7K7I
 
 | | Density-fitted Model Structure of Antibody Variable Domains of TyTx4 in Complex with PltB pentamer of Typhoid Toxin | | Descriptor: | Fab Heavy Chain Variable Domain, Fab Light Chain Variable Domain, Putative pertussis-like toxin subunit | | Authors: | Nguyen, T, Feathers, J.R, Fromme, J.C, Song, J. | | Deposit date: | 2020-09-22 | | Release date: | 2021-09-01 | | Last modified: | 2021-09-22 | | Method: | ELECTRON MICROSCOPY (3.13 Å) | | Cite: | The structural basis of Salmonella A 2 B 5 toxin neutralization by antibodies targeting the glycan-receptor binding subunits.
Cell Rep, 36, 2021
|
|
1G0V
 | | THE STRUCTURE OF PROTEINASE A COMPLEXED WITH A IA3 MUTANT, MVV | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, PROTEASE A INHIBITOR 3, PROTEINASE A, ... | | Authors: | Phylip, L.H, Lees, W, Brownsey, B.G, Bur, D, Dunn, B.M, Winther, J, Gustchina, A, Li, M, Copeland, T, Wlodawer, A, Kay, J. | | Deposit date: | 2000-10-09 | | Release date: | 2001-04-21 | | Last modified: | 2021-11-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The potency and specificity of the interaction between the IA3 inhibitor and its target aspartic proteinase from Saccharomyces cerevisiae.
J.Biol.Chem., 276, 2001
|
|
7AAP
 | | Nsp7-Nsp8-Nsp12 SARS-CoV2 RNA-dependent RNA polymerase in complex with template:primer dsRNA and favipiravir-RTP | | Descriptor: | MAGNESIUM ION, Non-structural protein 12, Non-structural protein 7, ... | | Authors: | Naydenova, K, Muir, K.W, Wu, L.F, Zhang, Z, Coscia, F, Peet, M, Castro-Hartman, P, Qian, P, Sader, K, Dent, K, Kimanius, D, Sutherland, J.D, Lowe, J, Barford, D, Russo, C.J. | | Deposit date: | 2020-09-04 | | Release date: | 2020-09-23 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (2.5 Å) | | Cite: | Structure of the SARS-CoV-2 RNA-dependent RNA polymerase in the presence of favipiravir-RTP.
Proc.Natl.Acad.Sci.USA, 118, 2021
|
|
8BR5
 | | Discovery of IRAK4 Inhibitor 41 | | Descriptor: | Interleukin-1 receptor-associated kinase 4, ~{N}-[2,3-dimethyl-6-(1~{H}-pyrazol-5-yl)benzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide | | Authors: | Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wenger, A.M, Guimond, N, Thaler, T, Platzek, J, Eberspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M. | | Deposit date: | 2022-11-22 | | Release date: | 2024-01-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 .
J.Med.Chem., 67, 2024
|
|
6SEL
 | |
6SVA
 | | Multicrystal structure of equine Haemoglobin at room temperature using a multilayer monochromator. | | Descriptor: | Hemoglobin subunit alpha, Hemoglobin subunit beta, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sandy, J, Sanchez-Weatherby, J, Mikolajek, H, Lewis, G, Angus, R. | | Deposit date: | 2019-09-18 | | Release date: | 2019-11-20 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Protein-to-structure pipeline for ambient-temperature crystallography at VMXi
Iucrj, 2023
|
|
8ATL
 | | Discovery of IRAK4 Inhibitor 23 | | Descriptor: | Interleukin-1 receptor-associated kinase 4, ~{N}-[6-methoxy-2-(2-morpholin-4-yl-2-oxidanylidene-ethyl)indazol-5-yl]-6-[(1~{R})-2,2,2-tris(fluoranyl)-1-oxidanyl-ethyl]pyridine-2-carboxamide | | Authors: | Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wenger, A.M, Guimond, N, Thaler, T, Platzek, J, Eberspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M. | | Deposit date: | 2022-08-23 | | Release date: | 2023-09-06 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.464 Å) | | Cite: | Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 .
J.Med.Chem., 67, 2024
|
|
8ATN
 | | Discovery of IRAK4 Inhibitor 38 | | Descriptor: | Interleukin-1 receptor-associated kinase 4, ~{N}-[3-methyl-2-(3-methyl-3-oxidanyl-butyl)-6-(2-oxidanylpropan-2-yl)benzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide | | Authors: | Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wenger, A.M, Guimond, N, Thaler, T, Platzek, J, Eberspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M. | | Deposit date: | 2022-08-23 | | Release date: | 2023-09-06 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.171 Å) | | Cite: | Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 .
J.Med.Chem., 67, 2024
|
|
8ATB
 | | Discovery of IRAK4 Inhibitor 16 | | Descriptor: | GLYCEROL, Interleukin-1 receptor-associated kinase 4, ~{N}-[6-ethoxy-2-[2-(4-methylpiperazin-1-yl)-2-oxidanylidene-ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide | | Authors: | Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wenger, A.M, Guimond, N, Thaler, T, Platzek, J, Eberspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M. | | Deposit date: | 2022-08-22 | | Release date: | 2023-11-29 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 .
J.Med.Chem., 67, 2024
|
|
1H6R
 | | The oxidized state of a redox sensitive variant of green fluorescent protein | | Descriptor: | CHLORIDE ION, GREEN FLUORESCENT PROTEIN | | Authors: | Ostergaard, H, Henriksen, A, Hansen, F.G, Winther, J.R. | | Deposit date: | 2001-06-22 | | Release date: | 2001-11-15 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Shedding Light on Disulfide Bond Formation: Engineering a Redox Switch in Green Fluorescent Protein
Embo J., 20, 2001
|
|
8BR6
 | | Discovery of IRAK4 Inhibitor 40 | | Descriptor: | ACETATE ION, Interleukin-1 receptor-associated kinase 4, ~{N}-[6-methoxy-2-(2-methylsulfonylethyl)-1,3-dihydroindazol-5-yl]-6-(2-oxidanylpropan-2-yl)pyridine-2-carboxamide | | Authors: | Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wengner, A.M, Guimond, N, Thaler, T, Platzek, J, Ewerspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M. | | Deposit date: | 2022-11-22 | | Release date: | 2024-01-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.167 Å) | | Cite: | Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 .
J.Med.Chem., 67, 2024
|
|
8BR7
 | | Discovery of IRAK4 Inhibitors BAY1834845 and BAY1830839 | | Descriptor: | 3-nitro-~{N}-[2-[2-oxidanylidene-2-[4-(phenylcarbonyl)piperazin-1-yl]ethyl]indazol-5-yl]benzamide, Interleukin-1 receptor-associated kinase 4 | | Authors: | Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wenger, A.M, Guimond, N, Thaler, T, Platzek, J, Eberspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M. | | Deposit date: | 2022-11-22 | | Release date: | 2024-01-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.119 Å) | | Cite: | Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 .
J.Med.Chem., 67, 2024
|
|
1A46
 | | THROMBIN COMPLEXED WITH HIRUGEN AND A BETA-STRAND MIMETIC INHIBITOR | | Descriptor: | (1S,7S)-7-amino-N-[(2R,3S)-7-amino-1-(cyclohexylamino)-2-hydroxy-1-oxoheptan-3-yl]-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide, ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), ... | | Authors: | St Charles, R, Matthews, J.H, Zhang, E, Tulinsky, A, Kahn, M. | | Deposit date: | 1998-02-11 | | Release date: | 1998-05-27 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Bound structures of novel P3-P1' beta-strand mimetic inhibitors of thrombin.
J.Med.Chem., 42, 1999
|
|
1A61
 | | THROMBIN COMPLEXED WITH A BETA-MIMETIC THIAZOLE-CONTAINING INHIBITOR | | Descriptor: | (1S,7S)-7-amino-7-benzyl-N-{(1S)-4-carbamimidamido-1-[(S)-hydroxy(1,3-thiazol-2-yl)methyl]butyl}-8-oxohexahydro-1H-pyra zolo[1,2-a]pyridazine-1-carboxamide, ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), ... | | Authors: | St Charles, R, Matthews, J.H, Zhang, E, Tulinsky, A, Kahn, M. | | Deposit date: | 1998-03-05 | | Release date: | 1998-06-17 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Bound structures of novel P3-P1' beta-strand mimetic inhibitors of thrombin.
J.Med.Chem., 42, 1999
|
|
6T64
 | | A model of the EIAV CA-SP hexamer (C6) from Gag-deltaMA spheres assembled at pH6 | | Descriptor: | Gag polyprotein | | Authors: | Dick, R.A, Xu, C, Morado, D.R, Kravchuk, V, Ricana, C.L, Lyddon, T.D, Broad, A.M, Feathers, J.R, Johnson, M.C, Vogt, V.M, Perilla, J.R, Briggs, J.A.G, Schur, F.K.M. | | Deposit date: | 2019-10-17 | | Release date: | 2020-01-15 | | Last modified: | 2022-03-30 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Structures of immature EIAV Gag lattices reveal a conserved role for IP6 in lentivirus assembly.
Plos Pathog., 16, 2020
|
|
6T63
 | | A model of the EIAV CA-SP hexamer (C2) from Gag-deltaMA tubes assembled at pH6 | | Descriptor: | Gag polyprotein | | Authors: | Dick, R.A, Xu, C, Morado, D.R, Kravchuk, V, Ricana, C.L, Lyddon, T.D, Broad, A.M, Feathers, J.R, Johnson, M.C, Vogt, V.M, Perilla, J.R, Briggs, J.A.G, Schur, F.K.M. | | Deposit date: | 2019-10-17 | | Release date: | 2020-01-15 | | Last modified: | 2022-03-30 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Structures of immature EIAV Gag lattices reveal a conserved role for IP6 in lentivirus assembly.
Plos Pathog., 16, 2020
|
|
6T61
 | | A model of the EIAV CA-SP hexamer (C2) from Gag-deltaMA tubes assembled at pH8 | | Descriptor: | Gag polyprotein | | Authors: | Dick, R.A, Xu, C, Morado, D.R, Kravchuk, V, Ricana, C.L, Lyddon, T.D, Broad, A.M, Feathers, J.R, Johnson, M.C, Vogt, V.M, Perilla, J.R, Briggs, J.A.G, Schur, F.K.M. | | Deposit date: | 2019-10-17 | | Release date: | 2020-01-15 | | Last modified: | 2022-03-30 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Structures of immature EIAV Gag lattices reveal a conserved role for IP6 in lentivirus assembly.
Plos Pathog., 16, 2020
|
|
6RIO
 | | Imidazole Polyamide-DNA complex NMR structure (5'-CGATGTACATCG-3') | | Descriptor: | 3-[3-[[4-[[4-[[4-[[4-[[(2~{R})-2-azaniumyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]butanoyl]amino]-1-methyl-imidazol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]propanoylamino]propyl-dimethyl-azanium, DNA (5'-(*(DC5)P*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*(DG3))-3') | | Authors: | Padroni, G, Withers, J.M, Taladriz-Sender, A, Reichenbach, L.F, Parkinson, J.A, Burley, G.A. | | Deposit date: | 2019-04-24 | | Release date: | 2019-06-12 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Sequence-Selective Minor Groove Recognition of a DNA Duplex Containing Synthetic Genetic Components.
J.Am.Chem.Soc., 141, 2019
|
|
8RGS
 | | Serial synchrotron in plate room temperature structure of Dye Type Peroxidase Aa | | Descriptor: | Deferrochelatase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Thompson, A.J, Hough, M.A, Williams, L.J, Worrall, J.A.R, Sanchez-Weatherby, J, Mikolajek, H, Sandy, J. | | Deposit date: | 2023-12-14 | | Release date: | 2023-12-27 | | Last modified: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Efficient in situ screening of and data collection from microcrystals in crystallization plates.
Acta Crystallogr D Struct Biol, 80, 2024
|
|
8RGW
 | | Serial synchrotron in plate room temperature structure of Dye Type Peroxidase Aa, 12 drops merged | | Descriptor: | Deferrochelatase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Thompson, A.J, Hough, M.A, Williams, L.J, Worrall, J.A.R, Sanchez-Weatherby, J, Mikolajek, H, Sandy, J. | | Deposit date: | 2023-12-14 | | Release date: | 2023-12-27 | | Last modified: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Efficient in situ screening of and data collection from microcrystals in crystallization plates.
Acta Crystallogr D Struct Biol, 80, 2024
|
|
8RGY
 | | Serial synchrotron in plate room temperature structure of Dye Type Peroxidase Aa, 8 drops merged | | Descriptor: | Deferrochelatase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Thompson, A.J, Hough, M.A, Williams, L.J, Worrall, J.A.R, Sanchez-Weatherby, J, Mikolajek, H, Sandy, J. | | Deposit date: | 2023-12-14 | | Release date: | 2023-12-27 | | Last modified: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Efficient in situ screening of and data collection from microcrystals in crystallization plates.
Acta Crystallogr D Struct Biol, 80, 2024
|
|
8RGE
 | | Serial synchrotron in plate room temperature structure of Lysozyme. | | Descriptor: | CHLORIDE ION, Lysozyme C, SODIUM ION | | Authors: | Thompson, A.J, Hough, M.A, Sanchez-Weatherby, J, Williams, L.J, Sandy, J, Worrall, J.A.R. | | Deposit date: | 2023-12-13 | | Release date: | 2023-12-27 | | Last modified: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Efficient in situ screening of and data collection from microcrystals in crystallization plates.
Acta Crystallogr D Struct Biol, 80, 2024
|
|
5JCO
 | | Structure and dynamics of single-isoform recombinant neuronal human tubulin | | Descriptor: | GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER, ... | | Authors: | Vemu, A, Atherton, J, Spector, J.O, Szyk, A, Moores, C.A, Roll-Mecak, A. | | Deposit date: | 2016-04-15 | | Release date: | 2016-05-04 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Structure and Dynamics of Single-isoform Recombinant Neuronal Human Tubulin.
J.Biol.Chem., 291, 2016
|
|
5J7D
 | | Computationally Designed Thioredoxin dF106 | | Descriptor: | COPPER (II) ION, Designed Thioredoxin dF106 | | Authors: | Horowitz, S, Johansen, N, Olsen, J.G, Winther, J.R. | | Deposit date: | 2016-04-06 | | Release date: | 2016-10-05 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Computational Redesign of Thioredoxin Is Hypersensitive toward Minor Conformational Changes in the Backbone Template.
J.Mol.Biol., 428, 2016
|
|
1DPJ
 | | THE STRUCTURE OF PROTEINASE A COMPLEXED WITH IA3 PEPTIDE INHIBITOR | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, PROTEINASE A, PROTEINASE INHIBITOR IA3 PEPTIDE, ... | | Authors: | Li, M, Phylip, H.L, Lees, W.E, Winther, J.R, Dunn, B.M, Wlodawer, A, Kay, J, Guschina, A. | | Deposit date: | 1999-12-27 | | Release date: | 2000-05-03 | | Last modified: | 2021-07-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The aspartic proteinase from Saccharomyces cerevisiae folds its own inhibitor into a helix.
Nat.Struct.Biol., 7, 2000
|
|
