6URL
 
 | | Barrier-to-autointegration factor soaked in isopropanol: 1 of 14 in MSCS set | | Descriptor: | Barrier-to-autointegration factor, ETHANOL | | Authors: | Agarwal, S, Smith, M, De La Rosa, I, Kliment, A.V, Swartz, P, Segura-Totten, M, Mattos, C. | | Deposit date: | 2019-10-23 | | Release date: | 2020-10-07 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Development of a structure-analysis pipeline using multiple-solvent crystal structures of barrier-to-autointegration factor.
Acta Crystallogr D Struct Biol, 76, 2020
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6URR
 | | Barrier-to-autointegration factor soaked in Dioxane: 1 of 14 in MSCS set | | Descriptor: | Barrier-to-autointegration factor, ETHANOL | | Authors: | Agarwal, S, Smith, M, De La Rosa, I, Kliment, A.V, Swartz, P, Segura-Totten, M, Mattos, C. | | Deposit date: | 2019-10-24 | | Release date: | 2020-10-07 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Development of a structure-analysis pipeline using multiple-solvent crystal structures of barrier-to-autointegration factor.
Acta Crystallogr D Struct Biol, 76, 2020
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6USI
 | | Barrier-to-autointegration factor soaked in 1,6-hexanediol: 1 of 14 in MSCS set | | Descriptor: | Barrier-to-autointegration factor, ETHANOL | | Authors: | Agarwal, S, Smith, M, De La Rosa, I, Kliment, A.V, Swartz, P, Segura-Totten, M, Mattos, C. | | Deposit date: | 2019-10-26 | | Release date: | 2020-10-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.653 Å) | | Cite: | Development of a structure-analysis pipeline using multiple-solvent crystal structures of barrier-to-autointegration factor.
Acta Crystallogr D Struct Biol, 76, 2020
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6UX0
 | | Isavuconazole bound complex of Acanthamoeba castellanii CYP51 | | Descriptor: | 4-{2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl}benzonitrile, FE (III) ION, Obtusifoliol 14alphademethylase, ... | | Authors: | Sharma, V, Podust, L.M. | | Deposit date: | 2019-11-06 | | Release date: | 2020-10-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Domain-Swap Dimerization of Acanthamoeba castellanii CYP51 and a Unique Mechanism of Inactivation by Isavuconazole.
Mol.Pharmacol., 98, 2020
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3QU8
 | | Crystal structure of a human cytochrome P450 2B6 (Y226H/K262R) in complex with the inhibitor 4-(4-Nitrobenzyl)pyridine. | | Descriptor: | 4-(4-nitrobenzyl)pyridine, 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 2B6, ... | | Authors: | Shah, M.B, Pascual, J, Stout, C.D, Halpert, J.R. | | Deposit date: | 2011-02-23 | | Release date: | 2011-09-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structures of Cytochrome P450 2B6 Bound to 4-Benzylpyridine and 4-(4-Nitrobenzyl)pyridine: Insight into Inhibitor Binding and Rearrangement of Active Site Side Chains.
Mol.Pharmacol., 80, 2011
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5MTX
 | | Dibenzooxepinone inhibitor 12b in complex with p38 MAPK | | Descriptor: | 3-[(3-benzamido-4-fluoranyl-phenyl)amino]-~{N}-(2-morpholin-4-ylethyl)-11-oxidanylidene-6~{H}-benzo[c][1]benzoxepine-9-carboxamide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Buehrmann, M, Rauh, D. | | Deposit date: | 2017-01-11 | | Release date: | 2017-09-06 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of Novel Type I(1)/2 p38 alpha MAP Kinase Inhibitors with Excellent Selectivity, High Potency, and Prolonged Target Residence Time by Interfering with the R-Spine.
J. Med. Chem., 60, 2017
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6URZ
 | | Barrier-to-autointegration factor soaked in methanol: 1 of 14 in MSCS set | | Descriptor: | Barrier-to-autointegration factor, ETHANOL, METHANOL | | Authors: | Agarwal, S, Smith, M, De La Rosa, I, Kliment, A.V, Swartz, P, Segura-Totten, M, Mattos, C. | | Deposit date: | 2019-10-24 | | Release date: | 2020-10-07 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.653 Å) | | Cite: | Development of a structure-analysis pipeline using multiple-solvent crystal structures of barrier-to-autointegration factor.
Acta Crystallogr D Struct Biol, 76, 2020
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6URN
 | | Barrier-to-autointegration factor t-butanol: 1 of 14 in MSCS set | | Descriptor: | Barrier-to-autointegration factor, ETHANOL | | Authors: | Agarwal, S, Smith, M, De La Rosa, I, Kliment, A.V, Swartz, P, Segura-Totten, M, Mattos, C. | | Deposit date: | 2019-10-23 | | Release date: | 2020-10-07 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Development of a structure-analysis pipeline using multiple-solvent crystal structures of barrier-to-autointegration factor.
Acta Crystallogr D Struct Biol, 76, 2020
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6US0
 | | Barrier-to-autointegration factor soaked in R,S,R-bisfuranol (RSR): 1 of 14 in MSCS set | | Descriptor: | Barrier-to-autointegration factor, ETHANOL | | Authors: | Agarwal, S, Smith, M, De La Rosa, I, Kliment, A.V, Swartz, P, Segura-Totten, M, Mattos, C. | | Deposit date: | 2019-10-24 | | Release date: | 2020-10-07 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.653 Å) | | Cite: | Development of a structure-analysis pipeline using multiple-solvent crystal structures of barrier-to-autointegration factor.
Acta Crystallogr D Struct Biol, 76, 2020
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5O19
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6TA1
 | | Fatty acid synthase of S. cerevisiae | | Descriptor: | FLAVIN MONONUCLEOTIDE, Fatty acid synthase subunit alpha, Fatty acid synthase subunit beta, ... | | Authors: | Vonck, J, D'Imprima, E, Joppe, M, Grininger, M. | | Deposit date: | 2019-10-29 | | Release date: | 2019-11-06 | | Last modified: | 2020-05-20 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | The resolution revolution in cryoEM requires high-quality sample preparation: a rapid pipeline to a high-resolution map of yeast fatty acid synthase.
Iucrj, 7, 2020
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5O8V
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5OMG
 | | p38alpha in complex with pyrazolobenzothiazine inhibitor COXP4M12 | | Descriptor: | 3-(4-fluorophenyl)-4-methyl-1~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Buehrmann, M, Rauh, D. | | Deposit date: | 2017-07-31 | | Release date: | 2019-03-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Co-crystal structure determination and cellular evaluation of 1,4-dihydropyrazolo[4,3-c] [1,2] benzothiazine 5,5-dioxide p38 alpha MAPK inhibitors.
Biochem.Biophys.Res.Commun., 511, 2019
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6US1
 | | Barrier-to-autointegration factor soaked in isobutanol: 1 of 14 in MSCS set | | Descriptor: | Barrier-to-autointegration factor, ETHANOL | | Authors: | Agarwal, S, Smith, M, De La Rosa, I, Kliment, A.V, Swartz, P, Segura-Totten, M, Mattos, C. | | Deposit date: | 2019-10-24 | | Release date: | 2020-10-07 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.653 Å) | | Cite: | Development of a structure-analysis pipeline using multiple-solvent crystal structures of barrier-to-autointegration factor.
Acta Crystallogr D Struct Biol, 76, 2020
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6US7
 | | Barrier-to-autointegration factor soaked in TMAO: 1 of 14 in MSCS set | | Descriptor: | Barrier-to-autointegration factor, ETHANOL | | Authors: | Agarwal, S, Smith, M, De La Rosa, I, Kliment, A.V, Swartz, P, Segura-Totten, M, Mattos, C. | | Deposit date: | 2019-10-24 | | Release date: | 2020-10-07 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.653 Å) | | Cite: | Development of a structure-analysis pipeline using multiple-solvent crystal structures of barrier-to-autointegration factor.
Acta Crystallogr D Struct Biol, 76, 2020
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5N68
 | | Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9m | | Descriptor: | 2-(4-morpholin-4-ylphenyl)-~{N}4-(2-phenylethyl)quinazoline-4,7-diamine, Mitogen-activated protein kinase 14 | | Authors: | Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2017-02-14 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38 alpha MAPK.
PLoS ONE, 12, 2017
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5N63
 | | Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9c | | Descriptor: | Mitogen-activated protein kinase 14, ~{N}4-[(4-fluorophenyl)methyl]-2-phenyl-quinazoline-4,7-diamine | | Authors: | Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2017-02-14 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38 alpha MAPK.
PLoS ONE, 12, 2017
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5N66
 | | Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9j | | Descriptor: | 1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORPHOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA, Mitogen-activated protein kinase 14, ~{N}4-[[4-(cyclopropylmethyl)furan-2-yl]methyl]-2-phenyl-quinazoline-4,7-diamine | | Authors: | Buehrmann, M, Mueller, M.P, Wiedemann, B, Rauh, D. | | Deposit date: | 2017-02-14 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38 alpha MAPK.
PLoS ONE, 12, 2017
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3OG8
 | | Crystal structure of human RIG-I CTD bound to a 14-bp blunt-ended dsRNA | | Descriptor: | Antiviral innate immune response receptor RIG-I, RNA (5'-R(*GP*GP*CP*GP*CP*GP*CP*GP*CP*GP*CP*GP*CP*C)-3'), ZINC ION | | Authors: | Li, P. | | Deposit date: | 2010-08-16 | | Release date: | 2010-11-03 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of RIG-I C-terminal domain bound to blunt-ended double-strand RNA without 5' triphosphate.
Nucleic Acids Res., 39, 2011
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5OMH
 | | p38alpha in complex with pyrazolobenzothiazine inhibitor COXH11 | | Descriptor: | 1-(3-chlorophenyl)-3-methyl-4~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide, Mitogen-activated protein kinase 14 | | Authors: | Buehrmann, M, Rauh, D. | | Deposit date: | 2017-07-31 | | Release date: | 2019-03-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Co-crystal structure determination and cellular evaluation of 1,4-dihydropyrazolo[4,3-c] [1,2] benzothiazine 5,5-dioxide p38 alpha MAPK inhibitors.
Biochem.Biophys.Res.Commun., 511, 2019
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3QM4
 | | Human Cytochrome P450 (CYP) 2D6 - Prinomastat Complex | | Descriptor: | Cytochrome P450 2D6, NICKEL (II) ION, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Wang, A, Stout, C.D, Johnson, E.F. | | Deposit date: | 2011-02-03 | | Release date: | 2012-02-15 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Crystal Structure of Human Cytochrome P450 2D6 with Prinomastat Bound.
J.Biol.Chem., 287, 2012
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3QOA
 | | Crystal structure of a human cytochrome P450 2B6 (Y226H/K262R) in complex with the inhibitor 4-Benzylpyridine. | | Descriptor: | 4-benzylpyridine, 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 2B6, ... | | Authors: | Shah, M.B, Pascual, J, Stout, C.D, Halpert, J.R. | | Deposit date: | 2011-02-09 | | Release date: | 2011-09-14 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structures of Cytochrome P450 2B6 Bound to 4-Benzylpyridine and 4-(4-Nitrobenzyl)pyridine: Insight into Inhibitor Binding and Rearrangement of Active Site Side Chains.
Mol.Pharmacol., 80, 2011
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3RQD
 | | Ideal Thiolate-Zinc Coordination Geometry in Depsipeptide Binding to Histone Deacetylase 8 | | Descriptor: | Histone deacetylase 8, Largazole, POTASSIUM ION, ... | | Authors: | Cole, K.E, Dowling, D.P, Christianson, D.W. | | Deposit date: | 2011-04-28 | | Release date: | 2011-08-24 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.143 Å) | | Cite: | Structural basis of the antiproliferative activity of largazole, a depsipeptide inhibitor of the histone deacetylases.
J.Am.Chem.Soc., 133, 2011
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3PDU
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3PEF
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