5M6M
 
 | | Small Molecule inhibitors of IAP | | Descriptor: | 1-[[(2~{R},5~{R})-1-[2-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-4-ium-2-yl]methyl]pyrrolidin-2-one, E3 ubiquitin-protein ligase XIAP, SODIUM ION, ... | | Authors: | Williams, P.A. | | Deposit date: | 2016-10-25 | | Release date: | 2017-05-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Discovery of a Potent Nonpeptidomimetic, Small-Molecule Antagonist of Cellular Inhibitor of Apoptosis Protein 1 (cIAP1) and X-Linked Inhibitor of Apoptosis Protein (XIAP).
J. Med. Chem., 60, 2017
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6P1I
 | | Structure of HIV-1 Reverse Transcriptase (RT) in complex with dsDNA and dCTP | | Descriptor: | 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, DNA Primer 20-mer, DNA template 27-mer, ... | | Authors: | Bertoletti, N, Anderson, K.S. | | Deposit date: | 2019-05-19 | | Release date: | 2019-07-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Structural insights into the recognition of nucleoside reverse transcriptase inhibitors by HIV-1 reverse transcriptase: First crystal structures with reverse transcriptase and the active triphosphate forms of lamivudine and emtricitabine.
Protein Sci., 28, 2019
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2N0A
 | | Atomic-resolution structure of alpha-synuclein fibrils | | Descriptor: | Alpha-synuclein | | Authors: | Tuttle, M.D, Comellas, G, Nieuwkoop, A.J, Covell, D.J, Berthold, D.A, Kloepper, K.D, Courtney, J.M, Kim, J.K, Schwieters, C.D, Lee, V.M, George, J.M, Rienstra, C.M. | | Deposit date: | 2015-03-04 | | Release date: | 2016-03-23 | | Last modified: | 2024-05-15 | | Method: | SOLID-STATE NMR | | Cite: | Solid-state NMR structure of a pathogenic fibril of full-length human alpha-synuclein.
Nat.Struct.Mol.Biol., 23, 2016
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5MAH
 | | Crystal structure of MELK in complex with an inhibitor | | Descriptor: | CHLORIDE ION, GLYCEROL, Maternal embryonic leucine zipper kinase, ... | | Authors: | Canevari, G, Re Depaolini, S, Casale, E, Felder, E, Kuster, B, Heinzlmeir, S. | | Deposit date: | 2016-11-03 | | Release date: | 2017-12-06 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The target landscape of clinical kinase drugs.
Science, 358, 2017
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6ZW1
 | | X-ray structure of Danio rerio histone deacetylase 6 (HDAC6) CD2 in complex with an inhibitor SW101 | | Descriptor: | 1-[[4-(oxidanylcarbamoyl)phenyl]methyl]-3,4-dihydro-2~{H}-quinoline-6-carboxamide, GLYCEROL, Histone deacetylase 6, ... | | Authors: | Barinka, C, Motlova, L, Ustinova, K. | | Deposit date: | 2020-07-27 | | Release date: | 2021-08-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Tetrahydroquinoline-Capped Histone Deacetylase 6 Inhibitor SW-101 Ameliorates Pathological Phenotypes in a Charcot-Marie-Tooth Type 2A Mouse Model.
J.Med.Chem., 64, 2021
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1R3C
 | | THE STRUCTURE OF P38ALPHA C162S MUTANT | | Descriptor: | MAGNESIUM ION, Mitogen-activated protein kinase 14 | | Authors: | Patel, S.B, Cameron, P.M, Frantz-Wattley, B, O'Neill, E, Becker, J.W, Scapin, G. | | Deposit date: | 2003-10-01 | | Release date: | 2004-01-20 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Lattice stabilization and enhanced diffraction in human p38 alpha crystals by protein engineering.
Biochim.Biophys.Acta, 1696, 2004
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1R47
 | | Structure of human alpha-galactosidase | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-galactosidase A, ... | | Authors: | Garman, S.C, Garboczi, D.N. | | Deposit date: | 2003-10-03 | | Release date: | 2004-03-16 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.45 Å) | | Cite: | The molecular defect leading to Fabry disease: structure of human alpha-galactosidase
J.Mol.Biol., 337, 2004
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6P1X
 | | Structure of HIV-1 Reverse Transcriptase (RT) in complex with dsDNA and L-ddCTP | | Descriptor: | DNA Primer 20-mer, DNA template 27-mer, MAGNESIUM ION, ... | | Authors: | Bertoletti, N, Anderson, K.S. | | Deposit date: | 2019-05-20 | | Release date: | 2019-07-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.553 Å) | | Cite: | Structural insights into the recognition of nucleoside reverse transcriptase inhibitors by HIV-1 reverse transcriptase: First crystal structures with reverse transcriptase and the active triphosphate forms of lamivudine and emtricitabine.
Protein Sci., 28, 2019
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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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5M6F
 | | Small Molecule inhibitors of IAP | | Descriptor: | 1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-2-(methoxymethyl)-5-methyl-piperazin-4-ium-1-yl]ethanone, E3 ubiquitin-protein ligase XIAP, SODIUM ION, ... | | Authors: | Williams, P.A. | | Deposit date: | 2016-10-25 | | Release date: | 2017-05-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Discovery of a Potent Nonpeptidomimetic, Small-Molecule Antagonist of Cellular Inhibitor of Apoptosis Protein 1 (cIAP1) and X-Linked Inhibitor of Apoptosis Protein (XIAP).
J. Med. Chem., 60, 2017
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5MAI
 | | Crystal structure of MELK in complex with an inhibitor | | Descriptor: | 3-[(3~{Z})-3-[[[4-[(dimethylamino)methyl]phenyl]amino]-phenyl-methylidene]-2-oxidanylidene-1~{H}-indol-6-yl]-~{N}-ethyl-prop-2-ynamide, DIMETHYL SULFOXIDE, Maternal embryonic leucine zipper kinase | | Authors: | Canevari, G, Re Depaolini, S, Casale, E, Felder, E, Kuster, B, Heinzlmeir, S. | | Deposit date: | 2016-11-03 | | Release date: | 2017-12-06 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | The target landscape of clinical kinase drugs.
Science, 358, 2017
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1RO9
 | | CRYSTAL STRUCTURES OF THE CATALYTIC DOMAIN OF PHOSPHODIESTERASE 4B2B COMPLEXED WITH 8-Br-AMP | | Descriptor: | 8-BROMO-ADENOSINE-5'-MONOPHOSPHATE, ZINC ION, cAMP-specific 3',5'-cyclic phosphodiesterase 4B | | Authors: | Xu, R.X, Rocque, W.J, Lambert, M.H, Vanderwall, D.E, Nolte, R.T. | | Deposit date: | 2003-12-01 | | Release date: | 2004-12-07 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Crystal structures of the catalytic domain of phosphodiesterase 4B complexed with AMP, 8-Br-AMP, and rolipram.
J.Mol.Biol., 337, 2004
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6PGE
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5MRA
 | | human SCBD (sorcin calcium binding domain) in complex with doxorubicin | | Descriptor: | DIMETHYL SULFOXIDE, DOXORUBICIN, MAGNESIUM ION, ... | | Authors: | Ilari, A, Fiorillo, A, Colotti, G, Genovese, I. | | Deposit date: | 2016-12-22 | | Release date: | 2017-11-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.74 Å) | | Cite: | Binding of doxorubicin to Sorcin impairs cell death and increases drug resistance in cancer cells.
Cell Death Dis, 8, 2017
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6PGC
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6PG7
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6PGD
 | | WDR5delta32 bound to peptidomimetic | | Descriptor: | N-acetyl-L-alanyl-5-[5-(hydroxymethyl)-1H-imidazol-2-yl]-L-norvalyl-L-valinamide, SULFATE ION, WD repeat-containing protein 5 | | Authors: | Dennis, M.L, Peat, T.S. | | Deposit date: | 2019-06-24 | | Release date: | 2019-12-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Fragment screening for a protein-protein interaction inhibitor to WDR5.
Struct Dyn., 6, 2019
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7A6I
 | | Crystal Structure of EGFR-T790M/V948R in Complex with LDC8201 | | Descriptor: | Epidermal growth factor receptor, SULFATE ION, ~{N}-[5-[4-chloranyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]propanamide | | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2020-08-25 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Insight into Targeting Exon20 Insertion Mutations of the Epidermal Growth Factor Receptor with Wild Type-Sparing Inhibitors.
J.Med.Chem., 65, 2022
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7A6K
 | | Crystal Structure of EGFR-T790M/V948R in Complex with TAK-788 | | Descriptor: | Epidermal growth factor receptor, SULFATE ION, propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate | | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2020-08-25 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Insight into Targeting Exon20 Insertion Mutations of the Epidermal Growth Factor Receptor with Wild Type-Sparing Inhibitors.
J.Med.Chem., 65, 2022
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7A6J
 | | Crystal Structure of EGFR-T790M/V948R in Complex with Poziotinib | | Descriptor: | 1,2-ETHANEDIOL, 1-[4-[4-[[3,4-bis(chloranyl)-2-fluoranyl-phenyl]amino]-7-methoxy-quinazolin-6-yl]oxypiperidin-1-yl]propan-1-one, Epidermal growth factor receptor, ... | | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2020-08-25 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Insight into Targeting Exon20 Insertion Mutations of the Epidermal Growth Factor Receptor with Wild Type-Sparing Inhibitors.
J.Med.Chem., 65, 2022
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5MMD
 | | TMB-1. Structural insights into TMB-1 and the role of residue 119 and 228 in substrate and inhibitor binding | | Descriptor: | CHLORIDE ION, Metallo-beta-lactamase 1, ZINC ION | | Authors: | Skagseth, S, Christopeit, T, Akhter, S, Bayer, A, Samuelsen, O, Leiros, H.-K.S. | | Deposit date: | 2016-12-09 | | Release date: | 2017-03-29 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural Insights into TMB-1 and the Role of Residues 119 and 228 in Substrate and Inhibitor Binding.
Antimicrob. Agents Chemother., 61, 2017
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8C3D
 | | Sulfonated Calpeptin is a promising drug candidate against SARS-CoV-2 infections | | Descriptor: | 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE, CALCIUM ION, Cathepsin K | | Authors: | Loboda, J, Karnicar, K, Lindic, N, Usenik, A, Lieske, J, Meents, A, Guenther, S, Reinke, P.Y.A, Falke, S, Ewert, W, Turk, D. | | Deposit date: | 2022-12-23 | | Release date: | 2023-09-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
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7B33
 | | MST3 in complex with MRIA11 | | Descriptor: | 1,2-ETHANEDIOL, 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[4-[6-[bis(fluoranyl)methyl]pyridin-2-yl]-2-chloranyl-phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24 | | Authors: | Tesch, R, Rak, M, Joerger, A.C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-11-28 | | Release date: | 2020-12-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-Based Design of Selective Salt-Inducible Kinase Inhibitors.
J.Med.Chem., 64, 2021
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5MRD
 | | Human PDK1-PKCiota Kinase Chimera in Complex with Allosteric Compound PS267 Bound to the PIF-Pocket | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 3-phosphoinositide-dependent protein kinase 1, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Arencibia, J.M, Froehner, W, Krupa, M, Pastor-Flores, D, Merker, P, Oellerich, T, Neimanis, S, Schmithals, C, Koeberle, V, Suess, E, Zeuzem, S, Stark, H, Piiper, A, Odadzic, D, Schulze, J.O, Biondi, R.M. | | Deposit date: | 2016-12-22 | | Release date: | 2017-01-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | An Allosteric Inhibitor Scaffold Targeting the PIF-Pocket of Atypical Protein Kinase C Isoforms.
ACS Chem. Biol., 12, 2017
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8C3J
 | | Stapled peptide SP2 in complex with humanised RadA mutant HumRadA22 | | Descriptor: | 2-[(4,6-diethyl-1,3,5-triazin-2-yl)-methyl-amino]ethanoic acid, Breast cancer type 2 susceptibility protein, DNA repair and recombination protein RadA | | Authors: | Pantelejevs, T, Hyvonen, M. | | Deposit date: | 2022-12-26 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (3.02 Å) | | Cite: | A recombinant approach for stapled peptide discovery yields inhibitors of the RAD51 recombinase.
Chem Sci, 14, 2023
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