8VXE
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![BU of 8vxe by Molmil](/molmil-images/mine/8vxe) | Structure of p38 alpha (Mitogen-activated protein kinase 14) complexed with inhibitor 6 | Descriptor: | (4M)-4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine, Mitogen-activated protein kinase 14 | Authors: | Blaesse, M, Steinbacher, S, Shaffer, P.L, Sharma, S, Thompson, A.A. | Deposit date: | 2024-02-04 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structure-Based Optimization of Selective and Brain Penetrant CK1 delta Inhibitors for the Treatment of Circadian Disruptions. Acs Med.Chem.Lett., 15, 2024
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1G63
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![BU of 1g63 by Molmil](/molmil-images/mine/1g63) | PEPTIDYL-CYSTEINE DECARBOXYLASE EPID | Descriptor: | EPIDERMIN MODIFYING ENZYME EPID, FLAVIN MONONUCLEOTIDE | Authors: | Blaesse, M, Kupke, T, Huber, R, Steinbac, S. | Deposit date: | 2000-11-03 | Release date: | 2001-05-03 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structure of the peptidyl-cysteine decarboxylase EpiD complexed with a pentapeptide substrate. EMBO J., 19, 2000
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1G5Q
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![BU of 1g5q by Molmil](/molmil-images/mine/1g5q) | EPID H67N COMPLEXED WITH SUBSTRATE PEPTIDE DSYTC | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, EPIDERMIN MODIFYING ENZYME EPID, FLAVIN MONONUCLEOTIDE, ... | Authors: | Blaesse, M, Kupke, T, Huber, R, Steinbacher, S. | Deposit date: | 2000-11-02 | Release date: | 2001-05-02 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | Crystal structure of the peptidyl-cysteine decarboxylase EpiD complexed with a pentapeptide substrate. EMBO J., 19, 2000
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1P3Y
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![BU of 1p3y by Molmil](/molmil-images/mine/1p3y) | MrsD from Bacillus sp. HIL-Y85/54728 | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, MrsD protein | Authors: | Blaesse, M, Kupke, T, Huber, R, Steinbacher, S. | Deposit date: | 2003-04-19 | Release date: | 2003-08-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.54 Å) | Cite: | Structure of MrsD, an FAD-binding protein of the HFCD family. Acta Crystallogr.,Sect.D, 59, 2003
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6T8P
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![BU of 6t8p by Molmil](/molmil-images/mine/6t8p) | HKATII IN COMPLEX WITH LIGAND (2R)-N-benzyl-1-[6-methyl-5-(oxan-4-yl)-7-oxo-6H,7H-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide | Descriptor: | 1,2-ETHANEDIOL, 3,5-bis(fluoranyl)-~{N}-[5-[(2~{R})-2-(3-fluorophenyl)-3-methyl-butyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide, IODIDE ION, ... | Authors: | Blaesse, M, Venalainen, J. | Deposit date: | 2019-10-24 | Release date: | 2020-03-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Discovery of sulfonamides and 9-oxo-2,8-diazaspiro[5,5]undecane-2-carboxamides as human kynurenine aminotransferase 2 (KAT2) inhibitors. Bioorg.Med.Chem.Lett., 30, 2020
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6T8Q
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![BU of 6t8q by Molmil](/molmil-images/mine/6t8q) | HKATII IN COMPLEX WITH LIGAND (2R)-N-benzyl-1-[6-methyl-5-(oxan-4-yl)-7-oxo-6H,7H-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide | Descriptor: | (2~{R})-1-[6-methyl-5-(oxan-4-yl)-7-oxidanylidene-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-~{N}-(phenylmethyl)pyrrolidine-2-carboxamide, ACETATE ION, CADMIUM ION, ... | Authors: | Blaesse, M, Venalainen, J. | Deposit date: | 2019-10-24 | Release date: | 2020-03-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Discovery of sulfonamides and 9-oxo-2,8-diazaspiro[5,5]undecane-2-carboxamides as human kynurenine aminotransferase 2 (KAT2) inhibitors. Bioorg.Med.Chem.Lett., 30, 2020
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6B8A
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![BU of 6b8a by Molmil](/molmil-images/mine/6b8a) | Crystal structure of MvfR ligand binding domain in complex with M64 | Descriptor: | 2-[(5-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide, COBALT HEXAMMINE(III), DNA-binding transcriptional regulator | Authors: | Kitao, T, Steinbacher, S, Maskos, K, Blaesse, M, Rahme, L.G. | Deposit date: | 2017-10-05 | Release date: | 2018-01-31 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Molecular Insights into Function and Competitive Inhibition ofPseudomonas aeruginosaMultiple Virulence Factor Regulator. MBio, 9, 2018
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6E5B
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![BU of 6e5b by Molmil](/molmil-images/mine/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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1ZRZ
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![BU of 1zrz by Molmil](/molmil-images/mine/1zrz) | Crystal Structure of the Catalytic Domain of Atypical Protein Kinase C-iota | Descriptor: | 3-{1-[3-(DIMETHYLAMINO)PROPYL]-1H-INDOL-3-YL}-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE, Protein kinase C, iota | Authors: | Messerschmidt, A, Macieira, S, Velarde, M, Baedeker, M, Benda, C, Jestel, A, Brandstetter, H, Neuefeind, T, Blaesse, M, Structural Proteomics in Europe (SPINE) | Deposit date: | 2005-05-23 | Release date: | 2005-09-13 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Crystal Structure of the Catalytic Domain of Human Atypical Protein Kinase C-iota Reveals Interaction Mode of Phosphorylation Site in Turn Motif J.Mol.Biol., 352, 2005
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1MVN
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![BU of 1mvn by Molmil](/molmil-images/mine/1mvn) | PPC decarboxylase mutant C175S complexed with pantothenoylaminoethenethiol | Descriptor: | 2,4-DIHYDROXY-N-[2-(2-MERCAPTO-VINYLCARBAMOYL)-ETHYL]-3,3-DIMETHYL-BUTYRAMIDE, FLAVIN MONONUCLEOTIDE, PPC decarboxylase AtHAL3a | Authors: | Steinbacher, S, Hernandez-Acosta, P, Bieseler, B, Blaesse, M, Huber, R, Culianez-Macia, F.A, Kupke, T. | Deposit date: | 2002-09-26 | Release date: | 2003-03-04 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Crystal Structure of the Plant PPC Decarboxylase AtHAL3a Complexed with an Ene-thiol Reaction Intermediate J.Mol.Biol., 327, 2003
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1MVL
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![BU of 1mvl by Molmil](/molmil-images/mine/1mvl) | PPC decarboxylase mutant C175S | Descriptor: | FLAVIN MONONUCLEOTIDE, PPC decarboxylase AtHAL3a | Authors: | Steinbacher, S, Hernandez-Acosta, P, Bieseler, B, Blaesse, M, Huber, R, Culianez-Macia, F.A, Kupke, T. | Deposit date: | 2002-09-26 | Release date: | 2003-03-04 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structure of the Plant PPC Decarboxylase AtHAL3a Complexed with an Ene-thiol Reaction Intermediate J.Mol.Biol., 327, 2003
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3RGF
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![BU of 3rgf by Molmil](/molmil-images/mine/3rgf) | Crystal Structure of human CDK8/CycC | Descriptor: | 1,2-ETHANEDIOL, 4-{4-[({[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBONYL)AMINO]PHENOXY}-N-METHYLPYRIDINE-2-CARBOXAMIDE, Cyclin-C, ... | Authors: | Schneider, E.V, Boettcher, J, Blaesse, M, Huber, R, Maskos, K. | Deposit date: | 2011-04-08 | Release date: | 2011-08-10 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The Structure of CDK8/CycC Implicates Specificity in the CDK/Cyclin Family and Reveals Interaction with a Deep Pocket Binder. J.Mol.Biol., 412, 2011
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5WR7
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![BU of 5wr7 by Molmil](/molmil-images/mine/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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4EAW
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![BU of 4eaw by Molmil](/molmil-images/mine/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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5M6U
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![BU of 5m6u by Molmil](/molmil-images/mine/5m6u) | HUMAN PI3KDELTA IN COMPLEX WITH LASW1579 | Descriptor: | 4-azanyl-6-[[(1~{S})-1-(4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Segarra, V, Hernandez, B, Lozoya, E, Blaesse, M, Hoeppner, S, Jestel, A. | Deposit date: | 2016-10-26 | Release date: | 2017-02-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Discovery of a Potent, Selective, and Orally Available PI3K delta Inhibitor for the Treatment of Inflammatory Diseases. ACS Med Chem Lett, 8, 2017
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1G8G
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![BU of 1g8g by Molmil](/molmil-images/mine/1g8g) | ATP SULFURYLASE FROM S. CEREVISIAE: THE BINARY PRODUCT COMPLEX WITH APS | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETIC ACID, ADENOSINE-5'-PHOSPHOSULFATE, ... | Authors: | Ullrich, T.C, Blaesse, M, Huber, R. | Deposit date: | 2000-11-17 | Release date: | 2001-05-23 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal structure of ATP sulfurylase from Saccharomyces cerevisiae, a key enzyme in sulfate activation. EMBO J., 20, 2001
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1G8H
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![BU of 1g8h by Molmil](/molmil-images/mine/1g8h) | ATP SULFURYLASE FROM S. CEREVISIAE: THE TERNARY PRODUCT COMPLEX WITH APS AND PPI | Descriptor: | ACETIC ACID, ADENOSINE-5'-PHOSPHOSULFATE, CADMIUM ION, ... | Authors: | Ullrich, T.C, Blaesse, M, Huber, R. | Deposit date: | 2000-11-17 | Release date: | 2001-05-23 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal structure of ATP sulfurylase from Saccharomyces cerevisiae, a key enzyme in sulfate activation. EMBO J., 20, 2001
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1G8F
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![BU of 1g8f by Molmil](/molmil-images/mine/1g8f) | ATP SULFURYLASE FROM S. CEREVISIAE | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETIC ACID, CADMIUM ION, ... | Authors: | Ullrich, T.C, Blaesse, M, Huber, R. | Deposit date: | 2000-11-17 | Release date: | 2001-05-23 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Crystal structure of ATP sulfurylase from Saccharomyces cerevisiae, a key enzyme in sulfate activation. EMBO J., 20, 2001
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6HGY
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![BU of 6hgy by Molmil](/molmil-images/mine/6hgy) | CRYSTAL STRUCTURE OF CATHEPSIN K WITH N-DESMETHYL THALASSOSPIRAMIDE C | Descriptor: | Cathepsin K, THALASSOSPIRAMIDE C | Authors: | Zakarian, A, Buckman, B.O, Adler, M, Griessner, A, Blaesse, M. | Deposit date: | 2018-08-23 | Release date: | 2019-06-26 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Total Synthesis of Covalent Cysteine Protease Inhibitor N-Desmethyl Thalassospiramide C and Crystallographic Evidence for Its Mode of Action. Org.Lett., 21, 2019
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6Y9S
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![BU of 6y9s by Molmil](/molmil-images/mine/6y9s) | Crystal structure of GSK-3b in complex with the imidazo[1,5-a]pyridine-3-carboxamide inhibitor 16 | Descriptor: | ACETATE ION, Glycogen synthase kinase-3 beta, ~{N}-(oxan-4-ylmethyl)-6-(5-propan-2-yloxypyridin-3-yl)imidazo[1,5-a]pyridine-3-carboxamide | Authors: | Krapp, S, Griessner, A, Blaesse, M, Buonfiglio, R, Ombrato, R. | Deposit date: | 2020-03-10 | Release date: | 2020-05-20 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Discovery of Novel Imidazopyridine GSK-3 beta Inhibitors Supported by Computational Approaches. Molecules, 25, 2020
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6Y9R
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![BU of 6y9r by Molmil](/molmil-images/mine/6y9r) | Crystal structure of GSK-3b in complex with the 1H-indazole-3-carboxamide inhibitor 2 | Descriptor: | ACETATE ION, GLYCEROL, Glycogen synthase kinase-3 beta, ... | Authors: | Krapp, S, Griessner, A, Blaesse, M, Buonfiglio, R, Ombrato, R. | Deposit date: | 2020-03-10 | Release date: | 2020-05-20 | Last modified: | 2020-07-08 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Discovery of Novel Imidazopyridine GSK-3 beta Inhibitors Supported by Computational Approaches. Molecules, 25, 2020
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3U2O
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![BU of 3u2o by Molmil](/molmil-images/mine/3u2o) | Dihydroorotate Dehydrogenase (DHODH) crystal structure in complex with small molecule inhibitor | Descriptor: | ACETATE ION, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | Authors: | Lozoya, E, Segarra, V, Erra, M, Wenzkowski, C, Jestel, A, Krapp, S, Blaesse, M. | Deposit date: | 2011-10-04 | Release date: | 2011-11-16 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Biaryl analogues of teriflunomide as potent DHODH inhibitors. Bioorg.Med.Chem.Lett., 21, 2011
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6VN2
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![BU of 6vn2 by Molmil](/molmil-images/mine/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
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![BU of 6vn3 by Molmil](/molmil-images/mine/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: | 2020-06-17 | 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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6VN4
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![BU of 6vn4 by Molmil](/molmil-images/mine/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: | 2024-04-03 | 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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