6E5B
 
 | | Human Immunoproteasome 20S particle in complex with compound 1 | | Descriptor: | Proteasome subunit alpha type-1, Proteasome subunit alpha type-2, Proteasome subunit alpha type-3, ... | | Authors: | Steinbacher, S, Augustin, M, Blaesse, M, Harris, S.F. | | Deposit date: | 2018-07-19 | | Release date: | 2019-09-11 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Design and Evaluation of Highly Selective Human Immunoproteasome Inhibitors Reveal a Compensatory Process That Preserves Immune Cell Viability.
J.Med.Chem., 62, 2019
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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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1U7U
 | | Phosphopantothenoylcysteine synthetase from E. coli | | Descriptor: | Coenzyme A biosynthesis bifunctional protein coaBC | | Authors: | Stanitzek, S, Augustin, M.A, Huber, R, Kupke, T, Steinbacher, S. | | Deposit date: | 2004-08-04 | | Release date: | 2004-11-30 | | Last modified: | 2021-11-10 | | Method: | X-RAY DIFFRACTION (2.4 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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1U80
 | | Phosphopantothenoylcysteine synthetase from E. coli, CMP complex | | Descriptor: | CYTIDINE-5'-MONOPHOSPHATE, Coenzyme A biosynthesis bifunctional protein coaBC, PHOSPHATE ION | | Authors: | Stanitzek, S, Augustin, M.A, Huber, R, Kupke, T, Steinbacher, S. | | Deposit date: | 2004-08-04 | | Release date: | 2004-11-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.85 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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1U7W
 | | Phosphopantothenoylcysteine synthetase from E. coli, CTP-complex | | Descriptor: | CALCIUM ION, CYTIDINE-5'-TRIPHOSPHATE, Coenzyme A biosynthesis bifunctional protein coaBC | | 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 (2.5 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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4LI5
 | | EGFR-K IN COMPLEX WITH N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-phenyl] Prop-2-enamide | | Descriptor: | Epidermal growth factor receptor, N-(3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)propanamide, SODIUM ION | | Authors: | Debreczeni, J.E, Seiffert, G.B, Kiefersauer, R, Augustin, M, Nagel, S, Ward, R, Anderton, M, Ashton, S, Bethel, P, Box, M, Butterworth, S, Colclough, N, Chroley, C, Chuaqui, C, Cross, D, Eberlein, C, Finlay, R, Hill, G, Grist, M, Klinowska, T, Lane, C, Martin, S, Orme, J, Smith, P, Wang, F, Waring, M. | | Deposit date: | 2013-07-02 | | Release date: | 2013-08-28 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Structure- and Reactivity-Based Development of Covalent Inhibitors of the Activating and Gatekeeper Mutant Forms of the Epidermal Growth Factor Receptor (EGFR).
J.Med.Chem., 56, 2013
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7LM2
 | | HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 3C | | Descriptor: | 1,2-ETHANEDIOL, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ... | | Authors: | Lesburg, C.A, Augustin, M. | | Deposit date: | 2021-02-05 | | Release date: | 2021-04-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Projected Dose Optimization of Amino- and Hydroxypyrrolidine Purine PI3K delta Immunomodulators.
J.Med.Chem., 64, 2021
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5BYZ
 | | ERK5 in complex with small molecule | | Descriptor: | 4-({5-fluoro-4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)-N-[2-(piperidin-1-yl)ethyl]benzamide, GLYCEROL, Mitogen-activated protein kinase 7 | | Authors: | Chen, H, Tucker, J, Wang, X, Gavine, P.R, Philips, C, Augustin, M.A, Schreiner, P, Steinbacher, S, Preston, M, Ogg, D. | | Deposit date: | 2015-06-11 | | Release date: | 2016-05-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Discovery of a novel allosteric inhibitor-binding site in ERK5: comparison with the canonical kinase hinge ATP-binding site.
Acta Crystallogr D Struct Biol, 72, 2016
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5BYY
 | | ERK5 IN COMPLEX WITH SMALL MOLECULE | | Descriptor: | 2-{[2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Mitogen-activated protein kinase 7 | | Authors: | Chen, H, Tucker, J, Wang, X, Gavine, P.R, Philips, C, Augustin, M.A, Schreiner, P, Steinbacher, S, Preston, M, Ogg, D. | | Deposit date: | 2015-06-11 | | Release date: | 2016-05-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Discovery of a novel allosteric inhibitor-binding site in ERK5: comparison with the canonical kinase hinge ATP-binding site.
Acta Crystallogr D Struct Biol, 72, 2016
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5WR7
 | | Crystal structure of Trk-A complexed with a selective inhibitor CH7057288 | | Descriptor: | High affinity nerve growth factor receptor, N-tert-butyl-2-[2-[6,6-dimethyl-8-(methylsulfonylamino)-11-oxidanylidene-naphtho[2,3-b][1]benzofuran-3-yl]ethynyl]-6-methyl-pyridine-4-carboxamide | | Authors: | Tanaka, H, Blaesse, M, Augustin, M, Goesser, C. | | Deposit date: | 2016-11-30 | | Release date: | 2017-12-06 | | Last modified: | 2018-12-19 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Selective TRK Inhibitor CH7057288 against TRK Fusion-Driven Cancer.
Mol. Cancer Ther., 17, 2018
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5C7X
 | | Crystal structure of MOR04357, a neutralizing anti-human GM-CSF antibody Fab fragment in complex with human GM-CSF | | Descriptor: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, DI(HYDROXYETHYL)ETHER, Granulocyte-macrophage colony-stimulating factor, ... | | Authors: | Eylenstein, R, Weinfurtner, D, Steidl, S, Boettcher, J, Augustin, M. | | Deposit date: | 2015-06-25 | | Release date: | 2015-10-14 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Molecular basis of in vitro affinity maturation and functional evolution of a neutralizing anti-human GM-CSF antibody.
Mabs, 8, 2016
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5D72
 | | Crystal structure of MOR04252, a neutralizing anti-human GM-CSF antibody Fab fragment in complex with human GM-CSF | | Descriptor: | DI(HYDROXYETHYL)ETHER, Granulocyte-macrophage colony-stimulating factor, Immunglobulin G1 Fab fragment, ... | | Authors: | Eylenstein, R, Weinfurtner, D, Steidl, S, Boettcher, J, Augustin, M. | | Deposit date: | 2015-08-13 | | Release date: | 2015-10-14 | | Last modified: | 2016-01-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Molecular basis of in vitro affinity maturation and functional evolution of a neutralizing anti-human GM-CSF antibody.
Mabs, 8, 2016
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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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5D7S
 | | Crystal structure of MOR04357, a neutralizing anti-human GM-CSF antibody Fab fragment | | Descriptor: | (2S,3S)-butane-2,3-diol, Immunglobulin G1 Fab fragment, heavy chain, ... | | Authors: | Eylenstein, R, Weinfurtner, D, Steidl, S, Boettcher, J, Augustin, M. | | Deposit date: | 2015-08-14 | | Release date: | 2015-10-14 | | Last modified: | 2016-01-13 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Molecular basis of in vitro affinity maturation and functional evolution of a neutralizing anti-human GM-CSF antibody.
Mabs, 8, 2016
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6GGH
 | | Human jak1 kinase domain in complex with inhibitor | | Descriptor: | Tyrosine-protein kinase JAK1, ~{N}-[5-methyl-4-[7-[[(2~{R})-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1~{H}-indol-3-yl]pyrimidin-2-yl]cyclopropanecarboxamide | | Authors: | Read, J.A, Augustin, M, Lammens, A. | | Deposit date: | 2018-05-03 | | Release date: | 2019-05-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Inhibition of local lung inflammation by a potent and selective JAK1 inhibitor; activation of JAK1, but not JAK3, is critical to IL-4R mediated immune cell signalling
To Be Published
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5D71
 | | Crystal structure of MOR04302, a neutralizing anti-human GM-CSF antibody Fab fragment in complex with human GM-CSF | | Descriptor: | DI(HYDROXYETHYL)ETHER, Granulocyte-macrophage colony-stimulating factor, Immunglobulin G1 Fab fragment, ... | | Authors: | Eylenstein, R, Weinfurtner, D, Steidl, S, Boettcher, J, Augustin, M. | | Deposit date: | 2015-08-13 | | Release date: | 2015-10-14 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Molecular basis of in vitro affinity maturation and functional evolution of a neutralizing anti-human GM-CSF antibody.
Mabs, 8, 2016
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5D70
 | | Crystal structure of MOR03929, a neutralizing anti-human GM-CSF antibody Fab fragment in complex with human GM-CSF | | Descriptor: | Granulocyte-macrophage colony-stimulating factor, Immunglobulin G1 Fab fragment, heavy chain, ... | | Authors: | Eylenstein, R, Weinfurtner, D, Steidl, S, Boettcher, J, Augustin, M. | | Deposit date: | 2015-08-13 | | Release date: | 2015-10-14 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Molecular basis of in vitro affinity maturation and functional evolution of a neutralizing anti-human GM-CSF antibody.
Mabs, 8, 2016
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6T3J
 | | Dual Epitope Targeting by Anti-DR5 Antibodies | | Descriptor: | IgG1-hDR5-01-Heavy Chain, IgG1-hDR5-01-Light Chain, IgG1-hDR5-05-Heavy Chain, ... | | Authors: | Tauchert, M.J, Augustin, M, Krapp, S, Overdijk, M.B, Breij, E.C.W, Hibbert, R.G. | | Deposit date: | 2019-10-11 | | Release date: | 2020-09-16 | | Last modified: | 2020-10-14 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Dual Epitope Targeting and Enhanced Hexamerization by DR5 Antibodies as a Novel Approach to Induce Potent Antitumor Activity Through DR5 Agonism.
Mol.Cancer Ther., 19, 2020
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5CZB
 | | HCV NS5B IN COMPLEX WITH LIGAND IDX17119-5 | | Descriptor: | 1-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-{[(R)-(2,4-dimethylphenyl)(methoxy)phosphoryl]amino}-1H-pyrazole-4-carboxylic acid, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Pierra, C, Dousson, C, Augustin, M. | | Deposit date: | 2015-07-31 | | Release date: | 2016-06-15 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Synthesis of potent and broad genotypically active NS5B HCV non-nucleoside inhibitors binding to the thumb domain allosteric site 2 of the viral polymerase.
Bioorg.Med.Chem.Lett., 26, 2016
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5DXU
 | | p110delta/p85alpha with GDC-0326 | | Descriptor: | (2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Heffron, T.P, Heald, R.A, Ndubaku, C, Wei, B.Q, Augustin, M, Do, S, Edgar, K, Eigenbrot, C, Friedman, L, Gancia, E, Jackson, P.S, Jones, G, Kolesnikov, A, Lee, L.B, Lesnick, J.D, Lewis, C, McLean, N, Mortle, M, Nonomiya, J, Pang, J, Price, S, Prior, W.W, Salphati, L, Sideris, S, Staben, S.T, Steinbacher, S, Tsui, V, Wallin, J, Sampath, D, Olivero, A. | | Deposit date: | 2015-09-23 | | Release date: | 2016-01-27 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | The Rational Design of Selective Benzoxazepin Inhibitors of the alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326).
J.Med.Chem., 59, 2016
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5DXT
 | | p110alpha with GDC-0326 | | Descriptor: | (2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide, 1,2-ETHANEDIOL, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Heffron, T.P, Heald, R.A, Ndubaku, C, Wei, B.Q, Augustin, M, Do, S, Edgar, K, Eigenbrot, C, Friedman, L, Gancia, E, Jackson, P.S, Jones, G, Kolesnikov, A, Lee, L.B, Lesnick, J.D, Lewis, C, McLean, N, Mortle, M, Nonomiya, J, Pang, J, Price, S, Prior, W.W, Salphati, L, Sideris, S, Staben, S.T, Steinbacher, S, Tsui, V, Wallin, J, Sampath, D, Olivero, A. | | Deposit date: | 2015-09-23 | | Release date: | 2016-01-27 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | The Rational Design of Selective Benzoxazepin Inhibitors of the alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326).
J.Med.Chem., 59, 2016
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5DXH
 | | p110alpha/p85alpha with compound 5 | | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, methyl {2-[4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl}carbamate | | Authors: | Heffron, T.P, Heald, R.A, Ndubaku, C, Wei, B.Q, Augustin, M, Do, S, Edgar, K, Eigenbrot, C, Friedman, L, Gancia, E, Jackson, P.S, Jones, G, Kolesnikov, A, Lee, L.B, Lesnick, J.D, Lewis, C, McLean, N, Mortle, M, Nonomiya, J, Pang, J, Price, S, Prior, W.W, Salphati, L, Sideris, S, Staben, S, Steinbacher, S, Tsui, V, Wallin, J, Sampath, D, Olivero, A. | | Deposit date: | 2015-09-23 | | Release date: | 2016-01-27 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | The Rational Design of Selective Benzoxazepin Inhibitors of the alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326).
J.Med.Chem., 59, 2016
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