroid Dehydrogenase Type 1 (11beta-HSD1) Exhibiting Oral Activity in an Enzyme Inhibition ex Vivo Model
J.Med.Chem., 51, 2008
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5H8N
 | | Structure of the human GluN1/GluN2A LBD in complex with NAM | | Descriptor: | 4-[[(4-fluorophenyl)sulfonylamino]methyl]-~{N}-(pyridin-3-ylmethyl)benzamide, CALCIUM ION, GLUTAMIC ACID, ... | | Authors: | Wallweber, H.J.A, Lupardus, P.J. | | Deposit date: | 2015-12-23 | | Release date: | 2016-02-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Positive Allosteric Modulators of GluN2A-Containing NMDARs with Distinct Modes of Action and Impacts on Circuit Function.
Neuron, 89, 2016
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6X2J
 | | Structure of human TRPA1 in complex with agonist GNE551 | | Descriptor: | 5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(2,5-dimethoxyphenyl)-1H-1,2,3-triazole-4-carboxamide, Transient receptor potential cation channel subfamily A member 1 | | Authors: | Rohou, A, Rouge, L, Chen, H. | | Deposit date: | 2020-05-20 | | Release date: | 2020-11-18 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | A Non-covalent Ligand Reveals Biased Agonism of the TRPA1 Ion Channel.
Neuron, 109, 2021
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3OQ1
 | | Crystal Structure of 11beta-Hydroxysteroid Dehydrogenase-1 (11b-HSD1) in Complex with Diarylsulfone Inhibitor | | Descriptor: | 3-(2-fluoroethyl)-4-({4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl}sulfonyl)benzonitrile, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Wang, Z, Sudom, A, Walker, N.P. | | Deposit date: | 2010-09-02 | | Release date: | 2011-07-20 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The synthesis and SAR of novel diarylsulfone 11beta-HSD1 inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
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5DPZ
 | | Endothiapepsin in complex with fragment 31 | | Descriptor: | 2-methylaniline, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Radeva, N, Uehlein, M, Weiss, M, Heine, A, Klebe, G. | | Deposit date: | 2015-09-14 | | Release date: | 2016-09-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.328 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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5DQ2
 | | Endothiapepsin in complex with fragment 48 | | Descriptor: | 1,2-ETHANEDIOL, Endothiapepsin, GLYCEROL, ... | | Authors: | Radeva, N, Uehlein, M, Weiss, M, Heine, A, Klebe, G. | | Deposit date: | 2015-09-14 | | Release date: | 2016-09-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.514 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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5DQ1
 | | Endothiapepsin in complex with fragment 34 | | Descriptor: | 1,2-ETHANEDIOL, 3-[(cyclopropylamino)methyl]-8-ethylquinolin-2(1H)-one, Endothiapepsin, ... | | Authors: | Radeva, N, Uehlein, M, Weiss, M, Heine, A, Klebe, G. | | Deposit date: | 2015-09-14 | | Release date: | 2016-09-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.489 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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