6QL4
| Crystal structure of nucleotide-free Mgm1 | Descriptor: | 1,2-ETHANEDIOL, Putative mitochondrial dynamin protein | Authors: | Faelber, K, Dietrich, L, Noel, J.K, Wollweber, F, Pfitzner, A.-K, Muehleip, A, Sanchez, R, Kudryashev, M, Chiaruttin, N, Lilie, H, Schlegel, J, Rosenbaum, E, Hessenberger, M, Matthaeus, C, Noe, F, Roux, A, vanderLaan, M, Kuehlbrandt, W, Daumke, O. | Deposit date: | 2019-01-31 | Release date: | 2019-07-03 | Last modified: | 2019-07-31 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Structure and assembly of the mitochondrial membrane remodelling GTPase Mgm1. Nature, 571, 2019
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4I5M
| Selective & Brain-Permeable Polo-like Kinase-2 (Plk-2) Inhibitors that Reduce -Synuclein Phosphorylation in Rat Brain | Descriptor: | 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Serine/threonine-protein kinase PLK2 | Authors: | Aubele, D.L, Hom, R.K, Adler, M, Galemmo Jr, R.A, Bowers, S, Truong, A.P, Pan, H, Beroza, P, Neitz, R.J, Yao, N, Lin, M, Tonn, G, Zhang, H, Bova, M.P, Ren, Z, Tam, D, Ruslim, L, Baker, J, Diep, L, Fitzgerald, K, Hoffman, J, Motter, R, Fauss, D, Tanaka, P, Dappen, M, Jagodzinski, J, Chan, W, Konradi, A.W, Latimer, L, Zhu, Y.L, Artis, D.R, Sham, H.L, Anderson, J.P, Bergeron, M. | Deposit date: | 2012-11-28 | Release date: | 2013-12-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.801 Å) | Cite: | Selective and brain-permeable polo-like kinase-2 (Plk-2) inhibitors that reduce alpha-synuclein phosphorylation in rat brain. Chemmedchem, 8, 2013
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5BRV
| Catalytic Improvement of an Artificial Metalloenzyme by Computational Design | Descriptor: | Carbonic anhydrase 2, ZINC ION, pentamethylcyclopentadienyl iridium [N-benzensulfonamide-(2-pyridylmethyl-4-benzensulfonamide)amin] chloride | Authors: | Heinisch, T, Pellizzoni, M, Duerrenberger, M, Tinberg, C.E, Koehler, V, Klehr, J, Haeussinger, D, Baker, D, Ward, T.R. | Deposit date: | 2015-06-01 | Release date: | 2015-06-24 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Improving the Catalytic Performance of an Artificial Metalloenzyme by Computational Design. J.Am.Chem.Soc., 137, 2015
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5BRW
| Catalytic Improvement of an Artificial Metalloenzyme by Computational Design | Descriptor: | ACETATE ION, Carbonic anhydrase 2, SULFATE ION, ... | Authors: | Heinisch, T, Pellizzoni, M, Duerrenberger, M, Tinberg, C.E, Koehler, V, Klehr, J, Haeussinger, D, Baker, D, Ward, T.R. | Deposit date: | 2015-06-01 | Release date: | 2015-06-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Improving the Catalytic Performance of an Artificial Metalloenzyme by Computational Design. J.Am.Chem.Soc., 137, 2015
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5BRU
| Catalytic Improvement of an Artificial Metalloenzyme by Computational Design | Descriptor: | Carbonic anhydrase 2, SULFATE ION, ZINC ION, ... | Authors: | Heinisch, T, Pellizzoni, M, Duerrenberger, M, Tinberg, C.E, Koehler, V, Klehr, J, Haeussinger, D, Baker, D, Ward, T.R. | Deposit date: | 2015-06-01 | Release date: | 2015-06-24 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Improving the Catalytic Performance of an Artificial Metalloenzyme by Computational Design. J.Am.Chem.Soc., 137, 2015
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4EWI
| Crystal structure of the NLRP4 Pyrin domain | Descriptor: | CHLORIDE ION, NACHT, LRR and PYD domains-containing protein 4, ... | Authors: | Eibl, C, Hessenberger, M, Puehringer, S, Page, R, Diederichs, K, Peti, W. | Deposit date: | 2012-04-27 | Release date: | 2012-09-05 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Structural and Functional Analysis of the NLRP4 Pyrin Domain. Biochemistry, 51, 2012
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2NBT
| NEURONAL BUNGAROTOXIN, NMR, 10 STRUCTURES | Descriptor: | NEURONAL BUNGAROTOXIN | Authors: | Oswald, R.E, Sutcliffe, M.J, Bamberger, M, Loring, R.H, Braswell, E, Dobson, C.M. | Deposit date: | 1997-10-29 | Release date: | 1998-03-11 | Last modified: | 2022-03-16 | Method: | SOLUTION NMR | Cite: | Solution structure of neuronal bungarotoxin determined by two-dimensional NMR spectroscopy: calculation of tertiary structure using systematic homologous model building, dynamical simulated annealing, and restrained molecular dynamics. Biochemistry, 31, 1992
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4N1L
| Crystal structures of NLRP14 pyrin domain reveal a conformational switch mechanism, regulating its molecular interactions | Descriptor: | NACHT, LRR and PYD domains-containing protein 14 | Authors: | Eibl, C, Hessenberger, M, Wenger, J, Brandstetter, H. | Deposit date: | 2013-10-04 | Release date: | 2014-07-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.986 Å) | Cite: | Structures of the NLRP14 pyrin domain reveal a conformational switch mechanism regulating its molecular interactions. Acta Crystallogr.,Sect.D, 70, 2014
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4N1K
| Crystal structures of NLRP14 pyrin domain reveal a conformational switch mechanism, regulating its molecular interactions | Descriptor: | NACHT, LRR and PYD domains-containing protein 14 | Authors: | Eibl, C, Hessenberger, M, Wenger, J, Brandstetter, H. | Deposit date: | 2013-10-04 | Release date: | 2014-07-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structures of the NLRP14 pyrin domain reveal a conformational switch mechanism regulating its molecular interactions. Acta Crystallogr.,Sect.D, 70, 2014
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4N1J
| Crystal structures of NLRP14 pyrin domain reveal a conformational switch mechanism, regulating its molecular interactions | Descriptor: | GLYCEROL, NACHT, LRR and PYD domains-containing protein 14 | Authors: | Eibl, C, Hessenberger, M, Wenger, J, Brandstetter, H. | Deposit date: | 2013-10-04 | Release date: | 2014-07-16 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structures of the NLRP14 pyrin domain reveal a conformational switch mechanism regulating its molecular interactions. Acta Crystallogr.,Sect.D, 70, 2014
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4H1V
| GMP-PNP bound dynamin-1-like protein GTPase-GED fusion | Descriptor: | Dynamin-1-like protein, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER | Authors: | Wenger, J, Klinglmayr, E, Eibl, C, Hessenberger, M, Goettig, P. | Deposit date: | 2012-09-11 | Release date: | 2013-08-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Functional Mapping of Human Dynamin-1-Like GTPase Domain Based on X-ray Structure Analyses. Plos One, 8, 2013
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6F9A
| Solution structure of the MRH domain of Yos9 complexed with alpha3,alpha6-Man5 | Descriptor: | ER quality-control lectin | Authors: | Kniss, A, Kazemi, S, Lohr, F, Guntert, P, Dotsch, V. | Deposit date: | 2017-12-14 | Release date: | 2019-01-30 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Solution structure of the MRH domain of Yos9 complexed with alpha3,alpha6-Man5 To Be Published
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6F99
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3PK2
| Artificial Transfer Hydrogenases for the Enantioselective Reduction of Cyclic Imines | Descriptor: | IRIDIUM (III) ION, Streptavidin, {N-(4-{[2-(amino-kappaN)ethyl]sulfamoyl-kappaN}phenyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}(chloro)[(1,2,3,4,5-eta)-1,2,3,4,5-pentamethylcyclopentadienyl]iridium(III) | Authors: | Schirmer, T, Heinisch, T. | Deposit date: | 2010-11-11 | Release date: | 2011-04-13 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Artificial transfer hydrogenases for the enantioselective reduction of cyclic imines. Angew.Chem.Int.Ed.Engl., 50, 2011
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6EL7
| Glucocorticoid Receptor in complex with compound 31 | Descriptor: | 1,2-ETHANEDIOL, Glucocorticoid receptor, Nuclear receptor coactivator 2, ... | Authors: | Edman, K, Wissler, L. | Deposit date: | 2017-09-28 | Release date: | 2018-02-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Discovery of a Novel Oral Glucocorticoid Receptor Modulator (AZD9567) with Improved Side Effect Profile. J. Med. Chem., 61, 2018
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5NFT
| Glucocorticoid Receptor in complex with AZD5423 | Descriptor: | 1,2-ETHANEDIOL, 2,2,2-tris(fluoranyl)-~{N}-[(1~{R},2~{S})-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]ethanamide, Glucocorticoid receptor, ... | Authors: | Edman, K, Wissler, L. | Deposit date: | 2017-03-15 | Release date: | 2017-10-04 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Selective Nonsteroidal Glucocorticoid Receptor Modulators for the Inhaled Treatment of Pulmonary Diseases. J. Med. Chem., 60, 2017
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5NFP
| Glucocorticoid Receptor in complex with budesonide | Descriptor: | (1~{S},2~{S},4~{R},6~{R},8~{S},9~{S},11~{S},12~{S},13~{R})-9,13-dimethyl-11-oxidanyl-8-(2-oxidanylethanoyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one, 1,2-ETHANEDIOL, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, ... | Authors: | Edman, K, Wissler, L. | Deposit date: | 2017-03-15 | Release date: | 2017-10-04 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Selective Nonsteroidal Glucocorticoid Receptor Modulators for the Inhaled Treatment of Pulmonary Diseases. J. Med. Chem., 60, 2017
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6EL6
| Glucocorticoid Receptor in complex with compound 4 | Descriptor: | 1,2-ETHANEDIOL, Glucocorticoid receptor, Nuclear receptor coactivator 2, ... | Authors: | Edman, K, Wissler, L. | Deposit date: | 2017-09-28 | Release date: | 2018-02-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of a Novel Oral Glucocorticoid Receptor Modulator (AZD9567) with Improved Side Effect Profile. J. Med. Chem., 61, 2018
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6EL9
| Glucocorticoid Receptor in complex with AZD9567 | Descriptor: | 1,2-ETHANEDIOL, 2,2-bis(fluoranyl)-~{N}-[(1~{R},2~{S})-3-methyl-1-[1-(1-methyl-6-oxidanylidene-pyridin-3-yl)indazol-5-yl]oxy-1-phenyl-butan-2-yl]propanamide, Glucocorticoid receptor, ... | Authors: | Edman, K, Wissler, L. | Deposit date: | 2017-09-28 | Release date: | 2018-02-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Discovery of a Novel Oral Glucocorticoid Receptor Modulator (AZD9567) with Improved Side Effect Profile. J. Med. Chem., 61, 2018
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7PPF
| CRYSTAL STRUCTURE OF NAMPT IN COMPLEX WITH COMPOUND 8 | Descriptor: | 1,2-ETHANEDIOL, N-[4-[(4R)-1,4-dimethyl-6-oxidanylidene-4,5-dihydropyridazin-3-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide, Nicotinamide phosphoribosyltransferase, ... | Authors: | Hillig, R.C. | Deposit date: | 2021-09-13 | Release date: | 2022-06-15 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | A Novel NAMPT Inhibitor-Based Antibody-Drug Conjugate Payload Class for Cancer Therapy. Bioconjug.Chem., 33, 2022
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7PPG
| CRYSTAL STRUCTURE OF NAMPT IN COMPLEX WITH COMPOUND 9 | Descriptor: | 1,2-ETHANEDIOL, N-[4-[(4R)-1-cyclopentyl-4-methyl-6-oxidanylidene-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide, Nicotinamide phosphoribosyltransferase, ... | Authors: | Hillig, R.C. | Deposit date: | 2021-09-13 | Release date: | 2022-06-15 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | A Novel NAMPT Inhibitor-Based Antibody-Drug Conjugate Payload Class for Cancer Therapy. Bioconjug.Chem., 33, 2022
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7PPH
| CRYSTAL STRUCTURE OF NAMPT IN COMPLEX WITH Compound 10 | Descriptor: | GLYCEROL, N-[4-[(5R)-6-oxidanylidene-5-quinolin-5-yl-5-(trifluoromethyl)-1,4-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide, Nicotinamide phosphoribosyltransferase, ... | Authors: | Hillig, R.C. | Deposit date: | 2021-09-13 | Release date: | 2022-06-15 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | A Novel NAMPT Inhibitor-Based Antibody-Drug Conjugate Payload Class for Cancer Therapy. Bioconjug.Chem., 33, 2022
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7PPI
| Crystal STRUCTURE OF NAMPT IN COMPLEX WITH Compound 11 | Descriptor: | CHLORIDE ION, GLYCEROL, N-[4-[(5R)-1-(4-azanylbutyl)-6-oxidanylidene-5-quinolin-5-yl-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide, ... | Authors: | Hillig, R.C. | Deposit date: | 2021-09-13 | Release date: | 2022-06-15 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | A Novel NAMPT Inhibitor-Based Antibody-Drug Conjugate Payload Class for Cancer Therapy. Bioconjug.Chem., 33, 2022
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7PPE
| CRYSTAL STRUCTURE OF NAMPT IN COMPLEX WITH COMPOUND 1 | Descriptor: | GLYCEROL, N-[4-[(4R)-4-methyl-1-(oxan-4-yl)-6-oxidanylidene-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide, Nicotinamide phosphoribosyltransferase, ... | Authors: | Hillig, R.C. | Deposit date: | 2021-09-13 | Release date: | 2022-06-15 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | A Novel NAMPT Inhibitor-Based Antibody-Drug Conjugate Payload Class for Cancer Therapy. Bioconjug.Chem., 33, 2022
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8AW0
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