5OAX
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![BU of 5oax by Molmil](/molmil-images/mine/5oax) | Galectin-3c in complex with thiogalactoside derivate | Descriptor: | 5,6-bis(fluoranyl)-3-[[(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)-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]chromen-2-one, Galectin-3 | Authors: | Nilsson, U.J, Peterson, K, Hakansson, M, Logan, D.T. | Deposit date: | 2017-06-25 | Release date: | 2018-05-02 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Systematic Tuning of Fluoro-galectin-3 Interactions Provides Thiodigalactoside Derivatives with Single-Digit nM Affinity and High Selectivity. J. Med. Chem., 61, 2018
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7EXQ
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![BU of 7exq by Molmil](/molmil-images/mine/7exq) | Crystal structure of alkaline alpha-galactosidase D383A mutant from Arabidopsis thaliana complexed with product-galactose and sucrose. | Descriptor: | Probable galactinol--sucrose galactosyltransferase 6, beta-D-fructofuranose-(2-1)-alpha-D-glucopyranose, beta-D-galactopyranose | Authors: | Chuankhayan, P, Guan, H.H, Lin, C.C, Chen, N.C, Huang, Y.C, Yoshimura, M, Nakagawa, A, Lee, R.H, Chen, C.J. | Deposit date: | 2021-05-28 | Release date: | 2022-11-30 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural insight into the hydrolase and synthase activities of an alkaline alpha-galactosidase from Arabidopsis from complexes with substrate/product. Acta Crystallogr D Struct Biol, 79, 2023
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7FC7
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7F96
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![BU of 7f96 by Molmil](/molmil-images/mine/7f96) | Plasmodium falciparum Prolyl-tRNA Synthetase (PfPRS) in Complex with L-proline and compound L95 | Descriptor: | PROLINE, Proline--tRNA ligase, ~{N}-[4-[(3~{S})-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-6-methyl-pyridin-2-yl]-2-phenyl-ethanamide | Authors: | Mishra, S, Malhotra, N, Yogavel, M, Sharma, A. | Deposit date: | 2021-07-04 | Release date: | 2023-01-04 | Last modified: | 2024-07-31 | Method: | X-RAY DIFFRACTION (2.577 Å) | Cite: | ATP mimetics targeting prolyl-tRNA synthetases as a new avenue for antimalarial drug development Iscience, 27, 2024
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7JM7
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![BU of 7jm7 by Molmil](/molmil-images/mine/7jm7) | Structure of human CLC-7/OSTM1 complex | Descriptor: | (2R)-3-{[(R)-hydroxy{[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dinonanoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Schrecker, M, Hite, R. | Deposit date: | 2020-07-31 | Release date: | 2020-09-02 | Method: | ELECTRON MICROSCOPY (2.82 Å) | Cite: | Cryo-EM structure of the lysosomal chloride-proton exchanger CLC-7 in complex with OSTM1. Elife, 9, 2020
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7F97
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![BU of 7f97 by Molmil](/molmil-images/mine/7f97) | Plasmodium falciparum Prolyl-tRNA Synthetase (PfPRS) in Complex with L-proline and compound L97 | Descriptor: | 1,4-BUTANEDIOL, 4-[(3S)-3-cyclopropyl-3-(hydroxymethyl)-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide, CHLORIDE ION, ... | Authors: | Mishra, S, Malhotra, N, Yogavel, M, Sharma, A. | Deposit date: | 2021-07-04 | Release date: | 2023-01-04 | Last modified: | 2024-07-31 | Method: | X-RAY DIFFRACTION (2.394 Å) | Cite: | ATP mimetics targeting prolyl-tRNA synthetases as a new avenue for antimalarial drug development Iscience, 27, 2024
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6TA2
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![BU of 6ta2 by Molmil](/molmil-images/mine/6ta2) | Human NAMPT in complex with nicotinic acid mononucleotide and phosphate | Descriptor: | CHLORIDE ION, GLYCEROL, NICOTINATE MONONUCLEOTIDE, ... | Authors: | Houry, D, Raasakka, A, Kursula, P, Ziegler, M. | Deposit date: | 2019-10-29 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Identification of structural determinants of NAMPT activity and substrate selectivity To Be Published
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7FAK
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![BU of 7fak by Molmil](/molmil-images/mine/7fak) | Co-crystal Structure of Toxoplasma gondii Prolyl tRNA Synthetase (TgPRS) in complex with L96 and L-pro | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-[(3S)-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(5-methoxypyridin-3-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide, ACETATE ION, ... | Authors: | Malhotra, N, Mishra, S, Yogavel, M, Sharma, A. | Deposit date: | 2021-07-06 | Release date: | 2023-02-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.899 Å) | Cite: | Targeting prolyl-tRNA synthetase via a series of ATP-mimetics to accelerate drug discovery against toxoplasmosis. Plos Pathog., 19, 2023
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1UE6
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![BU of 1ue6 by Molmil](/molmil-images/mine/1ue6) | Crystal structure of the single-stranded dna-binding protein from mycobacterium tuberculosis | Descriptor: | Single-strand binding protein | Authors: | Saikrishnan, K, Jeyakanthan, J, Venkatesh, J, Acharya, N, Sekar, K, Varshney, U, Vijayan, M, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2003-05-09 | Release date: | 2004-02-10 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure of Mycobacterium tuberculosis single-stranded DNA-binding protein. Variability in quaternary structure and its implications J.MOL.BIOL., 331, 2003
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1UEM
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![BU of 1uem by Molmil](/molmil-images/mine/1uem) | Solution Structure of the First Fibronectin Type III domain of human KIAA1568 Protein | Descriptor: | KIAA1568 Protein | Authors: | Li, H, Kigawa, T, Tochio, N, Koshiba, S, Inoue, M, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | Deposit date: | 2003-05-19 | Release date: | 2003-11-19 | Last modified: | 2023-12-27 | Method: | SOLUTION NMR | Cite: | Solution Structure of the First Fibronectin Type III domain of human KIAA1568 Protein To be Published
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6T3E
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![BU of 6t3e by Molmil](/molmil-images/mine/6t3e) | Structure of Thermococcus litoralis Delta(1)-pyrroline-2-carboxylate reductase in complex with NADH and L-proline | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, DELTA1-pyrroline-2-carboxylate reductase, PROLINE | Authors: | Ferraris, D.M, Miggiano, R, Ferrario, E, Rizzi, M. | Deposit date: | 2019-10-10 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure of Thermococcus litoralis Delta1-pyrroline-2-carboxylate reductase in complex with NADH and L-proline. Acta Crystallogr D Struct Biol, 76, 2020
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6T4V
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7K4Q
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![BU of 7k4q by Molmil](/molmil-images/mine/7k4q) | Crystal structure of Kemp Eliminase HG3 in complex with the transition state analog 6-nitrobenzotriazole | Descriptor: | 6-NITROBENZOTRIAZOLE, Endo-1,4-beta-xylanase, SULFATE ION | Authors: | Padua, R.A.P, Otten, R, Bunzel, A, Nguyen, V, Pitsawong, W, Patterson, M, Sui, S, Perry, S.L, Cohen, A.E, Hilvert, D, Kern, D. | Deposit date: | 2020-09-16 | Release date: | 2020-12-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | How directed evolution reshapes the energy landscape in an enzyme to boost catalysis. Science, 370, 2020
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7K4V
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![BU of 7k4v by Molmil](/molmil-images/mine/7k4v) | Crystal structure of Kemp Eliminase HG3.17 | Descriptor: | Endo-1,4-beta-xylanase, TETRAETHYLENE GLYCOL | Authors: | Padua, R.A.P, Otten, R, Bunzel, A, Nguyen, V, Pitsawong, W, Patterson, M, Sui, S, Perry, S.L, Cohen, A.E, Hilvert, D, Kern, D. | Deposit date: | 2020-09-16 | Release date: | 2020-12-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | How directed evolution reshapes the energy landscape in an enzyme to boost catalysis. Science, 370, 2020
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7K5H
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![BU of 7k5h by Molmil](/molmil-images/mine/7k5h) | 1.90 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor KM-5-66 | Descriptor: | 4-{[3-(3-chloro-5-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione, Ferroxidase, POTASSIUM ION, ... | Authors: | Lovell, S, Battaile, K.P, Soldano, A, Punchi-Hewage, A, Meraz, K, Annor-Gyamfi, J.K, Yao, H, Bunce, R.A, Rivera, M. | Deposit date: | 2020-09-16 | Release date: | 2020-12-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Small Molecule Inhibitors of the Bacterioferritin (BfrB)-Ferredoxin (Bfd) Complex Kill Biofilm-Embedded Pseudomonas aeruginosa Cells. Acs Infect Dis., 7, 2021
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6TDH
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![BU of 6tdh by Molmil](/molmil-images/mine/6tdh) | Crystal structure of Aspergillus fumigatus Glucosamine-6-phosphate N-acetyltransferase 1 in complex with compound 1 | Descriptor: | 3-(2-chlorophenyl)-4~{H}-1,2,4-triazole, ACETYL COENZYME *A, Glucosamine 6-phosphate N-acetyltransferase | Authors: | Raimi, O.G, Stanley, M, Lockhart, D. | Deposit date: | 2019-11-08 | Release date: | 2020-04-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Targeting a critical step in fungal hexosamine biosynthesis. J.Biol.Chem., 295, 2020
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7K1J
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![BU of 7k1j by Molmil](/molmil-images/mine/7k1j) | CryoEM structure of inactivated-form DNA-PK (Complex III) | Descriptor: | DNA (5'-D(*AP*AP*GP*CP*AP*GP*TP*AP*GP*AP*GP*CP*A)-3'), DNA (5'-D(*GP*CP*AP*TP*GP*CP*TP*CP*TP*AP*CP*TP*GP*CP*TP*TP*CP*GP*AP*TP*AP*TP*CP*G)-3'), DNA-dependent protein kinase catalytic subunit, ... | Authors: | Chen, X, Gellert, M, Yang, W. | Deposit date: | 2020-09-07 | Release date: | 2021-01-06 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (3.9 Å) | Cite: | Structure of an activated DNA-PK and its implications for NHEJ. Mol.Cell, 81, 2021
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7K5E
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![BU of 7k5e by Molmil](/molmil-images/mine/7k5e) | 1.75 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor JAG-5-7 | Descriptor: | 4-{[(5-fluoro-2-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione, Ferroxidase, POTASSIUM ION, ... | Authors: | Lovell, S, Battaile, K.P, Soldano, A, Punchi-Hewage, A, Meraz, K, Annor-Gyamfi, J.K, Yao, H, Bunce, R.A, Rivera, M. | Deposit date: | 2020-09-16 | Release date: | 2020-12-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Small Molecule Inhibitors of the Bacterioferritin (BfrB)-Ferredoxin (Bfd) Complex Kill Biofilm-Embedded Pseudomonas aeruginosa Cells. Acs Infect Dis., 7, 2021
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6T9B
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![BU of 6t9b by Molmil](/molmil-images/mine/6t9b) | Crystal structrue of RSL W31A lectin mutant in complex with alpha-methylfucoside | Descriptor: | Fucose-binding lectin protein, GLYCINE, methyl alpha-L-fucopyranoside | Authors: | Houser, J, Komarek, J, Kozmon, S, Wimmerova, M. | Deposit date: | 2019-10-26 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | The CH-pi Interaction in Protein-Carbohydrate Binding: Bioinformatics and In Vitro Quantification. Chemistry, 26, 2020
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6TGI
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![BU of 6tgi by Molmil](/molmil-images/mine/6tgi) | Crystal structure of VIM-2 in complex with triazole-based inhibitor OP24 | Descriptor: | 5-(4-chloranyl-1,5-dimethyl-pyrazol-3-yl)-4-ethyl-1,2,4-triazole-3-thiol, FORMIC ACID, Vim-1, ... | Authors: | Maso, L, Spirakis, F, Santucci, M, Simon, C, Docquier, J.D, Cruciani, G, Costi, M.P, Tondi, D, Cendron, L. | Deposit date: | 2019-11-15 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Virtual screening identifies broad-spectrum beta-lactamase inhibitors with activity on clinically relevant serine- and metallo-carbapenemases. Sci Rep, 10, 2020
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6TIW
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![BU of 6tiw by Molmil](/molmil-images/mine/6tiw) | Human kinesin-5 motor domain in the GSK state bound to microtubules (Conformation 2) | Descriptor: | 6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1~{H}-quinolin-2-one, Kinesin-like protein KIF11, MAGNESIUM ION, ... | Authors: | Pena, A, Sweeney, A, Cook, A.D, Moores, C.A, Topf, M. | Deposit date: | 2019-11-22 | Release date: | 2020-03-04 | Last modified: | 2024-05-15 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | Structure of Microtubule-Trapped Human Kinesin-5 and Its Mechanism of Inhibition Revealed Using Cryoelectron Microscopy. Structure, 28, 2020
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7JLX
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![BU of 7jlx by Molmil](/molmil-images/mine/7jlx) | Structure of the activated Roq1 resistosome directly recognizing the pathogen effector XopQ (TIR domains) | Descriptor: | Disease resistance protein Roq1 | Authors: | Martin, R, Qi, T, Zhang, H, Lui, F, King, M, Toth, C, Nogales, E, Staskawicz, B.J. | Deposit date: | 2020-07-30 | Release date: | 2020-12-02 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (4.6 Å) | Cite: | Structure of the activated ROQ1 resistosome directly recognizing the pathogen effector XopQ. Science, 370, 2020
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1YM0
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![BU of 1ym0 by Molmil](/molmil-images/mine/1ym0) | Crystal Structure of Earthworm Fibrinolytic Enzyme Component B: a Novel, Glycosylated Two-chained Trypsin | Descriptor: | MAGNESIUM ION, SULFATE ION, alpha-D-mannopyranose-(1-3)-alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-3)][alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Wang, F, Wang, C, Li, M, Zhang, J.P, Gui, L.L, An, X.M, Chang, W.R. | Deposit date: | 2005-01-20 | Release date: | 2005-04-19 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Crystal structure of earthworm fibrinolytic enzyme component B: a novel, glycosylated two-chained trypsin. J.Mol.Biol., 348, 2005
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6TDF
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![BU of 6tdf by Molmil](/molmil-images/mine/6tdf) | Crystal structure of Aspergillus fumigatus Glucosamine-6-phosphate N-acetyltransferase 1 in complex with compound 3 | Descriptor: | 2-[[3,5-bis(chloranyl)-4-(4~{H}-1,2,4-triazol-3-yl)phenyl]-(2-hydroxyethyl)amino]ethanol, 6-O-phosphono-alpha-D-glucopyranose, ACETYL COENZYME *A, ... | Authors: | Raimi, O.G, Stanley, M, Lockhart, D. | Deposit date: | 2019-11-08 | Release date: | 2020-04-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Targeting a critical step in fungal hexosamine biosynthesis. J.Biol.Chem., 295, 2020
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6TF6
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![BU of 6tf6 by Molmil](/molmil-images/mine/6tf6) | Human galectin-3c in complex with a galactose derivative | Descriptor: | CHLORIDE ION, Galectin-3, ~{N}-[[(2~{S},3~{S},4~{R},5~{S},6~{R})-4-[[5,6-bis(fluoranyl)-2-oxidanylidene-chromen-3-yl]methoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]methyl]-4-fluoranyl-naphthalene-1-carboxamide | Authors: | Nilsson, U.J, Zetterberg, F, Hakansson, M, Logan, D.T. | Deposit date: | 2019-11-13 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | 3-Substituted 1-Naphthamidomethyl-C-galactosyls Interact with Two Unique Sub-sites for High-Affinity and High-Selectivity Inhibition of Galectin-3. Molecules, 24, 2019
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