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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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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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: | 2025-01-08 | | Method: | X-RAY DIFFRACTION (1.095 Å) | | Cite: | Interplay of halogen bonding and solvation in protein-ligand binding.
Iscience, 27, 2024
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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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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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8PF9
 | | 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-[oxidanyl(phenyl)-$l^{3}-sulfanyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-oxane-3,4,5-triol, Galectin-3, MAGNESIUM ION, ... | | Authors: | Kumar, R, Mahanti, M, Nilsson, U.J, Logan, D.T. | | Deposit date: | 2023-06-15 | | Release date: | 2023-11-08 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.09 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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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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8PFF
 | | Galectin-3C in complex with a triazolesulfone 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-(phenylsulfonyl)-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-oxane-3,4,5-triol, Galectin-3, MAGNESIUM ION, ... | | Authors: | Kumar, R, Mahanti, M, Nilsson, U.J, Logan, D.T. | | Deposit date: | 2023-06-15 | | Release date: | 2023-11-08 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.08 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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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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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: | 2024-10-16 | | 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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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: | 2024-11-13 | | 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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8B9R
 | | Molecular structure of Cu(II)-bound amyloid-beta monomer implicated in inhibition of peptide self-assembly in Alzheimer's disease | | Descriptor: | Amyloid-beta A4 protein, COPPER (II) ION | | Authors: | Abelein, A, Ciofi-Baffoni, S, Morman, C, Kumar, R, Giachetti, A, Piccioli, M, Biverstal, H. | | Deposit date: | 2022-10-06 | | Release date: | 2023-02-01 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | Molecular Structure of Cu(II)-Bound Amyloid-beta Monomer Implicated in Inhibition of Peptide Self-Assembly in Alzheimer's Disease.
Jacs Au, 2, 2022
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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: | 2024-11-06 | | 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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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: | 2024-11-20 | | 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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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: | 2024-11-13 | | 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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2YVV
 | | Crystal structure of hyluranidase complexed with lactose at 2.6 A resolution reveals three specific sugar recognition sites | | Descriptor: | Hyaluronidase, phage associated, beta-D-galactopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Mishra, P, Prem Kumar, R, Singh, N, Sharma, S, Kaur, P, Perbandt, M, Betzel, C, Bhakuni, V, Singh, T.P. | | Deposit date: | 2007-04-16 | | Release date: | 2007-05-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structure of hyluranidase complexed with lactose at 2.6 A resolution reveals three specific sugar recognition sites
To be Published
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2YW0
 | | Crystal structure of hyluranidase trimer at 2.6 A resolution | | Descriptor: | Hyaluronidase, phage associated | | Authors: | Prem Kumar, R, Mishra, P, Singh, N, Perbandt, M, Kaur, P, Sharma, S, Betzel, C, Bhakuni, V, Singh, T.P. | | Deposit date: | 2007-04-18 | | Release date: | 2007-05-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Polysaccharide binding sites in hyaluronate lyase--crystal structures of native phage-encoded hyaluronate lyase and its complexes with ascorbic acid and lactose
Febs J., 276, 2009
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2YX2
 | | Crystal structure of cloned trimeric hyluranidase from streptococcus pyogenes at 2.8 A resolution | | Descriptor: | Hyaluronidase, phage associated | | Authors: | Mishra, P, Prem Kumar, R, Bhakuni, V, Singh, N, Sharma, S, Kaur, P, Perbandt, M, Betzel, C, Singh, T.P. | | Deposit date: | 2007-04-23 | | Release date: | 2007-05-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structure of cloned trimeric hyluranidase from streptococcus pyogenes at 2.8 A resolution
To be Published
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3EKN
 | | Insulin receptor kinase complexed with an inhibitor | | Descriptor: | 2-fluoro-6-{[2-({2-methoxy-4-[4-(1-methylethyl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide, Insulin receptor | | Authors: | Chamberlain, S, Atkins, C, Deanda, F, Dumble, M, Gerding, R, Groy, A, Korenchuk, S, Kumar, R, Lei, H, Mook, R, Moorthy, G, Redman, A, Rowland, J, Shewchuk, L. | | Deposit date: | 2008-09-19 | | Release date: | 2008-12-30 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Optimization of 4,6-bis-anilino-1H-pyrrolo[2,3-d]pyrimidine IGF-1R tyrosine kinase inhibitors towards JNK selectivity.
Bioorg.Med.Chem.Lett., 19, 2009
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