4WOT
| ROCK2 IN COMPLEX WITH 1426382-07-1 | Descriptor: | Rho-associated protein kinase 2, methyl 3-[({2'-(aminomethyl)-5'-[(3-fluoropyridin-4-yl)carbamoyl]biphenyl-3-yl}carbonyl)amino]-4-fluorobenzoate | Authors: | Augustin, M, Krapp, S, Boland, S, Defert, O, Bourin, A, Alen, J, Leysen, D. | Deposit date: | 2014-10-16 | Release date: | 2015-05-06 | Last modified: | 2018-04-25 | Method: | X-RAY DIFFRACTION (2.93 Å) | Cite: | Design, synthesis, and biological evaluation of novel, highly active soft ROCK inhibitors. J. Med. Chem., 58, 2015
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1OU5
| Crystal structure of human CCA-adding enzyme | Descriptor: | tRNA CCA-adding enzyme | Authors: | Augustin, M.A, Reichert, A.S, Betat, H, Huber, R, Moerl, M, Steegborn, C. | Deposit date: | 2003-03-24 | Release date: | 2003-05-06 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Crystal Structure of the Human CCA-adding Enzyme: Insights into Template-independent Polymerization J.Mol.Biol., 328, 2003
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1G71
| CRYSTAL STRUCTURE OF PYROCOCCUS FURIOSUS DNA PRIMASE | Descriptor: | CHLORIDE ION, DNA PRIMASE, SULFATE ION, ... | Authors: | Augustin, M.A, Huber, R, Kaiser, J.T. | Deposit date: | 2000-11-08 | Release date: | 2001-01-10 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of a DNA-dependent RNA polymerase (DNA primase). Nat.Struct.Biol., 8, 2001
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6HX1
| IRE1 ALPHA IN COMPLEX WITH imidazo[1,2-b]pyridazin-8-amine compound 2 | Descriptor: | 6-chloranyl-~{N}-(cyclopropylmethyl)-3-(2~{H}-indazol-5-yl)imidazo[1,2-b]pyridazin-8-amine, Serine/threonine-protein kinase/endoribonuclease IRE1 | Authors: | Augustin, M.A, Krapp, S, Bayliss, R, Collins, I. | Deposit date: | 2018-10-15 | Release date: | 2019-02-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Binding to an Unusual Inactive Kinase Conformation by Highly Selective Inhibitors of Inositol-Requiring Enzyme 1 alpha Kinase-Endoribonuclease. J.Med.Chem., 62, 2019
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6V52
| IDO1 IN COMPLEX WITH COMPOUND 1 | Descriptor: | 3-chloro-N-{4-[1-(propylcarbamoyl)cyclobutyl]phenyl}benzamide, Indoleamine 2,3-dioxygenase 1 | Authors: | Lesburg, C.A, Koenig, K.V, Augustin, M.A. | Deposit date: | 2019-12-03 | Release date: | 2020-04-08 | Last modified: | 2020-04-29 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Strategic Incorporation of Polarity in Heme-Displacing Inhibitors of Indoleamine-2,3-dioxygenase-1 (IDO1). Acs Med.Chem.Lett., 11, 2020
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4H58
| BRAF in complex with compound 3 | Descriptor: | CHLORIDE ION, N-(4-{[(2-methoxyethyl)amino]methyl}phenyl)-6-(pyridin-4-yl)quinazolin-2-amine, Serine/threonine-protein kinase B-raf | Authors: | Vasbinder, M, Aquila, B, Augustin, M, Chueng, T, Cook, D, Drew, L, Fauber, B, Glossop, S, Godin, R, Grondine, M, Hennessy, E, Johannes, J, Lee, S, Lyne, P, Moertl, M, Omer, C, Palakurthi, S, Pontz, T, Read, J, Sha, L, Shen, M, Steinbacher, S, Wang, H, Wu, A, Ye, M, Bagal, B. | Deposit date: | 2012-09-18 | Release date: | 2013-02-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Discovery and Optimization of a Novel Series of Potent Mutant B-Raf(V600E) Selective Kinase Inhibitors. J.Med.Chem., 56, 2013
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3PLS
| RON in complex with ligand AMP-PNP | Descriptor: | MAGNESIUM ION, Macrophage-stimulating protein receptor, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | Authors: | Wang, J, Steinbacher, S, Augustin, M, Schreiner, P, Epstein, D, Mulvihill, M.J, Crew, A.P. | Deposit date: | 2010-11-15 | Release date: | 2010-11-24 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | The Crystal Structure of a Constitutively Active Mutant RON Kinase Suggests an Intramolecular Autophosphorylation Hypothesis Biochemistry, 49, 2010
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3HHA
| Crystal structure of cathepsin L in complex with AZ12878478 | Descriptor: | ACETATE ION, Cathepsin L1, GLYCEROL, ... | Authors: | Asaad, N, Bethel, P.A, Coulson, M.D, Dawson, J, Ford, S.J, Gerhardt, S, Grist, M, Hamlin, G.A, James, M.J, Jones, E.V, Karoutchi, G.I, Kenny, P.W, Morley, A.D, Oldham, K, Rankine, N, Ryan, D, Wells, S.L, Wood, L, Augustin, M, Krapp, S, Simader, H, Steinbacher, S. | Deposit date: | 2009-05-15 | Release date: | 2009-06-23 | Last modified: | 2021-10-13 | Method: | X-RAY DIFFRACTION (1.27 Å) | Cite: | Dipeptidyl nitrile inhibitors of Cathepsin L. Bioorg.Med.Chem.Lett., 19, 2009
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2B99
| Crystal Structure of an archaeal pentameric riboflavin synthase Complex with a Substrate analog inhibitor | Descriptor: | 6,7-DIOXO-5H-8-RIBITYLAMINOLUMAZINE, Riboflavin synthase | Authors: | Ramsperger, A, Augustin, M, Schott, A.K, Gerhardt, S, Krojer, T, Eisenreich, W, Illarionov, B, Cushman, M, Bacher, A, Huber, R, Fischer, M. | Deposit date: | 2005-10-11 | Release date: | 2005-11-08 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Crystal Structure of an Archaeal Pentameric Riboflavin Synthase in Complex with a Substrate Analog Inhibitor: stereochemical implications J.Biol.Chem., 281, 2006
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2B98
| Crystal Structure of an archaeal pentameric riboflavin synthase | Descriptor: | Riboflavin synthase | Authors: | Ramsperger, A, Augustin, M, Schott, A.K, Gerhardt, S, Krojer, T, Eisenreich, W, Illarionov, B, Cushman, M, Bacher, A, Huber, R, Fischer, M. | Deposit date: | 2005-10-11 | Release date: | 2005-11-08 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal Structure of an Archaeal Pentameric Riboflavin Synthase in Complex with a Substrate Analog Inhibitor: stereochemical implications J.Biol.Chem., 281, 2006
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4NMH
| 11-beta-HSD1 in complex with a 3,3-Di-methyl-azetidin-2-one | Descriptor: | (4S)-4-(2-methoxyphenyl)-3,3-dimethyl-1-[3-(methylsulfonyl)phenyl]azetidin-2-one, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | McCoull, W, Augustin, M, Blake, C, Ertan, A, Kilgour, E.K, Krapp, S, Moore, J.E, Newcombe, N.J, Packer, M.J, Rees, A, Revill, J, Scott, J.S, Selmi, N, Gerhardt, S, Ogg, D.J, Steinbacher, S, Whittamore, P.R.O. | Deposit date: | 2013-11-15 | Release date: | 2014-03-26 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Identification and optimisation of 3,3-dimethyl-azetidin-2-ones as potent and selective inhibitors of 11 beta-hydroxysteroid dehydrogenase type 1 (11-beta-HSD1) TO BE PUBLISHED
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4EAW
| HCV NS5B in complex with IDX375 | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, N-{(1S)-3-[(5S)-5-tert-butyl-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1-ethoxy-1-oxido-1,4-dihydro-2,4,1-benzodiazaphosphinin-7-yl}methanesulfonamide, ... | Authors: | Dousson, C.B, Paparin, J.-L, Surleraux, D, Augustin, M, Blaesse, M, Hoeppner, S, Krapp, S, Wenzkowski, C. | Deposit date: | 2012-03-22 | Release date: | 2013-03-27 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | HCV NS5B in complex with IDX375 To be Published
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7JIS
| HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 2F | Descriptor: | (3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]-3-methyl-1,3-dihydro-2H-indol-2-one, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Lesburg, C.A, Augustin, M. | Deposit date: | 2020-07-23 | Release date: | 2020-12-30 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | Optimization of Versatile Oxindoles as Selective PI3K delta Inhibitors. Acs Med.Chem.Lett., 11, 2020
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7JIU
| HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 2F | Descriptor: | (3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]-3-methyl-1,3-dihydro-2H-indol-2-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Lesburg, C.A, Augustin, M. | Deposit date: | 2020-07-23 | Release date: | 2021-06-30 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Optimization of Versatile Oxindoles as Selective PI3K delta Inhibitors. Acs Med.Chem.Lett., 11, 2020
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7LQ1
| HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 28 | Descriptor: | CHLORIDE ION, N-(5-(6-(2-((2S,6R)-2,6-dimethylmorpholino)pyridin-4-yl)-1-oxoisoindolin-4-yl)-2-methoxypyridin-3-yl)methanesulfonamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | Authors: | Lesburg, C.A, Augustin, M. | Deposit date: | 2021-02-12 | Release date: | 2022-02-16 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.96 Å) | Cite: | Discovery of a new series of PI3K-delta inhibitors from Virtual Screening. Bioorg.Med.Chem.Lett., 42, 2021
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4TYE
| Structural analysis of the human Fibroblast Growth Factor Receptor 4 Kinase | Descriptor: | Fibroblast growth factor receptor 4, PHOSPHATE ION | Authors: | Lesca, E, Lammens, A, Huber, R, Augustin, M. | Deposit date: | 2014-07-08 | Release date: | 2014-09-24 | Last modified: | 2014-12-10 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural analysis of the human fibroblast growth factor receptor 4 kinase. J.Mol.Biol., 426, 2014
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4TYG
| Structural analysis of the human Fibroblast Growth Factor Receptor 4 Kinase | Descriptor: | ACETATE ION, Fibroblast growth factor receptor 4 | Authors: | Lesca, E, Lammens, A, Huber, R, Augustin, M. | Deposit date: | 2014-07-08 | Release date: | 2014-09-24 | Last modified: | 2014-12-10 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural analysis of the human fibroblast growth factor receptor 4 kinase. J.Mol.Biol., 426, 2014
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4TYI
| Structural analysis of the human Fibroblast Growth Factor Receptor 4 | Descriptor: | 4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2(1H)-one, Fibroblast growth factor receptor 4 | Authors: | Lesca, E, Lammens, A, Huber, R, Augustin, M. | Deposit date: | 2014-07-08 | Release date: | 2014-09-24 | Last modified: | 2014-12-10 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Structural analysis of the human fibroblast growth factor receptor 4 kinase. J.Mol.Biol., 426, 2014
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4TYJ
| Structural analysis of the human Fibroblast Growth Factor Receptor 4 Kinase | Descriptor: | 1,2-ETHANEDIOL, 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide, Fibroblast growth factor receptor 4, ... | Authors: | Lesca, E, Lammens, A, Huber, R, Augustin, M. | Deposit date: | 2014-07-08 | Release date: | 2014-09-24 | Last modified: | 2014-12-10 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Structural analysis of the human fibroblast growth factor receptor 4 kinase. J.Mol.Biol., 426, 2014
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6PYR
| Human PI3Kdelta in complex with Compound 2-10 ((3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-dihydro-2H-indol-2-one) | Descriptor: | (3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-dihydro-2H-indol-2-one, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Lesburg, C.A, Augustin, M.A. | Deposit date: | 2019-07-30 | Release date: | 2019-08-28 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Design of selective PI3K delta inhibitors using an iterative scaffold-hopping workflow. Bioorg.Med.Chem.Lett., 29, 2019
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6PYS
| Human PI3Kalpha in complex with Compound 2-10 ((3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-dihydro-2H-indol-2-one) | Descriptor: | (3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-dihydro-2H-indol-2-one, GLYCEROL, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Lesburg, C.A, Augustin, M.A. | Deposit date: | 2019-07-30 | Release date: | 2019-08-28 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Design of selective PI3K delta inhibitors using an iterative scaffold-hopping workflow. Bioorg.Med.Chem.Lett., 29, 2019
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6PYU
| Human PI3Kdelta in complex with Compound 4-2 ((3S)-1'-(cyclopropanecarbonyl)-5-(quinoxalin-6-yl)spiro[indole-3,2'-pyrrolidin]-2(1H)-one) | Descriptor: | (3S)-1'-(cyclopropanecarbonyl)-5-(quinoxalin-6-yl)spiro[indole-3,2'-pyrrolidin]-2(1H)-one, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Lesburg, C.A, Augustin, M.A. | Deposit date: | 2019-07-30 | Release date: | 2019-08-28 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.54 Å) | Cite: | Design of selective PI3K delta inhibitors using an iterative scaffold-hopping workflow. Bioorg.Med.Chem.Lett., 29, 2019
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6OCU
| HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 29 | Descriptor: | 5-{(3R)-3-methyl-4-[(1R,2R)-2-methylcyclopropane-1-carbonyl]piperazin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)pyrazine-2-carbonitrile, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Lesburg, C.A, Augustin, M.A. | Deposit date: | 2019-03-25 | Release date: | 2019-12-11 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.77 Å) | Cite: | Discovery and optimization of heteroaryl piperazines as potent and selective PI3K delta inhibitors. Bioorg.Med.Chem.Lett., 30, 2020
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6OCO
| HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 6 | Descriptor: | 4-[(1S,4S)-5-(3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-3-yl)pyrimidine-5-carbonitrile, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Lesburg, C.A, Augustin, M.A. | Deposit date: | 2019-03-25 | Release date: | 2019-12-11 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Discovery and optimization of heteroaryl piperazines as potent and selective PI3K delta inhibitors. Bioorg.Med.Chem.Lett., 30, 2020
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1U7Z
| Phosphopantothenoylcysteine synthetase from E. coli, 4'-phosphopantothenoyl-CMP complex | Descriptor: | Coenzyme A biosynthesis bifunctional protein coaBC, PHOSPHORIC ACID MONO-[3-(3-{[5-(4-AMINO-2-OXO-2H-PYRIMIDIN-1-YL)-3,4- DIHYDROXY-TETRAHYDRO-FURAN-2- YLMETHOXY]-HYDROXY-PHOSPHORYLOXY}-3-OXO-PROPYLCARBAMOYL)-3-HYDROXY-2,2- DIMETHYL-PROPYL] ESTER | Authors: | Stanitzek, S, Augustin, M.A, Huber, R, Kupke, T, Steinbacher, S. | Deposit date: | 2004-08-04 | Release date: | 2004-11-30 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural Basis of CTP-Dependent Peptide Bond Formation in Coenzyme A Biosynthesis Catalyzed by Escherichia coli PPC Synthetase STRUCTURE, 12, 2004
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