7CXA
 
 | | Structure of human Galectin-3 CRD in complex with TD-139 belonging to P31 space group. | | Descriptor: | 3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-beta-D-galactopyranoside, CHLORIDE ION, Galectin-3 | | Authors: | Kumar, A. | | Deposit date: | 2020-09-01 | | Release date: | 2021-09-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Molecular mechanism of interspecies differences in the binding affinity of TD139 to Galectin-3.
Glycobiology, 31, 2021
|
|
7CXC
 | |
7CXB
 | | Structure of mouse Galectin-3 CRD in complex with TD-139 belonging to P6522 space group. | | Descriptor: | 3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-beta-D-galactopyranoside, CHLORIDE ION, Galectin-3 | | Authors: | Kumar, A. | | Deposit date: | 2020-09-01 | | Release date: | 2021-09-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Molecular mechanism of interspecies differences in the binding affinity of TD139 to Galectin-3.
Glycobiology, 31, 2021
|
|
8IU1
 | | Crystal structure of mouse Galectin-3 in complex with small molecule inhibitor | | Descriptor: | 2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-5-oxidanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-yl]oxyethanoic acid, Galectin-3, MAGNESIUM ION | | Authors: | Jinal, S, Amit, K, Ghosh, K. | | Deposit date: | 2023-03-23 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Discovery and Exploration of Monosaccharide Linked Dimers to Target Fibrosis
To Be Published
|
|
8ITX
 | | Crystal structure of human Galectin-3 in complex with small molecule inhibitor | | Descriptor: | 2-[(2S,3R,4S,5R,6R)-2-[2-[2,5-bis(chloranyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-5-oxidanyl-oxan-3-yl]oxyethanoic acid, CHLORIDE ION, Galectin-3, ... | | Authors: | Jinal, S, Ghosh, K. | | Deposit date: | 2023-03-23 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Discovery and Exploration of Monosaccharide Linked Dimers to Target Fibrosis
To Be Published
|
|
8ITZ
 | | Crystal structure of human Galectin-3 in complex with small molecule inhibitor | | Descriptor: | 2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-5-oxidanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-yl]oxyethanoic acid, CHLORIDE ION, Galectin-3, ... | | Authors: | Jinal, S, Amit, K, Ghosh, K. | | Deposit date: | 2023-03-23 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Discovery and Exploration of Monosaccharide Linked Dimers to Target Fibrosis
To Be Published
|
|
2TRX
 | | CRYSTAL STRUCTURE OF THIOREDOXIN FROM ESCHERICHIA COLI AT 1.68 ANGSTROMS RESOLUTION | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, COPPER (II) ION, THIOREDOXIN | | Authors: | Katti, S.K, Lemaster, D.M, Eklund, H. | | Deposit date: | 1990-03-19 | | Release date: | 1991-10-15 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Crystal structure of thioredoxin from Escherichia coli at 1.68 A resolution.
J.Mol.Biol., 212, 1990
|
|
8GXB
 | |
8GXC
 | |
7D9L
 | |
6UF1
 | | Pistol ribozyme transition-state analog vanadate | | Descriptor: | MANGANESE (II) ION, RNA (5'-R(*UP*CP*UP*GP*CP*UP*CP*UP*CP*(GVA)*UP*CP*CP*AP*A)-3'), RNA (50-MER) | | Authors: | Teplova, M, Falschlunger, C, Krasheninina, O, Patel, D.J, Micura, R. | | Deposit date: | 2019-09-23 | | Release date: | 2019-12-18 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Crucial Roles of Two Hydrated Mg2+Ions in Reaction Catalysis of the Pistol Ribozyme.
Angew.Chem.Int.Ed.Engl., 59, 2020
|
|
6UEY
 | | Pistol ribozyme transition-state analog vanadate | | Descriptor: | MAGNESIUM ION, RNA (5'-R(*UP*CP*UP*GP*CP*UP*CP*UP*CP*(GVA)*UP*CP*CP*AP*A)-3'), RNA (50-MER) | | Authors: | Teplova, M, Falschlunger, C, Krasheninina, O, Patel, D.J, Micura, R. | | Deposit date: | 2019-09-23 | | Release date: | 2019-12-18 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crucial Roles of Two Hydrated Mg2+Ions in Reaction Catalysis of the Pistol Ribozyme.
Angew.Chem.Int.Ed.Engl., 59, 2020
|
|
6UFJ
 | | Pistol ribozyme product crystal structure | | Descriptor: | MAGNESIUM ION, RNA (5'-R(*UP*CP*CP*AP*G)-3'), RNA (5'-R(*UP*CP*UP*GP*CP*UP*CP*UP*CP*(23G))-3'), ... | | Authors: | Teplova, M, Falschlunger, C, Krasheninina, O, Patel, D.J, Micura, R. | | Deposit date: | 2019-09-24 | | Release date: | 2019-12-18 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.645 Å) | | Cite: | Crucial Roles of Two Hydrated Mg2+Ions in Reaction Catalysis of the Pistol Ribozyme.
Angew.Chem.Int.Ed.Engl., 59, 2020
|
|
6UFK
 | | Pistol ribozyme product crystal soaked in Mn2+ | | Descriptor: | MANGANESE (II) ION, RNA (5'-R(*UP*CP*CP*AP*G)-3'), RNA (5'-R(*UP*CP*UP*GP*CP*UP*CP*UP*CP*(23G))-3'), ... | | Authors: | Teplova, M, Falschlunger, C, Krasheninina, O, Patel, D.J, Micura, R. | | Deposit date: | 2019-09-24 | | Release date: | 2019-12-18 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Crucial Roles of Two Hydrated Mg2+Ions in Reaction Catalysis of the Pistol Ribozyme.
Angew.Chem.Int.Ed.Engl., 59, 2020
|
|
6E1O
 | |
6DZ7
 | |
6E0H
 | |
4NLD
 | | Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase complex with BMS-791325 also known as (1aR,12bS)-8-cyclohexyl-n-(dimethylsulfamoyl)-11-methoxy-1a-{[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]oct-8-yl]carbonyl}-1,1a,2,12b-tetrahydrocyclopropa[d]indolo[2,1-a][2]benzazepine-5-carboxamide and 2-(4-fluorophenyl)-n-methyl-6-[(methylsulfonyl)amino]-5-(propan-2-yloxy)-1-benzofuran-3-carboxamide | | Descriptor: | (1aR,12bS)-8-cyclohexyl-N-(dimethylsulfamoyl)-11-methoxy-1a-{[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]oct-8-yl]carbonyl}-1,1a,2,12b-tetrahydrocyclopropa[d]indolo[2,1-a][2]benzazepine-5-carboxamide, 2-(4-fluorophenyl)-N-methyl-6-[(methylsulfonyl)amino]-5-(propan-2-yloxy)-1-benzofuran-3-carboxamide, RNA-directed RNA polymerase, ... | | Authors: | Sheriff, S. | | Deposit date: | 2013-11-14 | | Release date: | 2014-03-19 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Discovery and Preclinical Characterization of the Cyclopropylindolobenzazepine BMS-791325, A Potent Allosteric Inhibitor of the Hepatitis C Virus NS5B Polymerase.
J.Med.Chem., 57, 2014
|
|
2RCJ
 | | Solution structure of human Immunoglobulin M | | Descriptor: | IgA1 heavy chain, IgA1 light chain, J chain | | Authors: | Perkins, S.J, Nealis, A.S, Sutton, B.J, Feinstein, A. | | Deposit date: | 2007-09-20 | | Release date: | 2008-01-22 | | Last modified: | 2024-02-21 | | Method: | SOLUTION SCATTERING | | Cite: | Solution structure of human and mouse immunoglobulin M by synchrotron X-ray scattering and molecular graphics modelling. A possible mechanism for complement activation.
J.Mol.Biol., 221, 1991
|
|
2ROY
 | | TRANSTHYRETIN (ALSO CALLED PREALBUMIN) COMPLEX WITH 3',5'-DINITRO-N-ACETYL-L-THYRONINE | | Descriptor: | 3',5'-DINITRO-N-ACETYL-L-THYRONINE, TRANSTHYRETIN | | Authors: | Wojtczak, A, Cody, V, Luft, J.R, Pangborn, W. | | Deposit date: | 1996-10-23 | | Release date: | 1997-04-21 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structures of human transthyretin complexed with thyroxine at 2.0 A resolution and 3',5'-dinitro-N-acetyl-L-thyronine at 2.2 A resolution.
Acta Crystallogr.,Sect.D, 52, 1996
|
|
6RJ3
 | | Crystal structure of PHGDH in complex with compound 15 | | Descriptor: | 4-[(1~{R})-1-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]ethyl]benzoic acid, D-3-phosphoglycerate dehydrogenase, SULFATE ION | | Authors: | Bader, G, Wolkerstorfer, B, Zoephel, A. | | Deposit date: | 2019-04-26 | | Release date: | 2019-08-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Intracellular Trapping of the Selective Phosphoglycerate Dehydrogenase (PHGDH) InhibitorBI-4924Disrupts Serine Biosynthesis.
J.Med.Chem., 62, 2019
|
|
6RJ6
 | | Crystal structure of PHGDH in complex with BI-4924 | | Descriptor: | 2-[4-[(1~{S})-1-[[4,5-bis(chloranyl)-1,6-dimethyl-indol-2-yl]carbonylamino]-2-oxidanyl-ethyl]phenyl]sulfonylethanoic acid, D-3-phosphoglycerate dehydrogenase | | Authors: | Bader, G, Wolkerstorfer, B, Zoephel, A. | | Deposit date: | 2019-04-26 | | Release date: | 2019-08-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.984 Å) | | Cite: | Intracellular Trapping of the Selective Phosphoglycerate Dehydrogenase (PHGDH) InhibitorBI-4924Disrupts Serine Biosynthesis.
J.Med.Chem., 62, 2019
|
|
4GMI
 | | BACE-1 in complex with HEA-type macrocyclic inhibitor, MV078571 | | Descriptor: | (4S,8E)-4-[(1R)-2-{[2-(5-tert-butyl-1,3-oxazol-2-yl)propan-2-yl]amino}-1-hydroxyethyl]-16-methyl-6-oxa-3-azabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione, ACETATE ION, Beta-secretase 1, ... | | Authors: | Lindberg, J.D, Derbyshire, D. | | Deposit date: | 2012-08-16 | | Release date: | 2013-09-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design and synthesis of novel BACE-1 inhibitors
To be Published
|
|
7SLY
 | | Vanin-1 complexed with Compound 27 | | Descriptor: | (8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(1S)-1-(pyrazin-2-yl)ethyl]amino}pyrimidin-5-yl)methanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, Pantetheinase, ... | | Authors: | Vajdos, F.F. | | Deposit date: | 2021-10-25 | | Release date: | 2022-01-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Discovery of a Series of Pyrimidine Carboxamides as Inhibitors of Vanin-1.
J.Med.Chem., 65, 2022
|
|
7SLV
 | | Vanin-1 complexed with Compound 3 | | Descriptor: | (8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(pyrazin-2-yl)methyl]amino}pyrimidin-5-yl)methanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, Pantetheinase, ... | | Authors: | Vajdos, F.F. | | Deposit date: | 2021-10-25 | | Release date: | 2022-01-12 | | Last modified: | 2022-01-26 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Discovery of a Series of Pyrimidine Carboxamides as Inhibitors of Vanin-1.
J.Med.Chem., 65, 2022
|
|
