6RZK
 
 | | Galectin-3C in complex with trifluoroaryltriazole monothiogalactoside derivative:3(Chlorine) | | 分子名称: | (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3-chlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, CHLORIDE ION, Galectin-3 | | 著者 | Kumar, R, Verteramo, M.L, Nilsson, U.J, Logan, D.T. | | 登録日 | 2019-06-13 | | 公開日 | 2020-07-08 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.046 Å) | | 主引用文献 | Thermodynamic studies of halogen-bond interactions in galectin-3
to be published
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6RHL
 | | Room temperature data of Galectin-3C in complex with a pair of enantiomeric ligands: R enantiomer | | 分子名称: | (2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{R})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol, Galectin-3 | | 著者 | Kumar, R, Verteramo, M.L, Nilsson, U.J, Logan, D.T. | | 登録日 | 2019-04-22 | | 公開日 | 2019-08-21 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.299 Å) | | 主引用文献 | Are crystallographic B-factors suitable for calculating protein conformational entropy?
Phys Chem Chem Phys, 21, 2019
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6RHM
 | | Room temperature data of Galectin-3C in complex with a pair of enantiomeric ligands: S enantiomer | | 分子名称: | (2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{S})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol, Galectin-3 | | 著者 | Kumar, R, Verteramo, M.L, Nilsson, U.J, Logan, D.T. | | 登録日 | 2019-04-22 | | 公開日 | 2019-08-21 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.596 Å) | | 主引用文献 | Are crystallographic B-factors suitable for calculating protein conformational entropy?
Phys Chem Chem Phys, 21, 2019
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6RZL
 | | Galectin-3C in complex with trifluoroaryltriazole monothiogalactoside derivative:4(Bromine) | | 分子名称: | (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3-bromophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, Galectin-3, THIOCYANATE ION | | 著者 | Kumar, R, Verteramo, M.L, Nilsson, U.J, Logan, D.T. | | 登録日 | 2019-06-13 | | 公開日 | 2020-07-08 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.045 Å) | | 主引用文献 | Thermodynamic studies of halogen-bond interactions in galectin-3
to be published
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6RZH
 | | Galectin-3C in complex with para-fluoroaryltriazole galactopyranosyl 1-thio-D-glucopyranoside derivative | | 分子名称: | (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol, CHLORIDE ION, Galectin-3 | | 著者 | Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T. | | 登録日 | 2019-06-13 | | 公開日 | 2020-07-08 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (0.947 Å) | | 主引用文献 | Entropy-Entropy Compensation between the Protein, Ligand, and Solvent Degrees of Freedom Fine-Tunes Affinity in Ligand Binding to Galectin-3C.
Jacs Au, 1, 2021
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6SF5
 | | Mn-containing form of the ribonucleotide reductase NrdB protein from Leeuwenhoekiella blandensis | | 分子名称: | MANGANESE (II) ION, Ribonucleoside-diphosphate reductase, beta subunit 1 | | 著者 | Hasan, M, Rozman Grinberg, I, Sjoberg, B.M, Logan, D.T. | | 登録日 | 2019-08-01 | | 公開日 | 2019-08-28 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Class Id ribonucleotide reductase utilizes a Mn2(IV,III) cofactor and undergoes large conformational changes on metal loading.
J.Biol.Inorg.Chem., 24, 2019
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6SNU
 | | Crystal structure of the W60C mutant of the (S)-selective transaminase from Chromobacterium violaceum | | 分子名称: | 1,2-ETHANEDIOL, Aspartate aminotransferase family protein, PYRIDOXAL-5'-PHOSPHATE | | 著者 | Ruggieri, F, Gustafsson, C, Kimbung, R.Y, Walse, B, Logan, D.T, Berglund, P. | | 登録日 | 2019-08-27 | | 公開日 | 2019-10-09 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Crystal Structures Combined with Molecular Dynamics Reveal Altered Flow of Water in the Active Site of W60C Chromobacterium violaceum omega-transaminase
Not Published
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6T9E
 | | Crystal structure of a bispecific DutaFab in complex with human PDGF | | 分子名称: | DutaFab mat VH chain, DutaFab mat VL chain, Platelet-derived growth factor subunit B | | 著者 | Kimbung, R, Logan, D.T, Beckmann, R, Jensen, K, Speck, J, Fenn, S, Kettenberger, H. | | 登録日 | 2019-10-28 | | 公開日 | 2020-12-16 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.989 Å) | | 主引用文献 | DutaFabs are engineered therapeutic Fab fragments that can bind two targets simultaneously.
Nat Commun, 12, 2021
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6SF4
 | | Apo form of the ribonucleotide reductase NrdB protein from Leeuwenhoekiella blandensis | | 分子名称: | Ribonucleoside-diphosphate reductase, beta subunit 1 | | 著者 | Hasan, M, Rozman Grinberg, I, Sjoberg, B.M, Logan, D.T. | | 登録日 | 2019-07-31 | | 公開日 | 2019-08-28 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Class Id ribonucleotide reductase utilizes a Mn2(IV,III) cofactor and undergoes large conformational changes on metal loading.
J.Biol.Inorg.Chem., 24, 2019
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6T9D
 | | Crystal structure of a bispecific DutaFab in complex with human VEGF121 | | 分子名称: | VP mat DutaFab VH chain, VP mat DutaFab VL chain, Vascular endothelial growth factor A | | 著者 | Kimbung, R, Logan, D.T, Beckmann, R, Jensen, K, Speck, J, Fenn, S, Kettenberger, H. | | 登録日 | 2019-10-28 | | 公開日 | 2020-12-16 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.905 Å) | | 主引用文献 | DutaFabs are engineered therapeutic Fab fragments that can bind two targets simultaneously.
Nat Commun, 12, 2021
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6TF7
 | | Human galectin-3c in complex with a galactose derivative | | 分子名称: | 4-fluoranyl-~{N}-[[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]methyl]naphthalene-1-carboxamide, CHLORIDE ION, Galectin-3, ... | | 著者 | Nilsson, U.J, Zetterberg, F, Hakansson, M, Logan, D.T. | | 登録日 | 2019-11-13 | | 公開日 | 2020-11-18 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | 3-Substituted 1-Naphthamidomethyl-C-galactosyls Interact with Two Unique Sub-sites for High-Affinity and High-Selectivity Inhibition of Galectin-3.
Molecules, 24, 2019
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6TF6
 | | Human galectin-3c in complex with a galactose derivative | | 分子名称: | CHLORIDE ION, Galectin-3, ~{N}-[[(2~{S},3~{S},4~{R},5~{S},6~{R})-4-[[5,6-bis(fluoranyl)-2-oxidanylidene-chromen-3-yl]methoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]methyl]-4-fluoranyl-naphthalene-1-carboxamide | | 著者 | Nilsson, U.J, Zetterberg, F, Hakansson, M, Logan, D.T. | | 登録日 | 2019-11-13 | | 公開日 | 2020-11-18 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | 3-Substituted 1-Naphthamidomethyl-C-galactosyls Interact with Two Unique Sub-sites for High-Affinity and High-Selectivity Inhibition of Galectin-3.
Molecules, 24, 2019
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6S4G
 | | Crystal structure of the omega transaminase from Chromobacterium violaceum in complex with PMP | | 分子名称: | 1,2-ETHANEDIOL, 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Ruggieri, F, Campillo Brocal, J.C, Humble, M.S, Walse, B, Logan, D.T, Berglund, P. | | 登録日 | 2019-06-27 | | 公開日 | 2019-07-17 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | | 主引用文献 | Insight into the dimer dissociation process of the Chromobacterium violaceum (S)-selective amine transaminase.
Sci Rep, 9, 2019
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6ZBA
 | | Crystal structure of PDE4D2 in complex with inhibitor LEO39652 | | 分子名称: | 1,2-ETHANEDIOL, 2-methylpropyl 1-[8-methoxy-5-(1-oxidanylidene-3~{H}-2-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxylate, DIMETHYL SULFOXIDE, ... | | 著者 | Akutsu, M, Hakansson, M, Welin, M, Svensson, A, Logan, D.T, Sorensen, M.D. | | 登録日 | 2020-06-08 | | 公開日 | 2020-09-23 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Discovery and Early Clinical Development of Isobutyl 1-[8-Methoxy-5-(1-oxo-3 H -isobenzofuran-5-yl)-[1,2,4]triazolo[1,5- a ]pyridin-2-yl]cyclopropanecarboxylate (LEO 39652), a Novel "Dual-Soft" PDE4 Inhibitor for Topical Treatment of Atopic Dermatitis.
J.Med.Chem., 63, 2020
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6RZG
 | | Galectin-3C in complex with meta-fluoroaryltriazole galactopyranosyl 1-thio-D-glucopyranoside derivative | | 分子名称: | (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol, CHLORIDE ION, Galectin-3 | | 著者 | Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T. | | 登録日 | 2019-06-13 | | 公開日 | 2020-07-08 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.015 Å) | | 主引用文献 | Entropy-Entropy Compensation between the Protein, Ligand, and Solvent Degrees of Freedom Fine-Tunes Affinity in Ligand Binding to Galectin-3C.
Jacs Au, 1, 2021
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6I07
 | | Crystal structure of EpCAM in complex with scFv | | 分子名称: | Epithelial cell adhesion molecule, GLYCEROL, Single chain Fv | | 著者 | Casaletto, J.B, Geddie, M.L, Abu-Yousif, A.O, Masson, K, Fulgham, A, Boudot, A, Maiwald, T, Kearns, J.D, Kohli, N, Su, S, Razlog, M, Raue, A, Kalra, A, Hakansson, M, Logan, D.T, Welin, M, Chattopadhyay, S, Harms, B.D, Nielsen, U.B, Schoeberl, B, Lugovskoy, A.A, MacBeath, G. | | 登録日 | 2018-10-25 | | 公開日 | 2019-03-13 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | MM-131, a bispecific anti-Met/EpCAM mAb, inhibits HGF-dependent and HGF-independent Met signaling through concurrent binding to EpCAM.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6I69
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6I6O
 | | Circular permutant of ribosomal protein S6, swap helix 2, L75A mutant | | 分子名称: | 30S ribosomal protein S6,30S ribosomal protein S6 | | 著者 | Wang, H, Logan, D.T, Oliveberg, M. | | 登録日 | 2018-11-15 | | 公開日 | 2019-11-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Exposing the distinctive modular behavior of beta-strands and alpha-helices in folded proteins.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6I6Y
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6I77
 | | Galectin-3C in complex with substituted polyfluoroaryl monothiogalactoside derivative-4 | | 分子名称: | (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[4-azanyl-2,3,5,6-tetrakis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol, Galectin-3 | | 著者 | Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T. | | 登録日 | 2018-11-15 | | 公開日 | 2019-01-23 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.219 Å) | | 主引用文献 | Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects.
Org. Biomol. Chem., 17, 2019
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6IC5
 | | Human cathepsin-C in complex with dipeptidyl cyclopropyl nitrile inhibitor 2 | | 分子名称: | (2~{S})-2-azanyl-~{N}-[(1~{R},2~{R})-1-(iminomethyl)-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropyl]-3-thiophen-2-yl-propanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | 著者 | Hakansson, M, Logan, D.T, Korkmaz, B, Lesner, A, Wysocka, M, Gieldon, A, Gauthier, F, Jenne, D, Lauritzen, C, Pedersen, J. | | 登録日 | 2018-12-02 | | 公開日 | 2019-04-24 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structure-based design and in vivo anti-arthritic activity evaluation of a potent dipeptidyl cyclopropyl nitrile inhibitor of cathepsin C.
Biochem. Pharmacol., 164, 2019
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6I6U
 | | Circular permutant of ribosomal protein S6, adding 9aa to N terminal of P81-82, L75A mutant | | 分子名称: | 30S ribosomal protein S6,30S ribosomal protein S6 | | 著者 | Wang, H, Logan, D.T, Oliveberg, M. | | 登録日 | 2018-11-15 | | 公開日 | 2019-11-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.57 Å) | | 主引用文献 | Exposing the distinctive modular behavior of beta-strands and alpha-helices in folded proteins.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6I6W
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6I78
 | | Galectin-3C in complex with substituted polyfluoroaryl monothiogalactoside derivative 5 | | 分子名称: | (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,5,6-tetrakis(fluoranyl)-4-(methylamino)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, Galectin-3 | | 著者 | Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T. | | 登録日 | 2018-11-15 | | 公開日 | 2019-01-23 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | | 主引用文献 | Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects.
Org. Biomol. Chem., 17, 2019
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6IC6
 | | Human cathepsin-C in complex with cyclopropyl peptidyl nitrile inhibitor 1 | | 分子名称: | (2~{S})-~{N}-[(1~{R},2~{R})-1-(aminomethyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]-2-azanyl-butanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | 著者 | Hakansson, M, Logan, D.T, Korkmaz, B, Lesner, A, Wysocka, M, Gieldon, A, Gauthier, F, Jenne, D, Lauritzen, C, Pedersen, J. | | 登録日 | 2018-12-02 | | 公開日 | 2019-04-24 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.898 Å) | | 主引用文献 | Structure-based design and in vivo anti-arthritic activity evaluation of a potent dipeptidyl cyclopropyl nitrile inhibitor of cathepsin C.
Biochem. Pharmacol., 164, 2019
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