5R4G
| PanDDA analysis group deposition -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN NUCLEOSOME-REMODELING FACTOR SUBUNIT BPTF in complex with FMOPL000621a | Descriptor: | 4-(1,2,3-thiadiazol-4-yl)phenyl ethylcarbamate, DIMETHYL SULFOXIDE, Nucleosome-remodeling factor subunit BPTF | Authors: | Talon, R, Krojer, T, Fairhead, M, Sethi, R, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Wright, N, MacLean, E, Renjie, Z, Dias, A, Brennan, P.E, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2020-02-24 | Release date: | 2020-04-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | PanDDA analysis group deposition To Be Published
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4XKI
| Human Fibroblast Growth Factor - 1 (FGF-1) mutant S116R | Descriptor: | Fibroblast growth factor 1, GLYCEROL, NONAETHYLENE GLYCOL, ... | Authors: | Xia, X. | Deposit date: | 2015-01-12 | Release date: | 2016-01-20 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Biophysical characterizations of Fibroblast Growth Factor - 1 mutant with increased heparin binding affinity To Be Published
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4FJ3
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6RX2
| Fragment AZ-005 binding at the p53pT387/14-3-3 sigma interface | Descriptor: | 14-3-3 protein sigma, 7-[[(2~{S})-1-azanylpropan-2-yl]amino]-1-benzothiophene-2-carboximidamide, CALCIUM ION, ... | Authors: | Leysen, S, Guillory, X, Wolter, M, Genet, S, Somsen, B, Patel, J, Castaldi, P, Ottmann, C. | Deposit date: | 2019-06-07 | Release date: | 2020-06-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Fragment-based Differential Targeting of PPI Stabilizer Interfaces. J.Med.Chem., 63, 2020
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6S39
| Fragment AZ-018 binding at the p53pT387/14-3-3 sigma interface | Descriptor: | 14-3-3 protein sigma, 5-(3-azanylpropyl)-4-phenyl-thiophene-2-carboximidamide, CALCIUM ION, ... | Authors: | Genet, S, Wolter, M, Guillory, X, Somsen, B, Leysen, S, Castaldi, P, Ottmann, C. | Deposit date: | 2019-06-24 | Release date: | 2020-06-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Fragment-based Differential Targeting of PPI Stabilizer Interfaces. J.Med.Chem., 63, 2020
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4O1Y
| Crystal structure of Porcine Pancreatic Phospholipase A2 in complex with 1-Naphthaleneacetic acid | Descriptor: | CALCIUM ION, NAPHTHALEN-1-YL-ACETIC ACID, Phospholipase A2, ... | Authors: | Dileep, K.V, Remya, C, Tintu, I, Mandal, P.K, Karthe, P, Haridas, M, Sadasivan, C. | Deposit date: | 2013-12-16 | Release date: | 2014-01-29 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structure of Porcine Pancreatic Phospholipase A2 in complex with 1-Naphthaleneacetic acid To be published
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5A8X
| Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Neutrophil elastase, alpha-L-fucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | vonNussbaum, F, Li, V.M, Meibom, D, Anlauf, S, Bechem, M, Delbeck, M, Gerisch, M, Harrenga, A, Karthaus, D, Lang, D, Lustig, K, Mittendorf, J, Schaefer, M, Schaefer, S, Schamberger, J. | Deposit date: | 2015-07-17 | Release date: | 2016-08-03 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Potent and Selective Human Neutrophil Elastase Inhibitors with Novel Equatorial Ring Topology: in vivo Efficacy of the Polar Pyrimidopyridazine BAY-8040 in a Pulmonary Arterial Hypertension Rat Model. ChemMedChem, 11, 2016
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7ZJS
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5A09
| Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor | Descriptor: | 2-[(4R)-4-(4-cyanophenyl)-5-ethanoyl-6-methyl-2-oxidanylidene-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]ethanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, NEUTROPHIL ELASTASE, ... | Authors: | vonNussbaum, F, Li, V.M.-J, Allerheiligen, S, Anlauf, S, Baerfacker, L, Bechem, M, Delbeck, M, Fitzgerald, M.F, Gerisch, M, Gielen-Haertwig, H, Haning, H, Karthaus, D, Lang, D, Lustig, K, Meibom, D, Mittendorf, J, Rosentreter, U, Schaefer, M, Schaefer, S, Schamberger, J, Telan, L.A, Tersteegen, A. | Deposit date: | 2015-04-17 | Release date: | 2015-08-19 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Freezing the Bioactive Conformation to Boost Potency: The Identification of BAY 85-8501, a Selective and Potent Inhibitor of Human Neutrophil Elastase for Pulmonary Diseases. ChemMedChem, 10, 2015
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3ELO
| Crystal Structure of Human Pancreatic Prophospholipase A2 | Descriptor: | Phospholipase A2, SULFATE ION | Authors: | Xu, W, Yi, L, Feng, Y, Chen, L, Liu, J. | Deposit date: | 2008-09-22 | Release date: | 2009-04-14 | Last modified: | 2014-02-05 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structural insight into the activation mechanism of human pancreatic prophospholipase A2 J.Biol.Chem., 284, 2009
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6RM7
| Fragment AZ-026 binding at the p53pT387/14-3-3 sigma interface | Descriptor: | 14-3-3 protein sigma, 5-[3-(2-azanylethyl)imidazol-4-yl]-4-phenyl-thiophene-2-carboximidamide, CHLORIDE ION, ... | Authors: | Somsen, B, Wolter, M, Guillory, X, Genet, S, Leysen, S, Patel, J, Castaldi, P, Ottmann, C. | Deposit date: | 2019-05-05 | Release date: | 2020-06-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Fragment-based Differential Targeting of PPI Stabilizer Interfaces. J.Med.Chem., 63, 2020
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5ABW
| Neutrophil elastase inhibitors for the treatment of (cardio)pulmonary diseases | Descriptor: | 1-(3-CHLOROPHENYL)-5-(3,5-DIMETHYLISOXAZOL-4-YL)-6-METHYL-N-[4-(METHYLSULFONYL)BENZYL]-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBOXAMIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | Authors: | von Nussbaum, F, Li, V.M, Schaefer, M. | Deposit date: | 2015-08-10 | Release date: | 2015-08-19 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Neutrophil elastase inhibitors for the treatment of (cardio)pulmonary diseases: Into clinical testing with pre-adaptive pharmacophores. Bioorg. Med. Chem. Lett., 25, 2015
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5A0A
| Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-[(6R)-5-ethanoyl-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]pyridine-2-carbonitrile, ... | Authors: | vonNussbaum, F, Li, V.M.-J, Allerheiligen, S, Anlauf, S, Baerfacker, L, Bechem, M, Delbeck, M, Fitzgerald, M.F, Gerisch, M, Gielen-Haertwig, H, Haning, H, Karthaus, D, Lang, D, Lustig, K, Meibom, D, Mittendorf, J, Rosentreter, U, Schaefer, M, Schaefer, S, Schamberger, J, Telan, L.A, Tersteegen, A. | Deposit date: | 2015-04-17 | Release date: | 2015-08-19 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Freezing the Bioactive Conformation to Boost Potency: The Identification of BAY 85-8501, a Selective and Potent Inhibitor of Human Neutrophil Elastase for Pulmonary Diseases. ChemMedChem, 10, 2015
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6RWU
| Fragment AZ-010 binding at the p53pT387/14-3-3 sigma interface | Descriptor: | 14-3-3 protein sigma, Cellular tumor antigen p53, ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]propanamide | Authors: | Leysen, S, Guillory, X, Wolter, M, Genet, S, Somsen, B, Patel, J, Castaldi, P, Ottmann, C. | Deposit date: | 2019-06-06 | Release date: | 2020-06-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Fragment-based Differential Targeting of PPI Stabilizer Interfaces. J.Med.Chem., 63, 2020
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6RLL
| CRYSTAL STRUCTURE OF THE HUMAN PRMT5:MEP50 COMPLEX with JNJ44064146 | Descriptor: | (2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)oxolane-3,4-diol, Methylosome protein 50, Protein arginine N-methyltransferase 5 | Authors: | Brown, D.G, Robinson, C.M, Pande, V. | Deposit date: | 2019-05-02 | Release date: | 2020-06-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | A chemical probe for the methyl transferase PRMT5 with a novel
binding mode To Be Published
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5A0C
| Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor | Descriptor: | (6S)-6-(4-cyano-2-methylsulfonyl-phenyl)-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | vonNussbaum, F, Li, V.M.-J, Allerheiligen, S, Anlauf, S, Baerfacker, L, Bechem, M, Delbeck, M, Fitzgerald, M.F, Gerisch, M, Gielen-Haertwig, H, Haning, H, Karthaus, D, Lang, D, Lustig, K, Meibom, D, Mittendorf, J, Rosentreter, U, Schaefer, M, Schaefer, S, Schamberger, J, Telan, L.A, Tersteegen, A. | Deposit date: | 2015-04-17 | Release date: | 2015-08-19 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Freezing the Bioactive Conformation to Boost Potency: The Identification of BAY 85-8501, a Selective and Potent Inhibitor of Human Neutrophil Elastase for Pulmonary Diseases. ChemMedChem, 10, 2015
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6S40
| Fragment AZ-001 binding at the p53pT387/14-3-3 sigma interface and additional sites | Descriptor: | 14-3-3 protein sigma, 4-chloranyl-1-benzothiophene-2-carboximidamide, CALCIUM ION, ... | Authors: | Leysen, S, Guillory, X, Wolter, M, Genet, S, Somsen, B, Patel, J, Castaldi, P, Ottmann, C. | Deposit date: | 2019-06-26 | Release date: | 2020-06-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Fragment-based Differential Targeting of PPI Stabilizer Interfaces. J.Med.Chem., 63, 2020
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6RM5
| Fragment AZ-016 binding at the p53pT387/14-3-3 sigma interface | Descriptor: | 14-3-3 protein sigma, 7-(6-azanyl-5-methyl-pyridin-2-yl)-1-benzothiophene-2-carboximidamide, CHLORIDE ION, ... | Authors: | Genet, S, Wolter, M, Guillory, X, Somsen, B, Leysen, S, Patel, J, Castaldi, P, Ottmann, C. | Deposit date: | 2019-05-05 | Release date: | 2020-06-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.884 Å) | Cite: | Fragment-based Differential Targeting of PPI Stabilizer Interfaces. J.Med.Chem., 63, 2020
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6RWH
| Fragment AZ-007 binding at a primary and secondary binding site of the the p53pT387/14-3-3 sigma complex | Descriptor: | 14-3-3 protein sigma, 5-(1~{H}-imidazol-5-yl)-4-phenyl-thiophene-2-carboximidamide, CALCIUM ION, ... | Authors: | Leysen, S, Guillory, X, Wolter, M, Genet, S, Somsen, B, Patel, J, Castaldi, P, Ottmann, C. | Deposit date: | 2019-06-05 | Release date: | 2020-06-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Fragment-based Differential Targeting of PPI Stabilizer Interfaces. J.Med.Chem., 63, 2020
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8SV1
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2O25
| Ubiquitin-Conjugating Enzyme E2-25 kDa Complexed With SUMO-1-Conjugating Enzyme UBC9 | Descriptor: | SUMO-1-conjugating enzyme UBC9, Ubiquitin-conjugating enzyme E2-25 kDa | Authors: | Walker, J.R, Avvakumov, G.V, Xue, S, Newman, E.M, Mackenzie, F, Weigelt, J, Sundstrom, M, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Dhe-Paganon, S, Structural Genomics Consortium (SGC) | Deposit date: | 2006-11-29 | Release date: | 2007-01-16 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | A Novel and Unexpected Complex Between the SUMO-1-Conjugating Enzyme UBC9 and the Ubiquitin-Conjugating Enzyme E2-25 kDa To be Published
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1XQ8
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1FRO
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5A0B
| Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor | Descriptor: | (4R)-4-(4-cyanophenyl)-6-methyl-2-oxidanylidene-3-[2-oxidanylidene-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | Authors: | vonNussbaum, F, Li, V.M.-J, Allerheiligen, S, Anlauf, S, Baerfacker, L, Bechem, M, Delbeck, M, Fitzgerald, M.F, Gerisch, M, Gielen-Haertwig, H, Haning, H, Karthaus, D, Lang, D, Lustig, K, Meibom, D, Mittendorf, J, Rosentreter, U, Schaefer, M, Schaefer, S, Schamberger, J, Telan, L.A, Tersteegen, A. | Deposit date: | 2015-04-17 | Release date: | 2015-08-19 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Freezing the Bioactive Conformation to Boost Potency: The Identification of BAY 85-8501, a Selective and Potent Inhibitor of Human Neutrophil Elastase for Pulmonary Diseases. ChemMedChem, 10, 2015
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7MEY
| Structure of yeast Ubr1 in complex with Ubc2 and monoubiquitinated N-degron | Descriptor: | 2-(ethylamino)ethane-1-thiol, E3 ubiquitin-protein ligase UBR1, Monoubiquitinated N-degron, ... | Authors: | Pan, M, Zheng, Q, Wang, T, Liang, L, Yu, Y, Liu, L, Zhao, M. | Deposit date: | 2021-04-08 | Release date: | 2021-11-24 | Last modified: | 2021-12-22 | Method: | ELECTRON MICROSCOPY (3.67 Å) | Cite: | Structural insights into Ubr1-mediated N-degron polyubiquitination. Nature, 600, 2021
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