8PFF
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![BU of 8pff by Molmil](/molmil-images/mine/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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6I75
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![BU of 6i75 by Molmil](/molmil-images/mine/6i75) | Galectin-3C in complex with substituted polyfluoroaryl monothiogalactoside derivative 2 | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,5,6-tetrakis(fluoranyl)-4-oxidanyl-phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, Galectin-3 | Authors: | Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T. | Deposit date: | 2018-11-15 | Release date: | 2019-01-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.171 Å) | Cite: | Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects. Org. Biomol. Chem., 17, 2019
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6I74
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![BU of 6i74 by Molmil](/molmil-images/mine/6i74) | Galectin-3C in complex with substituted polyfluoroaryl monothiogalactoside derivative 1 | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,4,5,6-pentakis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, Galectin-3 | Authors: | Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T. | Deposit date: | 2018-11-15 | Release date: | 2019-01-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.959 Å) | Cite: | Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects. Org. Biomol. Chem., 17, 2019
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6I76
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![BU of 6i76 by Molmil](/molmil-images/mine/6i76) | Galectin-3C in complex with substituted polyfluoroaryl monothiogalactoside derivative-3 | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[4-azido-2,3,5,6-tetrakis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol, Galectin-3 | Authors: | Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T. | Deposit date: | 2018-11-15 | Release date: | 2019-01-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects. Org. Biomol. Chem., 17, 2019
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6I77
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![BU of 6i77 by Molmil](/molmil-images/mine/6i77) | Galectin-3C in complex with substituted polyfluoroaryl monothiogalactoside derivative-4 | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[4-azanyl-2,3,5,6-tetrakis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol, Galectin-3 | Authors: | Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T. | Deposit date: | 2018-11-15 | Release date: | 2019-01-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.219 Å) | Cite: | Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects. Org. Biomol. Chem., 17, 2019
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5IQW
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![BU of 5iqw by Molmil](/molmil-images/mine/5iqw) | 1.95A resolution structure of Apo HasAp (R33A) from Pseudomonas aeruginosa | Descriptor: | ACETATE ION, CADMIUM ION, Heme acquisition protein HasAp | Authors: | Kumar, R, Lovell, S, Battaile, K.P, Yao, H, Rivera, M. | Deposit date: | 2016-03-11 | Release date: | 2016-04-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Replacing Arginine 33 for Alanine in the Hemophore HasA from Pseudomonas aeruginosa Causes Closure of the H32 Loop in the Apo-Protein. Biochemistry, 55, 2016
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5IQX
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![BU of 5iqx by Molmil](/molmil-images/mine/5iqx) | 1.05A resolution structure of Holo HasAp (R33A) from Pseudomonas aeruginosa | Descriptor: | D-MALATE, Heme acquisition protein HasAp, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Kumar, R, Lovell, S, Battaile, K.P, Yao, H, Rivera, M. | Deposit date: | 2016-03-11 | Release date: | 2016-04-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Replacing Arginine 33 for Alanine in the Hemophore HasA from Pseudomonas aeruginosa Causes Closure of the H32 Loop in the Apo-Protein. Biochemistry, 55, 2016
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4JES
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![BU of 4jes by Molmil](/molmil-images/mine/4jes) | 1.6A resolution Apo structure of the hemophore HasA from Yersinia pestis (Hexagonal Form) | Descriptor: | HEXAETHYLENE GLYCOL, Hemophore HasA, MALONATE ION, ... | Authors: | Kumar, R, Lovell, S, Battaile, K.P, Rivera, M. | Deposit date: | 2013-02-27 | Release date: | 2013-04-24 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | The Hemophore HasA from Yersinia pestis (HasAyp) Coordinates Hemin with a Single Residue, Tyr75, and with Minimal Conformational Change. Biochemistry, 52, 2013
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4JET
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![BU of 4jet by Molmil](/molmil-images/mine/4jet) | 2.2A resolution structure of Holo hemophore HasA from Yersinia pestis | Descriptor: | CHLORIDE ION, Hemophore HasA, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Kumar, R, Lovell, S, Battaile, K.P, Rivera, M. | Deposit date: | 2013-02-27 | Release date: | 2013-04-24 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The Hemophore HasA from Yersinia pestis (HasAyp) Coordinates Hemin with a Single Residue, Tyr75, and with Minimal Conformational Change. Biochemistry, 52, 2013
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4JER
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![BU of 4jer by Molmil](/molmil-images/mine/4jer) | 1.1A resolution Apo structure of the hemophore HasA from Yersinia pestis (Tetragonal Form) | Descriptor: | Hemophore HasA, SODIUM ION | Authors: | Kumar, R, Lovell, S, Battaile, K.P, Rivera, M. | Deposit date: | 2013-02-27 | Release date: | 2013-04-24 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | The Hemophore HasA from Yersinia pestis (HasAyp) Coordinates Hemin with a Single Residue, Tyr75, and with Minimal Conformational Change. Biochemistry, 52, 2013
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7EVA
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![BU of 7eva by Molmil](/molmil-images/mine/7eva) | |
1SYT
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![BU of 1syt by Molmil](/molmil-images/mine/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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5UV1
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![BU of 5uv1 by Molmil](/molmil-images/mine/5uv1) | Crystal Structure of (+)-Limonene Synthase Complexed with 2-Fluorogeranyl Diphosphate | Descriptor: | (+)-limonene synthase, (2Z)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate, MANGANESE (II) ION | Authors: | Prem Kumar, R, Malik, K, Oprian, D.D. | Deposit date: | 2017-02-17 | Release date: | 2017-03-22 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural Characterization of Early Michaelis Complexes in the Reaction Catalyzed by (+)-Limonene Synthase from Citrus sinensis Using Fluorinated Substrate Analogues. Biochemistry, 56, 2017
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5UV2
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![BU of 5uv2 by Molmil](/molmil-images/mine/5uv2) | Crystal Structure of (+)-Limonene Synthase Complexed with 2-Fluoroneryl Diphosphate | Descriptor: | (+)-limonene synthase, (2E)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate, MANGANESE (II) ION | Authors: | Prem Kumar, R, Malik, K, Oprian, D.D. | Deposit date: | 2017-02-17 | Release date: | 2017-03-22 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural Characterization of Early Michaelis Complexes in the Reaction Catalyzed by (+)-Limonene Synthase from Citrus sinensis Using Fluorinated Substrate Analogues. Biochemistry, 56, 2017
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3EKK
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![BU of 3ekk by Molmil](/molmil-images/mine/3ekk) | Insulin receptor kinase complexed with an inhibitor | Descriptor: | 2-[(2-{[1-(N,N-dimethylglycyl)-5-methoxy-1H-indol-6-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-fluoro-N-methylbenzamide, 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, Sabbatini, P, Shewchuk, L. | Deposit date: | 2008-09-19 | Release date: | 2008-12-23 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of 4,6-bis-anilino-1H-pyrrolo[2,3-d]pyrimidines: Potent inhibitors of the IGF-1R receptor tyrosine kinase. Bioorg.Med.Chem.Lett., 19, 2009
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3ELJ
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![BU of 3elj by Molmil](/molmil-images/mine/3elj) | Jnk1 complexed with a bis-anilino-pyrrolopyrimidine inhibitor. | Descriptor: | 2-fluoro-6-{[2-({2-methoxy-4-[(methylsulfonyl)methyl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide, Mitogen-activated protein kinase 8 | 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, Vicentini, G, Mosley, J. | Deposit date: | 2008-09-22 | Release date: | 2008-12-30 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.8 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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3ETA
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![BU of 3eta by Molmil](/molmil-images/mine/3eta) | Kinase domain of insulin receptor complexed with a pyrrolo pyridine inhibitor | Descriptor: | 1-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)-3-(2-phenoxyphenyl)urea, insulin receptor, kinase domain | Authors: | Patnaik, S, Stevens, K, Gerding, R, Deanda, F, Shotwell, B, Tang, J, Hamajima, T, Nakamura, H, Leesnitzer, A, Hassell, A, Shewchuk, L, Kumar, R, Lei, H, Chamberlain, S. | Deposit date: | 2008-10-07 | Release date: | 2009-05-26 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of 3,5-disubstituted-1H-pyrrolo[2,3-b]pyridines as potent inhibitors of the insulin-like growth factor-1 receptor (IGF-1R) tyrosine kinase. Bioorg.Med.Chem.Lett., 19, 2009
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3EKA
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![BU of 3eka by Molmil](/molmil-images/mine/3eka) | Crystal structure of the complex of hyaluranidase trimer with ascorbic acid at 3.1 A resolution reveals the locations of three binding sites | Descriptor: | ASCORBIC ACID, Hyaluronidase, phage associated | Authors: | Mishra, P, Ethayathulla, A.S, Prem Kumar, R, Singh, N, Sharma, S, Kaur, P, Bhakuni, V, Singh, T.P. | Deposit date: | 2008-09-19 | Release date: | 2009-09-29 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (3.1 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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3KJZ
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![BU of 3kjz by Molmil](/molmil-images/mine/3kjz) | Crystal structure of native peptidyl-tRNA hydrolase from Mycobacterium smegmatis | Descriptor: | Peptidyl-tRNA hydrolase | Authors: | Kumar, A, Singh, N, Yadav, R, Prem Kumar, R, Sharma, S, Arora, A, Singh, T.P. | Deposit date: | 2009-11-04 | Release date: | 2010-08-18 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structure of peptidyl-tRNA hydrolase from mycobacterium smegmatis reveals novel features related to enzyme dynamics. Int J Biochem Mol Biol, 3, 2012
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1SV9
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![BU of 1sv9 by Molmil](/molmil-images/mine/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
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![BU of 1sqy by Molmil](/molmil-images/mine/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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1SV3
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![BU of 1sv3 by Molmil](/molmil-images/mine/1sv3) | Structure of the complex formed between Phospholipase A2 and 4-methoxybenzoic acid at 1.3A resolution. | Descriptor: | 4-METHOXYBENZOIC ACID, Phospholipase A2, SULFATE ION | Authors: | Singh, N, Prahathees, E, Jabeen, T, Pal, A, Ethayathulla, A.S, Prem kumar, R, Sharma, S, Singh, T.P. | Deposit date: | 2004-03-27 | Release date: | 2004-04-13 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Crystal structures of the complexes of a group IIA phospholipase A2 with two natural anti-inflammatory agents, anisic acid, and atropine reveal a similar mode of binding Proteins, 64, 2006
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6H7T
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![BU of 6h7t by Molmil](/molmil-images/mine/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
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![BU of 4tof by Molmil](/molmil-images/mine/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
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![BU of 4tob by Molmil](/molmil-images/mine/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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