3SOS
 
 | | Benzothiazinone inhibitor in complex with FXIa | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CITRIC ACID, Coagulation factor XI, ... | | Authors: | Fradera, X, Kazemier, B, Oubrie, A. | | Deposit date: | 2011-06-30 | | Release date: | 2012-04-11 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | High-resolution crystal structures of factor XIa coagulation factor in complex with nonbasic high-affinity synthetic inhibitors.
Acta Crystallogr.,Sect.F, 68, 2012
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3SOR
 | | Factor XIa in complex with a clorophenyl-tetrazole inhibitor | | Descriptor: | CITRIC ACID, Coagulation factor XI, {4-[(N-{3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}-L-phenylalanyl)amino]phenyl}acetic acid | | Authors: | Kazemier, B, Oubrie, A. | | Deposit date: | 2011-06-30 | | Release date: | 2012-04-11 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | High-resolution crystal structures of factor XIa coagulation factor in complex with nonbasic high-affinity synthetic inhibitors.
Acta Crystallogr.,Sect.F, 68, 2012
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8BYU
 | | Crystal Structure of HexaBody-CD38 Fab in complex with CD38 | | Descriptor: | 1,2-ETHANEDIOL, ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1, Fab Heavy Chain, ... | | Authors: | Freier, R, Krapp, S, Hibbert, R.G. | | Deposit date: | 2022-12-14 | | Release date: | 2023-07-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Preclinical anti-tumour activity of HexaBody-CD38, a next-generation CD38 antibody with superior complement-dependent cytotoxic activity.
Ebiomedicine, 93, 2023
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7M7D
 | | Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with IACS-8968 | | Descriptor: | (5S)-6,6-dimethyl-8-[(4S)-7-(trifluoromethyl)imidazo[1,5-a]pyridin-5-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Leonard, P.G, Cross, J.B. | | Deposit date: | 2021-03-27 | | Release date: | 2021-09-01 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of IACS-9779 and IACS-70465 as Potent Inhibitors Targeting Indoleamine 2,3-Dioxygenase 1 (IDO1) Apoenzyme.
J.Med.Chem., 64, 2021
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7M63
 | | Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with IACS-70099 | | Descriptor: | (2R)-N-(4-chlorophenyl)-2-[(1R,3S,5S,6r)-3-(5,6-difluoro-1H-benzimidazol-1-yl)bicyclo[3.1.0]hexan-6-yl]propanamide, Indoleamine 2,3-dioxygenase 1 | | Authors: | Leonard, P.G, Cross, J.B. | | Deposit date: | 2021-03-25 | | Release date: | 2021-09-01 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Discovery of IACS-9779 and IACS-70465 as Potent Inhibitors Targeting Indoleamine 2,3-Dioxygenase 1 (IDO1) Apoenzyme.
J.Med.Chem., 64, 2021
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2OEF
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7NVQ
 | | Aerosol-soaked human cdk2 crystals with Staurosporine | | Descriptor: | 1,2-ETHANEDIOL, Cyclin-dependent kinase 2, STAUROSPORINE | | Authors: | Ross, B, Huber, R. | | Deposit date: | 2021-03-15 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Aerosol-based ligand soaking of reservoir-free protein crystals.
J.Appl.Crystallogr., 54, 2021
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2OEG
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1GQF
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7P3I
 | | Crystal structure of human CD40/TNFRSF5 in complex with the anti-CD40 DARPin protein | | Descriptor: | Darpin, SODIUM ION, Tumor necrosis factor receptor superfamily member 5 | | Authors: | Malvezzi, F, Mangold, S, Hospodarsch, T, Reichen, C, Iss, C, Lammens, A, Krapp, S, Domke, C. | | Deposit date: | 2021-07-07 | | Release date: | 2022-04-06 | | Last modified: | 2022-05-11 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | A Multispecific Anti-CD40 DARPin Construct Induces Tumor-Selective CD40 Activation and Tumor Regression.
Cancer Immunol Res, 10, 2022
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7OXL
 | | Crystal structure of human Spermine Oxidase | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, FAD-MDL72527 adduct, ... | | Authors: | Impagliazzo, A, Johannsson, S, Thomsen, M, Krapp, S. | | Deposit date: | 2021-06-22 | | Release date: | 2022-07-13 | | Last modified: | 2022-08-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of human spermine oxidase in complex with a highly selective allosteric inhibitor.
Commun Biol, 5, 2022
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7OY0
 | | Structure of human Spermine Oxidase in complex with a highly selective allosteric inhibitor | | Descriptor: | 4-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]phenol, CHLORIDE ION, FAD-MDL72527 adduct, ... | | Authors: | Impagliazzo, A, Thomsen, M, Johannsson, S, Krapp, S. | | Deposit date: | 2021-06-23 | | Release date: | 2022-07-13 | | Last modified: | 2022-08-17 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Structure of human spermine oxidase in complex with a highly selective allosteric inhibitor.
Commun Biol, 5, 2022
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6TRW
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6TRX
 | | Crystal structure of DPP8 in complex with 1G244 | | Descriptor: | (2~{S})-2-azanyl-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butane-1,4-dione, Dipeptidyl peptidase 8, PHOSPHATE ION, ... | | Authors: | Ross, B.H, Huber, R. | | Deposit date: | 2019-12-19 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Aerosol-based ligand soaking of reservoir-free protein crystals.
J.Appl.Crystallogr., 54, 2021
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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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6VN2
 | | USP7 IN COMPLEX WITH LIGAND COMPOUND 18 | | Descriptor: | 1-({7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl}methyl)-1H-pyrrole-2,5-dione, ACETATE ION, Ubiquitin carboxyl-terminal hydrolase 7 | | Authors: | Leger, P.R, Wustrow, D.J, Hu, D.X, Krapp, S, Maskos, K, Blaesse, M. | | Deposit date: | 2020-01-29 | | Release date: | 2020-04-29 | | Last modified: | 2020-06-17 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity.
J.Med.Chem., 63, 2020
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6VN3
 | | USP7 IN COMPLEX WITH LIGAND COMPOUND 23 | | Descriptor: | 1-{[7-(5-chloro-2-{[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy}-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl}-1H-pyrrole-2,5-dione, Ubiquitin carboxyl-terminal hydrolase 7 | | Authors: | Leger, P.R, Wustrow, D.J, Hu, D.X, Krapp, S, Maskos, K, Blaesse, M. | | Deposit date: | 2020-01-29 | | Release date: | 2020-04-29 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity.
J.Med.Chem., 63, 2020
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6VN6
 | | USP7 IN COMPLEX WITH LIGAND COMPOUND 14 | | Descriptor: | Ubiquitin carboxyl-terminal hydrolase 7, ZINC ION, [(2R)-5-chloro-7-{2-[(2S)-1-chloro-2,3-dihydroxypropan-2-yl]thieno[3,2-b]pyridin-7-yl}-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone | | Authors: | Leger, P.R, Wustrow, D.J, Hu, D.X, Krapp, S, Maskos, K, Blaesse, M. | | Deposit date: | 2020-01-29 | | Release date: | 2020-04-29 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity.
J.Med.Chem., 63, 2020
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6VN5
 | | USP7 IN COMPLEX WITH LIGAND COMPOUND 7 | | Descriptor: | Ubiquitin carboxyl-terminal hydrolase 7, [(2R)-7-(2-aminopyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone | | Authors: | Leger, P.R, Wustrow, D.J, Hu, D.X, Krapp, S, Maskos, K, Blaesse, M. | | Deposit date: | 2020-01-29 | | Release date: | 2020-04-29 | | Last modified: | 2020-06-10 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity.
J.Med.Chem., 63, 2020
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6VN4
 | | USP7 IN COMPLEX WITH LIGAND COMPOUND 1 | | Descriptor: | 3-({4-hydroxy-1-[(2R)-2-methyl-3-phenylpropanoyl]piperidin-4-yl}methyl)quinazolin-4(3H)-one, Ubiquitin carboxyl-terminal hydrolase 7 | | Authors: | Leger, P.R, Wustrow, D.J, Hu, D.X, Krapp, S, Maskos, K, Blaesse, M. | | Deposit date: | 2020-01-29 | | Release date: | 2020-04-29 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity.
J.Med.Chem., 63, 2020
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6S41
 | | CRYSTAL STRUCTURE OF PXR IN COMPLEX WITH XPC-7455 | | Descriptor: | 4-[[(1~{S})-1-[2,5-bis(fluoranyl)phenyl]ethyl]amino]-5-chloranyl-2-fluoranyl-~{N}-(1,3-thiazol-4-yl)benzenesulfonamide, Nuclear receptor subfamily 1 group I member 2 | | Authors: | Focken, T, Maskos, K, Griessner, A, Krapp, S. | | Deposit date: | 2019-06-26 | | Release date: | 2019-10-02 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Identification of CNS-Penetrant Aryl Sulfonamides as Isoform-Selective NaV1.6 Inhibitors with Efficacy in Mouse Models of Epilepsy.
J.Med.Chem., 62, 2019
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4DFN
 | | Crystal structure of spleen tyrosine kinase complexed with an adamantylpyrazine inhibitor | | Descriptor: | 3-amino-6-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]-N-[(1R,2r,3S,5s,7s)-5-hydroxyadamantan-2-yl]pyrazine-2-carboxamide, Tyrosine-protein kinase SYK | | Authors: | Lopez, M, Segarra, V, Vidal, B, Wenzkowski, C, Jestel, A, Krapp, S, Blaesse, M, Nagel, S, Schreiner, P. | | Deposit date: | 2012-01-24 | | Release date: | 2012-04-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Pyrazine-based Syk kinase inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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4DFL
 | | Crystal structure of spleen tyrosine kinase complexed with a sulfonamidopyrazine piperidine inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 3-amino-6-{3-[(methylsulfonyl)amino]phenyl}-N-(piperidin-4-ylmethyl)pyrazine-2-carboxamide, SULFATE ION, ... | | Authors: | Lopez, M, Segarra, V, Vidal, B, Wenzkowski, C, Jestel, A, Krapp, S, Blaesse, M, Nagel, S, Schreiner, P. | | Deposit date: | 2012-01-24 | | Release date: | 2012-04-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Pyrazine-based Syk kinase inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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6TCU
 | | Glycogen synthase kinase-3 beta (GSK3b) in complex with ligand 1 | | Descriptor: | 5-[2,3-bis(fluoranyl)phenyl]-~{N}-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1~{H}-indazole-3-carboxamide, ACETATE ION, Glycogen synthase kinase-3 beta | | Authors: | Lammens, A, Krapp, S, Buonfiglio, R, Ombrato, R. | | Deposit date: | 2019-11-06 | | Release date: | 2020-09-16 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Optimization of Indazole-Based GSK-3 Inhibitors with Mitigated hERG Issue andIn VivoActivity in a Mood Disorder Model.
Acs Med.Chem.Lett., 11, 2020
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4F4P
 | | SYK in COMPLEX WITH LIGAND LASW836 | | Descriptor: | N-{6-[3-(piperazin-1-yl)phenyl]pyridin-2-yl}-4-(trifluoromethyl)pyridin-2-amine, SULFATE ION, Tyrosine-protein kinase SYK | | Authors: | Lopez, M, Segarra, V, Vidal, B, Wenzkowski, C, Jestel, A, Krapp, S, Blaesse, M, Nagel, S, Schreiner, P. | | Deposit date: | 2012-05-11 | | Release date: | 2012-12-12 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Highly potent aminopyridines as Syk kinase inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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