5VHB
 
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6FWH
 | | Acanthamoeba IGPD in complex with R-C348 to 1.7A resolution | | Descriptor: | Imidazoleglycerol-phosphate dehydratase, MAGNESIUM ION, MANGANESE (II) ION, ... | | Authors: | Roberts, C.W, Bisson, C, Baker, P.J. | | Deposit date: | 2018-03-06 | | Release date: | 2018-07-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Structural and functional studies of histidine biosynthesis in Acanthamoeba spp. demonstrates a novel molecular arrangement and target for antimicrobials.
PLoS ONE, 13, 2018
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6D7M
 | | Crystal structure of the W184R/W231R Importin alpha mutant | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Peroxidase,Importin subunit alpha-1, ... | | Authors: | Pedersen, L.C, London, R.E, Gabel, S.A. | | Deposit date: | 2018-04-25 | | Release date: | 2019-03-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.187 Å) | | Cite: | Variations in nuclear localization strategies among pol X family enzymes.
Traffic, 2018
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8BHC
 | | K141H and S142H double mutant of hGSTA1-1 | | Descriptor: | Glutathione S-transferase A1 | | Authors: | Papageorgiou, A.C, Poudel, N. | | Deposit date: | 2022-10-31 | | Release date: | 2023-03-08 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | A Key Role in Catalysis and Enzyme Thermostability of a Conserved Helix H5 Motif of Human Glutathione Transferase A1-1.
Int J Mol Sci, 24, 2023
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9GPG
 | | Complex of ManDH5 native enzyme with Mannobiose after co crystallization with Mannopentaose at 1.7 angstroms resolution- a beta-D-Mannanase of GH5 family from Dictyoglomus thermophilium | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DUF5060 domain-containing protein, beta-D-mannopyranose, ... | | Authors: | Sivron, Y, Romano, A, Shoham, Y, Shoham, G. | | Deposit date: | 2024-09-07 | | Release date: | 2025-09-17 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Complex of ManDH5 native enzyme with Mannobiose after co crystallization with Mannopentaose at 1.7 angstroms resolution- a beta-D-Mannanase of GH5 family from Dictyoglomus thermophilium
To Be Published
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5I5Y
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6TZG
 | | ADC-7 in complex with boronic acid transition state inhibitor S17083 | | Descriptor: | Beta-lactamase, [4-(3-aminocarbonylphenyl)-1,2,3-triazol-1-yl]methyl-phosphonooxy-borinic acid | | Authors: | Fish, E.R, Powers, R.A, Wallar, B.J. | | Deposit date: | 2019-08-12 | | Release date: | 2020-06-24 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.816 Å) | | Cite: | 1,2,3-Triazolylmethaneboronate: A Structure Activity Relationship Study of a Class of beta-Lactamase Inhibitors againstAcinetobacter baumanniiCephalosporinase.
Acs Infect Dis., 6, 2020
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5JE0
 | | Crystal structure of Burkholderia glumae ToxA with bound S-adenosylhomocysteine (SAH) and 1,6-didemethyltoxoflavin | | Descriptor: | Methyl transferase, S-ADENOSYL-L-HOMOCYSTEINE, pyrimido[5,4-e][1,2,4]triazine-5,7(6H,8H)-dione | | Authors: | Fenwick, M.K, Philmus, B, Begley, T.P, Ealick, S.E. | | Deposit date: | 2016-04-17 | | Release date: | 2016-05-04 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.552 Å) | | Cite: | Burkholderia glumae ToxA Is a Dual-Specificity Methyltransferase That Catalyzes the Last Two Steps of Toxoflavin Biosynthesis.
Biochemistry, 55, 2016
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3JZL
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6FZV
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8PND
 | | The ES3 intermediate of hydroxymethylbilane synthase R167Q variant | | Descriptor: | 1,2-ETHANEDIOL, 3-[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-3-(3-hydroxy-3-oxopropyl)-5-methyl-1~{H}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{H}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{H}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{H}-pyrrol-2-yl]methyl]-1~{H}-pyrrol-3-yl]propanoic acid, GLYCEROL, ... | | Authors: | Saeter, M.C, Bustad, H.J, Laitaoja, M, Janis, J, Martinez, A, Aarsand, A.K, Kallio, J.P. | | Deposit date: | 2023-06-30 | | Release date: | 2023-11-01 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | One ring closer to a closure: the crystal structure of the ES 3 hydroxymethylbilane synthase intermediate.
Febs J., 291, 2024
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7B3E
 | | Crystal structure of myricetin covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 | | Descriptor: | 1,2-ETHANEDIOL, 3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE, CHLORIDE ION, ... | | Authors: | Costanzi, E, Demitri, N, Giabbai, B, Storici, P. | | Deposit date: | 2020-11-30 | | Release date: | 2021-01-13 | | Last modified: | 2025-10-01 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Identification of Inhibitors of SARS-CoV-2 3CL-Pro Enzymatic Activity Using a Small Molecule in Vitro Repurposing Screen.
Acs Pharmacol Transl Sci, 4, 2021
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7NE1
 | | Structure of the complex between Netrin-1 and its receptor Neogenin | | Descriptor: | 1,3,4,6-tetra-O-sulfo-beta-D-fructofuranose-(2-1)-2,3,4,6-tetra-O-sulfonato-alpha-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Robinson, R.A, Griffiths, S.C, van de Haar, L.L, Malinauskas, T, van Battum, E.Y, Zelina, P, Schwab, R.A, Karia, D, Malinauskaite, L, Brignani, S, van den Munkhof, M, Dudukcu, O, De Ruiter, A.A, Van den Heuvel, D.M.A, Bishop, B, Elegheert, J, Aricescu, A.R, Pasterkamp, R.J, Siebold, C. | | Deposit date: | 2021-02-02 | | Release date: | 2021-03-31 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Simultaneous binding of Guidance Cues NET1 and RGM blocks extracellular NEO1 signaling.
Cell, 184, 2021
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7NE0
 | | Structure of the ternary complex between Netrin-1, Repulsive-Guidance Molecule-B (RGMB) and Neogenin | | Descriptor: | 1,3,4,6-tetra-O-sulfo-beta-D-fructofuranose-(2-1)-2,3,4,6-tetra-O-sulfonato-alpha-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Robinson, R.A, Griffiths, S.C, van de Haar, L.L, Malinauskas, T, van Battum, E.Y, Zelina, P, Schwab, R.A, Karia, D, Malinauskaite, L, Brignani, S, van den Munkhof, M, Dudukcu, O, De Ruiter, A.A, Van den Heuvel, D.M.A, Bishop, B, Elegheert, J, Aricescu, A.R, Pasterkamp, R.J, Siebold, C. | | Deposit date: | 2021-02-02 | | Release date: | 2021-03-31 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | Simultaneous binding of Guidance Cues NET1 and RGM blocks extracellular NEO1 signaling.
Cell, 184, 2021
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6YJV
 | | Crystal structure of unliganded MGAT5 (alpha-1,6-mannosylglycoprotein 6-beta-N-acetylglucosaminyltransferase V) luminal domain with a Lys329-Ile345 loop truncation, in complex with UDP-2-deoxy-2-fluoroglucose and biantennary pentasaccharide M592 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]alpha-D-mannopyranose, ... | | Authors: | Wu, L, Darby, J.F, Gilio, A.K, Davies, G.J. | | Deposit date: | 2020-04-04 | | Release date: | 2020-08-05 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Substrate Engagement and Catalytic Mechanisms of N-Acetylglucosaminyltransferase V
Acs Catalysis, 2020
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7NTI
 | | Structure of TAK1 in complex with compound 22 | | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, Mitogen-activated protein kinase 7,TGF-beta-activated kinase 1 and MAP3K7-binding protein 1, ... | | Authors: | Veerman, J.J.N, Bruseker, Y.B, Damen, E, Heijne, E.H, van Bruggen, W, Hekking, K.F.W, Winkel, R, Hupp, C.D, Keefe, A.D, Liu, J, Thomson, H.A, Zhang, Y, Cuozzo, J.W, McRiner, A.J, Mulvihill, M.J, van Rijnsbergen, P, Zech, B, Renzetti, L.M, Babiss, L, Mueller, G. | | Deposit date: | 2021-03-09 | | Release date: | 2021-04-07 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Discovery of 2,4-1 H -Imidazole Carboxamides as Potent and Selective TAK1 Inhibitors.
Acs Med.Chem.Lett., 12, 2021
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6I4V
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7ZZT
 | | Ligand binding to HDAC2 | | Descriptor: | 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CALCIUM ION, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-26 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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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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9GDG
 | | Crystal structure of TRIM24 PHD-BRD in complex with N-(2-(2-(2-acetamidoethoxy)ethoxy)ethyl)-3-(N-(1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)-2,3-dihydro-1H-benzo[d]imidazol-5-yl)sulfamoyl)benzamide (PEG linker unresolved) | | Descriptor: | N-(2-(2-(2-acetamidoethoxy)ethoxy)ethyl)-3-(N-(1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)-2,3-dihydro-1H-benzo[d]imidazol-5-yl)sulfamoyl)benzamide, Transcription intermediary factor 1-alpha, ZINC ION | | Authors: | Platt, M.A, Kot, E, Conway, S.J, Koekemoer, L. | | Deposit date: | 2024-08-05 | | Release date: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.462 Å) | | Cite: | Crystal structure of TRIM24 PHD-BRD in complex with N-(2-(2-(2-acetamidoethoxy)ethoxy)ethyl)-3-(N-(1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)-2,3-dihydro-1H-benzo[d]imidazol-5-yl)sulfamoyl)benzamide (PEG linker unresolved)
To Be Published
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7V3R
 | | Crystal structure of CMET in complex with a novel inhibitor | | Descriptor: | Hepatocyte growth factor receptor, ~{N}1'-[3-fluoranyl-4-(2-phenylazanylpyrimidin-4-yl)oxy-phenyl]-~{N}1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide | | Authors: | Su, H.X, Liu, Q.F, Chen, T.T, Li, M.J, Xu, Y.C. | | Deposit date: | 2021-08-11 | | Release date: | 2022-08-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of 10H-Benzo[b]pyrido[2,3-e][1,4]oxazine AXL Inhibitors via Structure-Based Drug Design Targeting c-Met Kinase
J.Med.Chem., 66, 2023
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6T8A
 | | Thrombin in complex with diphenyl ((4-carbamimidoylphenyl)((S)-1-((R)-3-cyclohexyl 2-((phenylmethyl)sulfonamido)propanoyl)pyrrolidine-2-carboxamido)methyl)phosphonate (MI-492) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Hirudin variant-2, ... | | Authors: | Ngaha, S.A, Sandner, A, Huber, S, Heine, A, Steinmetzer, T, Pilgram, O. | | Deposit date: | 2019-10-24 | | Release date: | 2020-11-18 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Thrombin in complex with diphenyl ((4-carbamimidoylphenyl)((S)-1-((R)-3-cyclohexyl-2-((phenylmethyl)sulfonamido)propanoyl)pyrrolidine-2-carboxamido)methyl)phosphonate (MI-492)
to be published
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5JHK
 | | X-ray structure of neuropilin-1 b1 domain complexed with Arg-6 ligand. | | Descriptor: | N-(benzenecarbonyl)glycyl-L-arginine, Neuropilin-1 | | Authors: | Fotinou, C, Rana, R, Djordjevic, S, Yelland, T. | | Deposit date: | 2016-04-21 | | Release date: | 2017-05-24 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Architecture and hydration of the arginine-binding site of neuropilin-1.
FEBS J., 285, 2018
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9H0H
 | | X-RAY CRYSTAL STRUCTURE OF THE CsPYL1-OPABACTIN-HAB1 TERNARY COMPLEX | | Descriptor: | 1-[2-(3,5-dicyclopropyl-4-ethynyl-phenyl)ethanoylamino]cyclohexane-1-carboxylic acid, Abscisic acid receptor PYL1, CHLORIDE ION, ... | | Authors: | Rivera-Moreno, M, Infantes, L, Albert, A. | | Deposit date: | 2024-10-08 | | Release date: | 2025-08-20 | | Last modified: | 2025-09-10 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Structural insights into ABA receptor agonists reveal critical features to optimize and design a broad-spectrum ABA signaling activator.
Mol Plant, 18, 2025
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6I3Z
 | | Fab fragment of an antibody selective for wild-type alpha-1-antitrypsin in complex with its antigen | | Descriptor: | Alpha-1-antitrypsin, Fab 2H2 heavy chain, Fab 2H2 light chain, ... | | Authors: | Laffranchi, M, Elliston, E.L.K, Miranda, E, Perez, J, Jagger, A.M, Fra, A, Lomas, D.A, Irving, J.A. | | Deposit date: | 2018-11-08 | | Release date: | 2019-11-20 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Intrahepatic heteropolymerization of M and Z alpha-1-antitrypsin.
JCI Insight, 5, 2020
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