8C7Y
| Crystal structure of BRAF V600E in complex with a hybrid compound 6 | Descriptor: | 1,2-ETHANEDIOL, NITRATE ION, Serine/threonine-protein kinase B-raf, ... | Authors: | Chaikuad, A, Bonnet, P, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2023-01-17 | Release date: | 2023-02-22 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Design, synthesis and characterisation of a novel type II B-RAF paradox breaker inhibitor. Eur.J.Med.Chem., 250, 2023
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2OEY
| Solution Structure of a Designed Spirocyclic Helical Ligand Binding at a Two-Base Bulge Site in DNA | Descriptor: | (1R,3A'S,10'S,10A'R)-7-METHOXY-2-OXO-10',10A'-DIHYDRO-2H,3A'H-SPIRO[NAPHTHALENE-1,3'-PENTALENO[1,2-B]NAPHTHALEN]-10'-YL 2,6-DIDEOXY-2-(METHYLAMINO)-ALPHA-D-GALACTOPYRANOSIDE, DNA (25-MER) | Authors: | Zhang, N, Lin, Y, Xiao, Z, Jones, G.B, Goldberg, I.H. | Deposit date: | 2007-01-01 | Release date: | 2007-04-10 | Last modified: | 2023-12-27 | Method: | SOLUTION NMR | Cite: | Solution Structure of a Designed Spirocyclic Helical Ligand Binding at a Two-Base Bulge Site in DNA. Biochemistry, 46, 2007
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6HMD
| STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA'; CSNK2A2 gene product) IN COMPLEX WITH THE INDENOINDOLE-TYPE INHIBITOR AR18 | Descriptor: | 1,2-ETHANEDIOL, 5-[2-(diethylamino)ethyl]-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione, CHLORIDE ION, ... | Authors: | Niefind, K, Lindenblatt, D, Jose, J, Le Borgne, M. | Deposit date: | 2018-09-12 | Release date: | 2019-03-27 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Diacritic Binding of an Indenoindole Inhibitor by CK2 alpha Paralogs Explored by a Reliable Path to Atomic Resolution CK2 alpha ' Structures. Acs Omega, 4, 2019
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7XRF
| Crystal structaure of DgpB/C complex | Descriptor: | AP_endonuc_2 domain-containing protein, DgpB, MANGANESE (II) ION | Authors: | Ma, M, He, P. | Deposit date: | 2022-05-10 | Release date: | 2023-02-15 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.137 Å) | Cite: | Structural mechanism of a dual-functional enzyme DgpA/B/C as both a C -glycoside cleaving enzyme and an O - to C -glycoside isomerase. Acta Pharm Sin B, 13, 2023
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7XRE
| Crystal structure of DgpA | Descriptor: | DgpA, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Ma, W, He, P. | Deposit date: | 2022-05-10 | Release date: | 2023-02-15 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Structural mechanism of a dual-functional enzyme DgpA/B/C as both a C -glycoside cleaving enzyme and an O - to C -glycoside isomerase. Acta Pharm Sin B, 13, 2023
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6J10
| Ciclopirox inhibits Hepatitis B Virus secretion by blocking capsid assembly | Descriptor: | 6-cyclohexyl-4-methyl-1-oxidanyl-pyridin-2-one, Capsid protein | Authors: | Park, S, Jin, M.S, Cho, Y, Kang, J, Kim, S, Park, M, Park, H, Kim, J, Park, S, Hwang, J, Kim, Y, Kim, Y.J. | Deposit date: | 2018-12-27 | Release date: | 2019-04-17 | Last modified: | 2019-05-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Ciclopirox inhibits Hepatitis B Virus secretion by blocking capsid assembly. Nat Commun, 10, 2019
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6D11
| Crystal structure of 1450 Fab in complex with circumsporozoite protein NANP5 | Descriptor: | 1450 Antibody, Heavy chain, Light chain, ... | Authors: | Scally, S.W, Bosch, A, Imkeller, K, Wardemann, H, Julien, J.P. | Deposit date: | 2018-04-11 | Release date: | 2018-06-13 | Last modified: | 2018-07-04 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Antihomotypic affinity maturation improves human B cell responses against a repetitive epitope. Science, 360, 2018
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5TWM
| CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS GENOTYPE 2A STRAIN JFH1 L30S NS5B RNA-DEPENDENT RNA POLYMERASE IN COMPLEX WITH 5-[3-(tert-butylcarbamoyl)phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide | Descriptor: | 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, 5-[3-(tert-butylcarbamoyl)phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide, NS5B RNA-dependent RNA POLYMERASE, ... | Authors: | Sheriff, S. | Deposit date: | 2016-11-14 | Release date: | 2017-03-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | The discovery of a pan-genotypic, primer grip inhibitor of HCV NS5B polymerase. Medchemcomm, 8, 2017
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6H9E
| Structure of glutamate mutase reconstituted with homo-coenzyme B12 | Descriptor: | (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-ethyl-oxolane-3,4-diol, COBALAMIN, D(-)-TARTARIC ACID, ... | Authors: | Gruber, K, Csitkovits, V, Kratky, C. | Deposit date: | 2018-08-03 | Release date: | 2019-08-14 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Structure-Based Demystification of Radical Catalysis by a Coenzyme B 12 Dependent Enzyme-Crystallographic Study of Glutamate Mutase with Cofactor Homologues. Angew.Chem.Int.Ed.Engl., 61, 2022
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5X4M
| Crystal structure of the BCL6 BTB domain in complex with Compound 1 | Descriptor: | B-cell lymphoma 6 protein, N-phenyl-1,3,5-triazine-2,4-diamine | Authors: | Sogabe, S, Ida, K, Lane, W, Snell, G. | Deposit date: | 2017-02-13 | Release date: | 2017-05-24 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Discovery of a B-Cell Lymphoma 6 Protein-Protein Interaction Inhibitor by a Biophysics-Driven Fragment-Based Approach J. Med. Chem., 60, 2017
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7YC2
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5EA6
| Crystal Structure of Inhibitor BTA-9881 in Complex with Prefusion RSV F Glycoprotein | Descriptor: | (9~{b}~{R})-9~{b}-(4-chlorophenyl)-1-pyridin-3-ylcarbonyl-2,3-dihydroimidazo[5,6]pyrrolo[1,2-~{a}]pyridin-5-one, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Fusion glycoprotein F0, ... | Authors: | Battles, M.B, McLellan, J.S, Arnoult, E, Roymans, D, Langedijk, J.P. | Deposit date: | 2015-10-15 | Release date: | 2015-12-09 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Molecular mechanism of respiratory syncytial virus fusion inhibitors. Nat.Chem.Biol., 12, 2016
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5VA4
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6T6A
| Crystal structure of DYRK1A complexed with KuFal319 (compound 11) | Descriptor: | 4-chloranyl-5~{H}-cyclohepta[b]indol-10-one, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ... | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2019-10-18 | Release date: | 2019-12-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | [ b ]-Annulated Halogen-Substituted Indoles as Potential DYRK1A Inhibitors. Molecules, 24, 2019
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4Y97
| Crystal Structure of human Pol alpha B-subunit in complex with C-terminal domain of catalytic subunit | Descriptor: | DNA polymerase alpha catalytic subunit, DNA polymerase alpha subunit B, ZINC ION | Authors: | Suwa, Y, Gu, J, Baranovskiy, A.G, Babayeva, N.D, Tahirov, T.H. | Deposit date: | 2015-02-17 | Release date: | 2015-04-15 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Crystal Structure of the Human Pol alpha B Subunit in Complex with the C-terminal Domain of the Catalytic Subunit. J.Biol.Chem., 290, 2015
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4ZVI
| GYRASE B IN COMPLEX WITH 4,5-DIBROMOPYRROLAMIDE-BASED INHIBITOR | Descriptor: | DNA gyrase subunit B, IODIDE ION, N-(4-{[(4,5-dibromo-1H-pyrrol-2-yl)carbonyl]amino}benzoyl)glycine | Authors: | Zidar, N, Macut, H, Tomasic, T, Brvar, M, Montalvao, S, Tammela, P, Solmajer, T, Peterlin Masic, L, Ilas, J, Kikelj, D. | Deposit date: | 2015-05-18 | Release date: | 2015-07-15 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | N-Phenyl-4,5-dibromopyrrolamides and N-Phenylindolamides as ATP Competitive DNA Gyrase B Inhibitors: Design, Synthesis, and Evaluation. J.Med.Chem., 58, 2015
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2OJF
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4A7C
| Crystal structure of PIM1 kinase with ETP46546 | Descriptor: | ACETATE ION, IMIDAZOLE, N-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyloxy)phenyl]-[1,2,3]triazolo[4,5-b]pyridin-5-amine, ... | Authors: | Mazzorana, M, Montoya, G. | Deposit date: | 2011-11-12 | Release date: | 2012-02-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Hit to Lead Evaluation of 1,2,3-Triazolo[4,5-B]Pyridines as Pim Kinase Inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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5QU0
| TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH 6-[4-(3-CHLORO-4-FLUOROPHENYL)-1-(2-HYDROXYETHYL)-1H-IMIDAZOL-5-YL]IMIDAZO[1,2-B]PYRIDAZINE-3-CARBONITRILE | Descriptor: | 6-[4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-1H-imidazol-5-yl]imidazo[1,2-b]pyridazine-3-carbonitrile, GLYCEROL, TGF-beta receptor type-1 | Authors: | Sheriff, S. | Deposit date: | 2019-11-19 | Release date: | 2020-02-05 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Discovery of BMS-986260, a Potent, Selective, and Orally Bioavailable TGF beta R1 Inhibitor as an Immuno-oncology Agent. Acs Med.Chem.Lett., 11, 2020
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3CD8
| X-ray Structure of c-Met with triazolopyridazine Inhibitor. | Descriptor: | 7-methoxy-4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline, Hepatocyte growth factor receptor | Authors: | Bellon, S.F, Albrecht, B.K, Harmange, J.-C, Bauer, D, Choquette, D, Dussault, I. | Deposit date: | 2008-02-26 | Release date: | 2008-04-29 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery and Optimization of Triazolopyridazines as Potent and Selective Inhibitors of the c-Met Kinase. J.Med.Chem., 51, 2008
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2QMT
| Crystal Polymorphism of Protein GB1 Examined by Solid-state NMR and X-ray Diffraction | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, ISOPROPYL ALCOHOL, Immunoglobulin G-binding protein G, ... | Authors: | Frericks Schmidt, H.L, Sperling, L.J, Gao, Y.G, Wylie, B.J, Boettcher, J.M, Wilson, S.R, Rienstra, C.M. | Deposit date: | 2007-07-16 | Release date: | 2007-12-25 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Crystal Polymorphism of Protein GB1 Examined by Solid-State NMR Spectroscopy and X-ray Diffraction. J.Phys.Chem.B, 111, 2007
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4RVL
| CHK1 kinase domain with diazacarbazole compound 7: 3-(2-hydroxyphenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile | Descriptor: | 3-(2-hydroxyphenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile, Serine/threonine-protein kinase Chk1 | Authors: | Wiesmann, C, Wu, P. | Deposit date: | 2014-11-26 | Release date: | 2015-06-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Mitigation of Acetylcholine Esterase Activity in the 1,7-Diazacarbazole Series of Inhibitors of Checkpoint Kinase 1. J.Med.Chem., 58, 2015
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7Z42
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5E9X
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5X4O
| Crystal structure of the BCL6 BTB domain in complex with Compound 5 | Descriptor: | B-cell lymphoma 6 protein, N-methyl-N-{3-[({2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)methyl]pyridin-2-yl}methanesulfonamide | Authors: | Sogabe, S, Ida, K, Lane, W, Snell, G. | Deposit date: | 2017-02-13 | Release date: | 2017-05-24 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Discovery of a B-Cell Lymphoma 6 Protein-Protein Interaction Inhibitor by a Biophysics-Driven Fragment-Based Approach J. Med. Chem., 60, 2017
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