8SBD
 
 | | Cryo-EM structure of insulin amyloid-like fibril that is composed of two antiparallel protofilaments | | Descriptor: | Insulin A chain, Insulin B chain | | Authors: | Wang, L.W, Hall, C, Uchikawa, E, Chen, D.L, Choi, E, Zhang, X.W, Bai, X.C. | | Deposit date: | 2023-04-03 | | Release date: | 2023-08-30 | | Last modified: | 2025-06-04 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structural basis of insulin fibrillation.
Sci Adv, 9, 2023
|
|
5NPK
 | | 1.98A STRUCTURE OF THIOPHENE1 WITH S.AUREUS DNA GYRASE AND DNA | | Descriptor: | CHLORIDE ION, DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*GP*GP*TP*AP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3'), DNA gyrase subunit B,DNA gyrase subunit B,DNA gyrase subunit A, ... | | Authors: | Bax, B.D, Chan, P.F, Stavenger, R.A. | | Deposit date: | 2017-04-17 | | Release date: | 2017-07-12 | | Last modified: | 2025-04-09 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Thiophene antibacterials that allosterically stabilize DNA-cleavage complexes with DNA gyrase.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
|
|
5NPP
 | | 2.22A STRUCTURE OF THIOPHENE2 AND GSK945237 WITH S.AUREUS DNA GYRASE AND DNA | | Descriptor: | (1R)-1-[(4-{[(6,7-dihydro[1,4]dioxino[2,3-c]pyridazin-3-yl)methyl]amino}piperidin-1-yl)methyl]-9-fluoro-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one, DIMETHYL SULFOXIDE, DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*GP*GP*TP*AP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3'), ... | | Authors: | Bax, B.D, Chan, P.F, Stavenger, R.A. | | Deposit date: | 2017-04-18 | | Release date: | 2017-07-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Thiophene antibacterials that allosterically stabilize DNA-cleavage complexes with DNA gyrase.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
|
|
4L8Z
 | | Crystal structure of Human Hsp90 with RL1 | | Descriptor: | Heat shock protein HSP 90-alpha, [5-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2,4-dihydroxyphenyl](3,4-dihydroisoquinolin-2(1H)-yl)methanone | | Authors: | Li, J, Ren, J, Yang, M, Xiong, B, He, J. | | Deposit date: | 2013-06-18 | | Release date: | 2014-06-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.703 Å) | | Cite: | Identification of a new series of potent diphenol HSP90 inhibitors by fragment merging and structure-based optimization
Bioorg.Med.Chem.Lett., 24, 2014
|
|
2WWP
 | | Crystal structure of the human lipocalin-type prostaglandin D synthase | | Descriptor: | CHLORIDE ION, PROSTAGLANDIN-H2 D-ISOMERASE, THIOCYANATE ION | | Authors: | Roos, A.K, Tresaugues, L, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Kallas, A, Karlberg, T, Kotyenova, T, Kotzch, A, Kraulis, P, Markova, N, Moche, M, Nielsen, T.K, Nyman, T, Persson, C, Schuler, H, Schutz, P, Siponen, M.I, Svensson, L, Thorsell, A.G, Van Den Berg, S, Wahlberg, E, Weigelt, J, Welin, M, Wisniewska, M, Nordlund, P, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-10-26 | | Release date: | 2010-01-12 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural and Dynamic Insights Into Substrate Binding and Catalysis of Human Lipocalin Prostaglandin D Synthase.
J.Lipid Res., 54, 2013
|
|
3B8R
 | | Crystal structure of the VEGFR2 kinase domain in complex with a naphthamide inhibitor | | Descriptor: | 1,2-ETHANEDIOL, N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide, Vascular endothelial growth factor receptor 2 | | Authors: | Whittington, D.A, Long, A.M, Gu, Y, Zhao, H. | | Deposit date: | 2007-11-01 | | Release date: | 2008-04-01 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Evaluation of a Series of Naphthamides as Potent, Orally Active Vascular
Endothelial Growth Factor Receptor-2 Tyrosine Kinase Inhibitors
J.Med.Chem., 51, 2008
|
|
4L91
 | | Crystal structure of Human Hsp90 with X29 | | Descriptor: | 4-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-6-chlorobenzene-1,3-diol, Heat shock protein HSP 90-alpha | | Authors: | Li, J, Ren, J, Yang, M, Xiong, B, He, J. | | Deposit date: | 2013-06-18 | | Release date: | 2014-06-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Identification of a new series of potent diphenol HSP90 inhibitors by fragment merging and structure-based optimization
Bioorg.Med.Chem.Lett., 24, 2014
|
|
4L94
 | | Crystal structure of Human Hsp90 with S46 | | Descriptor: | (4-hydroxyphenyl)(4-methylpiperazin-1-yl)methanone, Heat shock protein HSP 90-alpha | | Authors: | Li, J, Ren, J, Yang, M, Xiong, B, He, J. | | Deposit date: | 2013-06-18 | | Release date: | 2014-06-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.649 Å) | | Cite: | Identification of a new series of potent diphenol HSP90 inhibitors by fragment merging and structure-based optimization
Bioorg.Med.Chem.Lett., 24, 2014
|
|
4L08
 | | Crystal structure of the maleamate amidase Ami(C149A) in complex with maleate from Pseudomonas putida S16 | | Descriptor: | Hydrolase, isochorismatase family, MALEIC ACID | | Authors: | Chen, D.D, Lu, Y, Zhang, Z, Wu, G, Xu, P. | | Deposit date: | 2013-05-31 | | Release date: | 2014-07-16 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Structural insights into the specific recognition of N-heterocycle biodenitrogenation-derived substrates by microbial amide hydrolases.
Mol.Microbiol., 91, 2014
|
|
4L07
 | | Crystal structure of the maleamate amidase Ami from Pseudomonas putida S16 | | Descriptor: | GLYCEROL, Hydrolase, isochorismatase family, ... | | Authors: | Chen, D.D, Lu, Y, Zhang, Z, Wu, G, Xu, P. | | Deposit date: | 2013-05-30 | | Release date: | 2014-07-16 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural insights into the specific recognition of N-heterocycle biodenitrogenation-derived substrates by microbial amide hydrolases.
Mol.Microbiol., 91, 2014
|
|
8HK0
 | | Crystal structure of Fic32-33 complex from Streptomyces ficellus NRRL 8067 | | Descriptor: | Acyl-CoA dehydrogenase, Dehydrogenase, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Cheng, Y, Qiao, H, Liu, W, Fang, P. | | Deposit date: | 2022-11-24 | | Release date: | 2023-04-26 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Oxidase Heterotetramer Completes 1-Azabicyclo[3.1.0]hexane Formation with the Association of a Nonribosomal Peptide Synthetase.
J.Am.Chem.Soc., 145, 2023
|
|
8GS1
 | | Crystal structure of AziU2-U3 complex from Streptomyces sahachiroi NRRL2485 | | Descriptor: | Azi28, Azi29, FORMIC ACID, ... | | Authors: | Cheng, Y, Li, P, Liu, W, Fang, P. | | Deposit date: | 2022-09-04 | | Release date: | 2023-09-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Oxidase Heterotetramer Completes 1-Azabicyclo[3.1.0]hexane Formation with the Association of a Nonribosomal Peptide Synthetase.
J.Am.Chem.Soc., 145, 2023
|
|
8T5G
 | | SOS2 co-crystal structure with fragment bound (compound 12) | | Descriptor: | DIMETHYL SULFOXIDE, SULFATE ION, Son of sevenless homolog 2, ... | | Authors: | Gunn, R.J, Lawson, J.D, Ivetac, A, Ulaganathan, T, Coulombe, R, Fethiere, J. | | Deposit date: | 2023-06-13 | | Release date: | 2024-01-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Discovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography.
J.Med.Chem., 67, 2024
|
|
8T5R
 | | SOS2 crystal structure with fragment bound (compound 13) | | Descriptor: | 4-(aminomethyl)benzene-1-sulfonamide, SULFATE ION, Son of sevenless homolog 2 | | Authors: | Gunn, R.J, Lawson, J.D, Ivetac, A, Ulaganathan, T, Coulombe, R, Fethiere, J. | | Deposit date: | 2023-06-14 | | Release date: | 2024-01-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Discovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography.
J.Med.Chem., 67, 2024
|
|
8T5M
 | | SOS2 crystal structure with fragment bound (compound 14) | | Descriptor: | 1,2-ETHANEDIOL, 4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol, SULFATE ION, ... | | Authors: | Gunn, R.J, Lawson, J.D, Ivetac, A, Ulaganathan, T, Coulombe, R, Fethiere, J. | | Deposit date: | 2023-06-14 | | Release date: | 2024-01-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Discovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography.
J.Med.Chem., 67, 2024
|
|
3DPK
 | | cFMS tyrosine kinase in complex with a pyridopyrimidinone inhibitor | | Descriptor: | 8-cyclohexyl-N-methoxy-5-oxo-2-{[4-(2-pyrrolidin-1-ylethyl)phenyl]amino}-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide, Macrophage colony-stimulating factor 1 receptor, Fibroblast growth factor receptor 1, ... | | Authors: | Schubert, C. | | Deposit date: | 2008-07-08 | | Release date: | 2009-02-17 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Pyrido[2,3-d]pyrimidin-5-ones: a novel class of antiinflammatory macrophage colony-stimulating factor-1 receptor inhibitors
J.Med.Chem., 52, 2009
|
|
3B8Q
 | | Crystal structure of the VEGFR2 kinase domain in complex with a naphthamide inhibitor | | Descriptor: | N-(4-chlorophenyl)-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide, Vascular endothelial growth factor receptor 2 | | Authors: | Whittington, D.A, Long, A.M, Gu, Y, Zhao, H. | | Deposit date: | 2007-11-01 | | Release date: | 2008-04-01 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Naphthamides as Novel and Potent Vascular Endothelial Growth Factor
Receptor Tyrosine Kinase Inhibitors: Design, Synthesis and Evaluation
J.Med.Chem., 51, 2008
|
|
3BE2
 | | Crystal structure of the VEGFR2 kinase domain in complex with a benzamide inhibitor | | Descriptor: | N-{3-[3-(DIMETHYLAMINO)PROPYL]-5-(TRIFLUOROMETHYL)PHENYL}-4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]BENZAMIDE, Vascular endothelial growth factor receptor 2 | | Authors: | Whittington, D.A, Kim, J.L, Long, A.M, Gu, Y, Rose, P, Zhao, H. | | Deposit date: | 2007-11-16 | | Release date: | 2008-04-08 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Naphthamides as novel and potent vascular endothelial growth factor receptor tyrosine kinase inhibitors: design, synthesis, and evaluation.
J.Med.Chem., 51, 2008
|
|
6F57
 | |
4P59
 | | HER3 extracellular domain in complex with Fab fragment of MOR09825 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, MOR09825 Fab fragment heavy chain, ... | | Authors: | Sprague, E.R. | | Deposit date: | 2014-03-15 | | Release date: | 2014-04-16 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | An antibody that locks HER3 in the inactive conformation inhibits tumor growth driven by HER2 or neuregulin.
Cancer Res., 73, 2013
|
|
8ETN
 | |
5KZ8
 | | Mark2 complex with 7-[(1S)-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(3-pyridylamino)pyrrolo[2,3-d]pyrimidin-6-one | | Descriptor: | 5,5-dimethyl-7-[(1~{S})-4-oxidanyl-1~{H}-inden-1-yl]-2-phenylazanyl-pyrrolo[2,3-d]pyrimidin-6-one, Serine/threonine-protein kinase MARK2 | | Authors: | Su, H.P, Munshi, S.K. | | Deposit date: | 2016-07-23 | | Release date: | 2017-05-31 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (3.21 Å) | | Cite: | Structure guided design of a series of selective pyrrolopyrimidinone MARK inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
|
|
5KZ7
 | | Mark2 complex with 7-[(1S)-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(3-pyridylamino)pyrrolo[2,3-d]pyrimidin-6-one | | Descriptor: | 7-[(1~{S})-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one, Serine/threonine-protein kinase MARK2 | | Authors: | Su, H.P, Munshi, S.K. | | Deposit date: | 2016-07-23 | | Release date: | 2017-05-31 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structure guided design of a series of selective pyrrolopyrimidinone MARK inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
|
|
5IWM
 | | 2.5A structure of GSK945237 with S.aureus DNA gyrase and DNA. | | Descriptor: | (1R)-1-[(4-{[(6,7-dihydro[1,4]dioxino[2,3-c]pyridazin-3-yl)methyl]amino}piperidin-1-yl)methyl]-9-fluoro-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one, DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*GP*GP*TP*TP*CP*AP*CP*CP*GP*CP*AP*CP*A)-3'), DNA (5'-D(*TP*GP*TP*GP*CP*GP*GP*TP*GP*AP*AP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3'), ... | | Authors: | Bax, B.D, Miles, T.J. | | Deposit date: | 2016-03-22 | | Release date: | 2016-05-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Novel tricyclics (e.g., GSK945237) as potent inhibitors of bacterial type IIA topoisomerases.
Bioorg.Med.Chem.Lett., 26, 2016
|
|
2HY9
 | | Human telomere DNA quadruplex structure in K+ solution hybrid-1 form | | Descriptor: | DNA (26-MER) | | Authors: | Dai, J, Punchihewa, C, Jones, R.A, Hurley, L, Yang, D. | | Deposit date: | 2006-08-04 | | Release date: | 2007-04-10 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Structure of the intramolecular human telomeric G-quadruplex in potassium solution: a novel adenine triple formation.
Nucleic Acids Res., 35, 2007
|
|
