6RZG
 
 | | Galectin-3C in complex with meta-fluoroaryltriazole galactopyranosyl 1-thio-D-glucopyranoside derivative | | Descriptor: | (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 | | Authors: | Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T. | | Deposit date: | 2019-06-13 | | Release date: | 2020-07-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.015 Å) | | Cite: | 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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6RZF
 | | Galectin-3C in complex with ortho-fluoroaryltriazole galactopyranosyl 1-thio-D-glucopyranoside derivative | | Descriptor: | (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(2-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol, Galectin-3 | | Authors: | Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T. | | Deposit date: | 2019-06-13 | | Release date: | 2020-07-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.016 Å) | | Cite: | 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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6RZK
 | | Galectin-3C in complex with trifluoroaryltriazole monothiogalactoside derivative:3(Chlorine) | | Descriptor: | (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 | | Authors: | Kumar, R, Verteramo, M.L, Nilsson, U.J, Logan, D.T. | | Deposit date: | 2019-06-13 | | Release date: | 2020-07-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.046 Å) | | Cite: | 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 | | Descriptor: | (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 | | Authors: | Kumar, R, Verteramo, M.L, Nilsson, U.J, Logan, D.T. | | Deposit date: | 2019-04-22 | | Release date: | 2019-08-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.299 Å) | | Cite: | 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) | | Descriptor: | (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 | | Authors: | Kumar, R, Verteramo, M.L, Nilsson, U.J, Logan, D.T. | | Deposit date: | 2019-06-13 | | Release date: | 2020-07-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.045 Å) | | Cite: | 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 | | Descriptor: | (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 | | Authors: | Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T. | | Deposit date: | 2019-06-13 | | Release date: | 2020-07-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (0.947 Å) | | Cite: | 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 | | Descriptor: | MANGANESE (II) ION, Ribonucleoside-diphosphate reductase, beta subunit 1 | | Authors: | Hasan, M, Rozman Grinberg, I, Sjoberg, B.M, Logan, D.T. | | Deposit date: | 2019-08-01 | | Release date: | 2019-08-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 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 | | Descriptor: | 1,2-ETHANEDIOL, Aspartate aminotransferase family protein, PYRIDOXAL-5'-PHOSPHATE | | Authors: | Ruggieri, F, Gustafsson, C, Kimbung, R.Y, Walse, B, Logan, D.T, Berglund, P. | | Deposit date: | 2019-08-27 | | Release date: | 2019-10-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 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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6SF4
 | | Apo form of the ribonucleotide reductase NrdB protein from Leeuwenhoekiella blandensis | | Descriptor: | Ribonucleoside-diphosphate reductase, beta subunit 1 | | Authors: | Hasan, M, Rozman Grinberg, I, Sjoberg, B.M, Logan, D.T. | | Deposit date: | 2019-07-31 | | Release date: | 2019-08-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | 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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6QLP
 | | Galectin-3C in complex with substituted polyfluoroaryl monothiogalactoside derivative 3 | | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, CHLORIDE ION, Galectin-3, ... | | Authors: | Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T. | | Deposit date: | 2019-02-01 | | Release date: | 2019-07-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.081 Å) | | Cite: | Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight into Solvation Effects and Multipolar Interactions.
Chemmedchem, 14, 2019
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6QLU
 | | Galectin-3C in complex with fluoroaryltriazole monothiogalactoside derivative-8 | | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(4-fluoranyl-3-methyl-phenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol, CHLORIDE ION, Galectin-3 | | Authors: | Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T. | | Deposit date: | 2019-02-01 | | Release date: | 2019-07-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight into Solvation Effects and Multipolar Interactions.
Chemmedchem, 14, 2019
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6RHM
 | | Room temperature data of Galectin-3C in complex with a pair of enantiomeric ligands: S enantiomer | | Descriptor: | (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 | | Authors: | Kumar, R, Verteramo, M.L, Nilsson, U.J, Logan, D.T. | | Deposit date: | 2019-04-22 | | Release date: | 2019-08-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.596 Å) | | Cite: | Are crystallographic B-factors suitable for calculating protein conformational entropy?
Phys Chem Chem Phys, 21, 2019
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6S4G
 | | Crystal structure of the omega transaminase from Chromobacterium violaceum in complex with PMP | | Descriptor: | 1,2-ETHANEDIOL, 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Ruggieri, F, Campillo Brocal, J.C, Humble, M.S, Walse, B, Logan, D.T, Berglund, P. | | Deposit date: | 2019-06-27 | | Release date: | 2019-07-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Insight into the dimer dissociation process of the Chromobacterium violaceum (S)-selective amine transaminase.
Sci Rep, 9, 2019
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6QGE
 | | Galectin-3C in complex with a pair of enantiomeric ligands: S enantiomer | | Descriptor: | (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 | | Authors: | Manzoni, F, Verteramo, M.L, Oksanen, E, Nilsson, U.J, Logan, D.T. | | Deposit date: | 2019-01-11 | | Release date: | 2019-01-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Interplay between Conformational Entropy and Solvation Entropy in Protein-Ligand Binding.
J. Am. Chem. Soc., 141, 2019
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6QGF
 | | Galectin-3C in complex with a pair of enantiomeric ligands: R enantiomer | | Descriptor: | (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 | | Authors: | Manzoni, F, Verteramo, M.L, Oksanen, E, Nilsson, U.J, Logan, D.T. | | Deposit date: | 2019-01-11 | | Release date: | 2019-01-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Interplay between Conformational Entropy and Solvation Entropy in Protein-Ligand Binding.
J. Am. Chem. Soc., 141, 2019
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6T9E
 | | Crystal structure of a bispecific DutaFab in complex with human PDGF | | Descriptor: | DutaFab mat VH chain, DutaFab mat VL chain, Platelet-derived growth factor subunit B | | Authors: | Kimbung, R, Logan, D.T, Beckmann, R, Jensen, K, Speck, J, Fenn, S, Kettenberger, H. | | Deposit date: | 2019-10-28 | | Release date: | 2020-12-16 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.989 Å) | | Cite: | DutaFabs are engineered therapeutic Fab fragments that can bind two targets simultaneously.
Nat Commun, 12, 2021
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1FOD
 | | STRUCTURE OF A MAJOR IMMUNOGENIC SITE ON FOOT-AND-MOUTH DISEASE VIRUS | | Descriptor: | FOOT AND MOUTH DISEASE VIRUS | | Authors: | Logan, D.T, Lea, S, Lewis, R, Stuart, D, Fry, E. | | Deposit date: | 1993-10-27 | | Release date: | 1994-01-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure of a major immunogenic site on foot-and-mouth disease virus.
Nature, 362, 1993
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7ZXK
 | | Human IL-27 in complex with neutralizing SRF388 FAb fragment | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Interleukin-27 subunit alpha, Interleukin-27 subunit beta, ... | | Authors: | Bloch, Y, Skladanowska, K, Strand, J, Welin, M, Logan, D, Hill, J, Savvides, S.N. | | Deposit date: | 2022-05-21 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural basis of activation and antagonism of receptor signaling mediated by interleukin-27.
Cell Rep, 41, 2022
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3KEO
 | | Crystal Structure of a Rex-family transcriptional regulatory protein from Streptococcus agalactiae complexed with NAD+ | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Thiyagarajan, S, Logan, D, von Wachenfeldt, C. | | Deposit date: | 2009-10-26 | | Release date: | 2010-11-10 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | NAD+ pool depletion as a signal for the Rex regulon involved in Streptococcus agalactiae virulence.
Plos Pathog., 17, 2021
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3KEQ
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3KET
 | | Crystal structure of a Rex-family transcriptional regulatory protein from Streptococcus agalactiae bound to a palindromic operator | | Descriptor: | DNA (5'-D(*AP*AP*TP*TP*GP*TP*GP*AP*AP*AP*T)-3'), DNA (5'-D(P*AP*TP*TP*TP*CP*AP*CP*AP*AP*TP*T)-3'), MAGNESIUM ION, ... | | Authors: | Thiyagarajan, S, Logan, D, von Wachenfeldt, C. | | Deposit date: | 2009-10-26 | | Release date: | 2010-11-10 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | NAD+ pool depletion as a signal for the Rex regulon involved in Streptococcus agalactiae virulence.
Plos Pathog., 17, 2021
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1BBT
 | | METHODS USED IN THE STRUCTURE DETERMINATION OF FOOT AND MOUTH DISEASE VIRUS | | Descriptor: | FOOT-AND-MOUTH DISEASE VIRUS (SUBUNIT VP1), FOOT-AND-MOUTH DISEASE VIRUS (SUBUNIT VP2), FOOT-AND-MOUTH DISEASE VIRUS (SUBUNIT VP3), ... | | Authors: | Acharya, K.R, Fry, E.E, Logan, D.T, Stuart, D.I. | | Deposit date: | 1992-05-18 | | Release date: | 1994-01-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Methods used in the structure determination of foot-and-mouth disease virus.
Acta Crystallogr.,Sect.A, 49, 1993
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1B76
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6FLH
 | | Monomeric Human Cu,Zn Superoxide dismutase, SOD1 7+7, apo form | | Descriptor: | GLYCEROL, SULFATE ION, Superoxide dismutase [Cu-Zn] | | Authors: | Wang, H, Yang, F, Logan, D, Oliveberg, M. | | Deposit date: | 2018-01-25 | | Release date: | 2018-11-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | The Cost of Long Catalytic Loops in Folding and Stability of the ALS-Associated Protein SOD1.
J.Am.Chem.Soc., 140, 2018
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7ZG0
 | | Murine IL-27 in complex with IL-27Ra and a non-competing Nb | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Interleukin-27 receptor subunit alpha, ... | | Authors: | Skladanowska, K, Bloch, Y, Savvides, S.N. | | Deposit date: | 2022-04-01 | | Release date: | 2022-11-02 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3.18 Å) | | Cite: | Structural basis of activation and antagonism of receptor signaling mediated by interleukin-27.
Cell Rep, 41, 2022
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