8PBF
| Galectin-3C in complex with a triazolesulfane derivative | Descriptor: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-(4-phenylsulfanyl-1,2,3-triazol-1-yl)oxan-2-yl]sulfanyl-oxane-3,4,5-triol, Galectin-3, THIOCYANATE ION | Authors: | Kumar, R, Mahanti, M. | Deposit date: | 2023-06-09 | Release date: | 2023-11-08 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.14 Å) | Cite: | Ligand Sulfur Oxidation State Progressively Alters Galectin-3-Ligand Complex Conformations To Induce Affinity-Influencing Hydrogen Bonds. J.Med.Chem., 66, 2023
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6RZI
| Galectin-3C in complex with trifluoroaryltriazole monothiogalactoside derivative:1(Hydrogen) | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-phenylsulfanyl-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 (1.095 Å) | Cite: | Thermodynamic studies of halogen-bond interactions in galectin-3 to be published
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6RZM
| Galectin-3C in complex with trifluoroaryltriazole monothiogalactoside derivative:5(Iodine) | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(3-iodanylphenyl)sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | 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 (1.345 Å) | Cite: | Thermodynamic studies of halogen-bond interactions in galectin-3 to be published
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6RZJ
| Galectin-3C in complex with trifluoroaryltriazole monothiogalactoside derivative:2(Fluorine) | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3-fluorophenyl)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 (1.097 Å) | Cite: | Thermodynamic studies of halogen-bond interactions in galectin-3 to be published
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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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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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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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4O6Q
| 0.95A resolution structure of the hemophore HasA from Pseudomonas aeruginosa (Y75A mutant) | Descriptor: | FORMIC ACID, HasAp, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Lovell, S, Kumar, R, Battaile, K.P, Matsumura, H, Yao, H, Rodriguez, J.C, Moenne-Loccoz, P, Rivera, M. | Deposit date: | 2013-12-23 | Release date: | 2014-03-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (0.95 Å) | Cite: | Replacing the Axial Ligand Tyrosine 75 or Its Hydrogen Bond Partner Histidine 83 Minimally Affects Hemin Acquisition by the Hemophore HasAp from Pseudomonas aeruginosa. Biochemistry, 53, 2014
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4O6S
| 1.32A resolution structure of the hemophore HasA from Pseudomonas aeruginosa (H83A mutant, Zinc Bound) | Descriptor: | 1,2-ETHANEDIOL, HasAp, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Lovell, S, Kumar, R, Battaile, K.P, Matsumura, H, Yao, H, Rodriguez, J.C, Moenne-Loccoz, P, Rivera, M. | Deposit date: | 2013-12-23 | Release date: | 2014-03-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | Replacing the Axial Ligand Tyrosine 75 or Its Hydrogen Bond Partner Histidine 83 Minimally Affects Hemin Acquisition by the Hemophore HasAp from Pseudomonas aeruginosa. Biochemistry, 53, 2014
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4O6T
| 1.25A resolution structure of the hemophore HasA from Pseudomonas aeruginosa (H83A mutant, pH 5.4) | Descriptor: | 1,2-ETHANEDIOL, HasAp, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Lovell, S, Kumar, R, Battaile, K.P, Matsumura, H, Yao, H, Rodriguez, J.C, Moenne-Loccoz, P, Rivera, M. | Deposit date: | 2013-12-23 | Release date: | 2014-03-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Replacing the Axial Ligand Tyrosine 75 or Its Hydrogen Bond Partner Histidine 83 Minimally Affects Hemin Acquisition by the Hemophore HasAp from Pseudomonas aeruginosa. Biochemistry, 53, 2014
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4O6U
| 0.89A resolution structure of the hemophore HasA from Pseudomonas aeruginosa (H83A mutant) | Descriptor: | 1,2-ETHANEDIOL, HasAp, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Lovell, S, Kumar, R, Battaile, K.P, Matsumura, H, Yao, H, Rodriguez, J.C, Moenne-Loccoz, P, Rivera, M. | Deposit date: | 2013-12-23 | Release date: | 2014-03-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (0.89 Å) | Cite: | Replacing the Axial Ligand Tyrosine 75 or Its Hydrogen Bond Partner Histidine 83 Minimally Affects Hemin Acquisition by the Hemophore HasAp from Pseudomonas aeruginosa. Biochemistry, 53, 2014
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1SV9
| Crystal structure of the complex formed between groupII phospholipase A2 and anti-inflammatory agent 2-[(2,6-Dichlorophenyl)amino] benzeneacetic acid at 2.7A resolution | Descriptor: | 2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID, Phospholipase A2 | Authors: | Senthil kumar, R, Singh, N, Ethayathulla, A.S, Prem kumar, R, Sharma, S, Singh, T.P. | Deposit date: | 2004-03-29 | Release date: | 2004-04-20 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.71 Å) | Cite: | Crystal structure of the complex formed between group II phospholipase A2 and anti-inflammatory agent 2-[(2,6-Dichlorophenyl)amino] benzeneacetic acid at 2.7A resolution To be Published
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1SQY
| Structure of human diferric lactoferrin at 2.5A resolution using crystals grown at pH 6.5 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CARBONATE ION, FE (III) ION, ... | Authors: | Vikram, P, Prem Kumar, R, Singh, N, Kumar, J, Ethayathulla, A.S, Sharma, S, Kaur, P, Singh, T.P. | Deposit date: | 2004-03-22 | Release date: | 2004-04-13 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure of human diferric lactoferrin at 2.5A resolution using crystals grown at pH 6.5. To be Published
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1SYT
| Crystal structure of signalling protein from goat SPG-40 in the presense of N,N',N''-triacetyl-chitotriose at 2.6A resolution | Descriptor: | BP40, alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Kumar, J, Prem Kumar, R, Srivastava, D.B, Sharma, S, Singh, T.P. | Deposit date: | 2004-04-02 | Release date: | 2004-04-20 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal structure of signalling protein from goat SPG-40 in the presense of N,N',N''-triacetyl-chitotriose at 2.6A resolution to be published
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1SQ0
| Crystal Structure of the Complex of the Wild-type Von Willebrand Factor A1 domain and Glycoprotein Ib alpha at 2.6 Angstrom Resolution | Descriptor: | Platelet glycoprotein Ib alpha chain (Glycoprotein Ibalpha) (GP-Ib alpha) (GPIbA) (GPIb-alpha) (CD42B-alpha) (CD42B) [Contains: Glycocalicin], Von Willebrand factor (vWF) [Contains: Von Willebrand antigen II] | Authors: | Dumas, J.J, Kumar, R, McDonagh, T, Sullivan, F, Stahl, M.L, Somers, W.S, Mosyak, L. | Deposit date: | 2004-03-17 | Release date: | 2004-04-13 | Last modified: | 2021-10-27 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal structure of the wild-type von Willebrand factor A1-glycoprotein Ibalpha complex reveals conformation differences with a complex bearing von Willebrand disease mutations J.Biol.Chem., 279, 2004
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6H7T
| Native structure of Trichoderma reesei Carbohydrate-Active Enzymes Family AA12 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Turbe-Doan, A, Record, E, Lombard, V, Kumar, R, Henrissat, B, Levasseur, A, Garron, M.L. | Deposit date: | 2018-07-31 | Release date: | 2019-08-14 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The functional and structural characterization of Trichoderma reesei dehydrogenase belonging to the PQQ dependent family of Carbohydrate-Active Enzymes Family AA12. Appl.Environ.Microbiol., 2019
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4TOF
| 1.65A resolution structure of BfrB (C89S, K96C) crystal form 1 from Pseudomonas aeruginosa | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Bacterioferritin, POTASSIUM ION, ... | Authors: | Lovell, S, Battaile, K.P, Yao, H, Kumar, R, Eshelman, K, Rivera, M. | Deposit date: | 2014-06-05 | Release date: | 2015-02-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Concerted motions networking pores and distant ferroxidase centers enable bacterioferritin function and iron traffic. Biochemistry, 54, 2015
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4TOB
| 1.95A resolution structure of BfrB (Q151L) from Pseudomonas aeruginosa | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Bacterioferritin, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Lovell, S, Battaile, K.P, Yao, H, Kumar, R, Eshelman, K, Rivera, M. | Deposit date: | 2014-06-05 | Release date: | 2015-02-11 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Concerted motions networking pores and distant ferroxidase centers enable bacterioferritin function and iron traffic. Biochemistry, 54, 2015
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4TOE
| 2.20A resolution structure of Iron Bound BfrB (D34F) from Pseudomonas aeruginosa | Descriptor: | Bacterioferritin, FE (II) ION, POTASSIUM ION, ... | Authors: | Lovell, S, Battaile, K.P, Yao, H, Kumar, R, Eshelman, K, Rivera, M. | Deposit date: | 2014-06-05 | Release date: | 2015-02-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Concerted motions networking pores and distant ferroxidase centers enable bacterioferritin function and iron traffic. Biochemistry, 54, 2015
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4TO9
| 2.0A resolution structure of BfrB (N148L) from Pseudomonas aeruginosa | Descriptor: | Bacterioferritin, POTASSIUM ION, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Lovell, S, Battaile, K.P, Yao, H, Kumar, R, Eshelman, K, Rivera, M. | Deposit date: | 2014-06-05 | Release date: | 2015-02-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Concerted motions networking pores and distant ferroxidase centers enable bacterioferritin function and iron traffic. Biochemistry, 54, 2015
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4TOH
| 1.80A resolution structure of Iron Bound BfrB (C89S, K96C) from Pseudomonas aeruginosa | Descriptor: | Bacterioferritin, FE (II) ION, POTASSIUM ION, ... | Authors: | Lovell, S, Battaile, K.P, Yao, H, Kumar, R, Eshelman, K, Rivera, M. | Deposit date: | 2014-06-05 | Release date: | 2015-02-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Concerted motions networking pores and distant ferroxidase centers enable bacterioferritin function and iron traffic. Biochemistry, 54, 2015
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