3TB0
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3TAY
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7RGX
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7RGY
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7RH0
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7RGZ
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7RH1
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7RH3
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7RH4
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6W4Z
| Galectin-8N terminal domain in complex with Methyl 3-O-[3-O-benzyloxy]-malonyl-beta-D-galactopyranoside | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Galectin-8, ... | Authors: | Patel, B, Kishor, C, Blanchard, H. | Deposit date: | 2020-03-12 | Release date: | 2020-09-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Rational Design and Synthesis of Methyl-beta-d-galactomalonyl Phenyl Esters as Potent Galectin-8 N Antagonists. J.Med.Chem., 63, 2020
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6Q0Q
| Crystal structure of Human galectin-3 CRD in complex with Methyl 3-O-(1-{3-O-[1-(b-D-galactopyranosyl)-1,2,3-triazol-4-yl]-methyl-b-D-galactopyranosyl}-1,2,3-triazol-4-yl)-methyl-b-D-galactopyranoside | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]-1,2,3-triazol-1-yl]-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]-1,2,3-triazol-1-yl]oxane-3,4,5-triol, CHLORIDE ION, Galectin-3 | Authors: | Kishor, C, Blanchard, H. | Deposit date: | 2019-08-02 | Release date: | 2020-04-29 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.98601174 Å) | Cite: | Linear triazole-linked pseudo oligogalactosides as scaffolds for galectin inhibitor development. Chem.Biol.Drug Des., 96, 2020
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6Q17
| Crystal structure of Human galectin-3 CRD in complex with Methyl 3-O-[1-(b-D-galactopyranosyl)-1,2,3-triazol-4-yl]-methyl-b-D-galactopyranoside | Descriptor: | CHLORIDE ION, Galectin-3, methyl 3-O-[(1-beta-D-galactopyranosyl-1H-1,2,3-triazol-4-yl)methyl]-beta-D-galactopyranoside | Authors: | Kishor, C, Blanchard, H. | Deposit date: | 2019-08-02 | Release date: | 2020-04-29 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Linear triazole-linked pseudo oligogalactosides as scaffolds for galectin inhibitor development. Chem.Biol.Drug Des., 96, 2020
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7NAE
| Crystal structure of Escherichia coli dihydrofolate reductase in complex with TRIMETHOPRIM | Descriptor: | Dihydrofolate reductase, SULFATE ION, TRIMETHOPRIM | Authors: | Estrada, A, Wright, D, Krucinska, J, Erlandsen, H. | Deposit date: | 2021-06-21 | Release date: | 2022-06-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structure-guided functional studies of plasmid-encoded dihydrofolate reductases reveal a common mechanism of trimethoprim resistance in Gram-negative pathogens. Commun Biol, 5, 2022
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8C9O
| Crystal structure of SARS-CoV-2 Mpro-S144A mutant in complex with 13b-K | Descriptor: | 3C-like proteinase nsp5, ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | Authors: | Ibrahim, M, El Kilani, H, Hilgenfeld, R. | Deposit date: | 2023-01-23 | Release date: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Crystal structure of SARS-CoV-2 Mpro_S144A mutant in complex with 13b-K To Be Published
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8C9L
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7QUB
| EV-A71-3Cpro in complex with inhibitor MG78 | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, Protease 3C, SODIUM ION | Authors: | El Kilani, H, Hilgenfeld, R. | Deposit date: | 2022-01-17 | Release date: | 2022-04-27 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | From Repurposing to Redesign: Optimization of Boceprevir to Highly Potent Inhibitors of the SARS-CoV-2 Main Protease. Molecules, 27, 2022
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7QL8
| SARS-COV2 Main Protease in complex with inhibitor MG78 | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, CHLORIDE ION, ... | Authors: | El Kilani, H, Hilgenfeld, R. | Deposit date: | 2021-12-19 | Release date: | 2022-04-27 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.807 Å) | Cite: | From Repurposing to Redesign: Optimization of Boceprevir to Highly Potent Inhibitors of the SARS-CoV-2 Main Protease. Molecules, 27, 2022
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7PV2
| GA1 bacteriophage portal protein | Descriptor: | Head-tail connector (Portal protein) | Authors: | Javed, A, Villanueva, H, Orlova, E.V, Savva, R. | Deposit date: | 2021-10-01 | Release date: | 2022-10-12 | Last modified: | 2023-10-25 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Cryo-EM Structures of Two Bacteriophage Portal Proteins Provide Insights for Antimicrobial Phage Engineering. Viruses, 13, 2021
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7PV4
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7R6G
| Crystal structure of DfrA5 dihydrofolate reductase in complex with TRIMETHOPRIM and NADPH | Descriptor: | Dihydrofolate reductase type 5, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SULFATE ION, ... | Authors: | Estrada, A, Wright, D, Krucinska, J, Erlandsen, H. | Deposit date: | 2021-06-22 | Release date: | 2022-06-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Structure-guided functional studies of plasmid-encoded dihydrofolate reductases reveal a common mechanism of trimethoprim resistance in Gram-negative pathogens. Commun Biol, 5, 2022
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7RDO
| Crystal structure of human galectin-3 CRD in complex with diselenodigalactoside | Descriptor: | (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]diselanyl}oxane-3,4,5-triol (non-preferred name), CHLORIDE ION, Galectin-3, ... | Authors: | Kishor, C, Go, R.M, Blanchard, H. | Deposit date: | 2021-07-10 | Release date: | 2022-07-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Investigation of the Molecular Details of the Interactions of Selenoglycosides and Human Galectin-3. Int J Mol Sci, 23, 2022
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7RDP
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6WAB
| Crystal structure of human galectin-4 C-terminal carbohydrate recognition domain in complex with galactose derivative | Descriptor: | 2,6-anhydro-1,4-dideoxy-1-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-4-(4-phenyl-1H-1,2,3-triazol-1-yl)-D-glycero-L-manno-heptitol, GLYCEROL, Galectin-4 | Authors: | Go, R.M, Kishor, C, Blanchard, H. | Deposit date: | 2020-03-25 | Release date: | 2021-04-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Crystal structure of human galectin-4 C-terminal carbohydrate recognition domain in complex with galactose derivative To Be Published
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4YLZ
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4YM2
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