6R9Z
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2LVZ
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![BU of 2lvz by Molmil](/molmil-images/mine/2lvz) | Solution structure of a Eosinophil Cationic Protein-trisaccharide heparin mimetic complex | Descriptor: | 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-propan-2-yl 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranoside, Eosinophil cationic protein | Authors: | Garcia Mayoral, M, Canales, A, Diaz, D, Lopez Prados, J, Moussaoui, M, de Paz, J, Angulo, J, Nieto, P, Jimenez Barbero, J, Boix, E, Bruix, M. | Deposit date: | 2012-07-17 | Release date: | 2013-07-31 | Last modified: | 2020-07-29 | Method: | SOLUTION NMR | Cite: | Insights into the glycosaminoglycan-mediated cytotoxic mechanism of eosinophil cationic protein revealed by NMR. Acs Chem.Biol., 8, 2013
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6AU3
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![BU of 6au3 by Molmil](/molmil-images/mine/6au3) | Crystal structure of SETDB1 Tudor domain with aryl triazole fragments | Descriptor: | 1,2-ETHANEDIOL, Histone-lysine N-methyltransferase SETDB1, N-{[2-(3,5-dimethyl-4H-1,2,4-triazol-4-yl)phenyl]methyl}acetamide, ... | Authors: | MADER, P, Mendoza-Sanchez, R, IQBAL, A, DONG, A, DOBROVETSKY, E, CORLESS, V.B, LIEW, S.K, TEMPEL, W, SMIL, D, DELA SENA, C.C, KENNEDY, S, DIAZ, D, HOLOWNIA, A, VEDADI, M, BROWN, P.J, SANTHAKUMAR, V, Bountra, C, Edwards, A.M, YUDIN, A.K, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | Deposit date: | 2017-08-30 | Release date: | 2017-09-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of SETDB1 Tudor domain with aryl triazole fragments to be published
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6AU2
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![BU of 6au2 by Molmil](/molmil-images/mine/6au2) | Crystal structure of SETDB1 Tudor domain with aryl triazole fragments | Descriptor: | 1,2-ETHANEDIOL, 1-methyl-4H,6H-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine, BETA-MERCAPTOETHANOL, ... | Authors: | MADER, P, Mendoza-Sanchez, R, IQBAL, A, DONG, A, DOBROVETSKY, E, CORLESS, V.B, LIEW, S.K, TEMPEL, W, SMIL, D, DELA SENA, C.C, KENNEDY, S, DIAZ, D, HOLOWNIA, A, VEDADI, M, BROWN, P.J, SANTHAKUMAR, V, Bountra, C, Edwards, A.M, YUDIN, A.K, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | Deposit date: | 2017-08-30 | Release date: | 2017-10-11 | Last modified: | 2019-10-16 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Identification and characterization of the first fragment hits for SETDB1 Tudor domain. Bioorg.Med.Chem., 27, 2019
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6VWC
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![BU of 6vwc by Molmil](/molmil-images/mine/6vwc) | Crystal structure of Bcl-xL in complex with tetrahydroisoquinoline-pyridine based inhibitors | Descriptor: | 6-{8-[(1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydroisoquinolin-2(1H)-yl}-3-{1-[(pyridin-4-yl)methyl]-1H-pyrazol-4-yl}pyridine-2-carboxylic acid, Bcl-2-like protein 1 | Authors: | Judge, R.A, Judd, A.S. | Deposit date: | 2020-02-19 | Release date: | 2020-10-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.604 Å) | Cite: | Discovery of A-1331852, a First-in-Class, Potent, and Orally-Bioavailable BCL-X L Inhibitor. Acs Med.Chem.Lett., 11, 2020
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6R50
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6R5C
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6R51
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6R4Y
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6R58
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6R57
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6R4W
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6R56
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![BU of 6r56 by Molmil](/molmil-images/mine/6r56) | Crystal structure of PPEP-1(K101E/E184K) | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Pro-Pro endopeptidase, ZINC ION | Authors: | Pichlo, C, Baumann, U. | Deposit date: | 2019-03-24 | Release date: | 2019-06-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Molecular determinants of the mechanism and substrate specificity ofClostridium difficileproline-proline endopeptidase-1. J.Biol.Chem., 294, 2019
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6R4Z
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6R59
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6R5B
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6R54
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![BU of 6r54 by Molmil](/molmil-images/mine/6r54) | Crystal structure of PPEP-1(E184A) | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, NICKEL (II) ION, Pro-Pro endopeptidase, ... | Authors: | Pichlo, C, Baumann, U. | Deposit date: | 2019-03-24 | Release date: | 2019-06-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.417 Å) | Cite: | Molecular determinants of the mechanism and substrate specificity ofClostridium difficileproline-proline endopeptidase-1. J.Biol.Chem., 294, 2019
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6R4X
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6R55
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![BU of 6r55 by Molmil](/molmil-images/mine/6r55) | Crystal structure of PPEP-1(E184K) | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Pro-Pro endopeptidase, ZINC ION | Authors: | Pichlo, C, Baumann, U. | Deposit date: | 2019-03-24 | Release date: | 2019-06-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.401 Å) | Cite: | Molecular determinants of the mechanism and substrate specificity ofClostridium difficileproline-proline endopeptidase-1. J.Biol.Chem., 294, 2019
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6R53
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![BU of 6r53 by Molmil](/molmil-images/mine/6r53) | Crystal structure of PPEP-1(K101R) | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Pro-Pro endopeptidase, ZINC ION | Authors: | Pichlo, C, Baumann, U. | Deposit date: | 2019-03-24 | Release date: | 2019-06-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.798 Å) | Cite: | Molecular determinants of the mechanism and substrate specificity ofClostridium difficileproline-proline endopeptidase-1. J.Biol.Chem., 294, 2019
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6R52
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![BU of 6r52 by Molmil](/molmil-images/mine/6r52) | Crystal structure of PPEP-1(K101A) | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Pro-Pro endopeptidase, ZINC ION | Authors: | Pichlo, C, Baumann, U. | Deposit date: | 2019-03-24 | Release date: | 2019-06-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.022 Å) | Cite: | Molecular determinants of the mechanism and substrate specificity ofClostridium difficileproline-proline endopeptidase-1. J.Biol.Chem., 294, 2019
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6R5A
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![BU of 6r5a by Molmil](/molmil-images/mine/6r5a) | Crystal structure of PPEP-1(W103F) | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Pro-Pro endopeptidase, ZINC ION | Authors: | Pichlo, C, Baumann, U. | Deposit date: | 2019-03-24 | Release date: | 2019-06-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Molecular determinants of the mechanism and substrate specificity ofClostridium difficileproline-proline endopeptidase-1. J.Biol.Chem., 294, 2019
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6W16
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5IME
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![BU of 5ime by Molmil](/molmil-images/mine/5ime) | Crystal structure of P21-activated kinase 1 (PAK1) in complex with compound 9 | Descriptor: | 8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1(2H)-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one, Serine/threonine-protein kinase PAK 1 | Authors: | Li, D, Wang, W. | Deposit date: | 2016-03-06 | Release date: | 2016-05-25 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.217 Å) | Cite: | Chemically Diverse Group I p21-Activated Kinase (PAK) Inhibitors Impart Acute Cardiovascular Toxicity with a Narrow Therapeutic Window. J.Med.Chem., 59, 2016
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5K4I
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![BU of 5k4i by Molmil](/molmil-images/mine/5k4i) | Crystal Structure of ERK2 in complex with compound 22 | Descriptor: | 1,2-ETHANEDIOL, 1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one, Mitogen-activated protein kinase 1 | Authors: | Yin, J, Wang, W. | Deposit date: | 2016-05-20 | Release date: | 2016-07-06 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Discovery of (S)-1-(1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl)-4-(2-((1-methyl-1H-pyrazol-5-yl)amino)pyrimidin-4-yl)pyridin-2(1H)-one (GDC-0994), an Extracellular Signal-Regulated Kinase 1/2 (ERK1/2) Inhibitor in Early Clinical Development. J.Med.Chem., 59, 2016
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