8V7U
 
 | | PanDDA analysis -- Crystal Structure of Zika virus NS3 Helicase in complex with Z729726784 | | Descriptor: | 1,2-ETHANEDIOL, 2-cyclopentyl-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide, DIMETHYL SULFOXIDE, ... | | Authors: | Godoy, A.S, Noske, G.D, Fairhead, M, Lithgo, R.M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Marples, P.G, Ni, X, Tomlinson, C.W.E, Wild, C, Mesquita, N.C.M.R, Oliva, G, Fearon, D, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-12-04 | | Release date: | 2023-12-20 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | PanDDA analysis -- Crystal Structure of Zika virus NS3 Helicase in complex with Z729726784
To Be Published
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7P2M
 | | E.coli GyrB24 with inhibitor LMD43 (EBL2560) | | Descriptor: | 2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-phenylmethoxy-1,3-benzothiazole-6-carboxylic acid, DNA gyrase subunit B, PHOSPHATE ION | | Authors: | Stevenson, C.E.M, Lawson, D.M, Maxwell, A.M, Henderson, S.R, Kikelj, D, Durcik, M, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P. | | Deposit date: | 2021-07-06 | | Release date: | 2022-07-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa.
J.Med.Chem., 66, 2023
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7VQM
 | | GH2 beta-galacturonate AqGalA in complex with galacturonide | | Descriptor: | CHLORIDE ION, GH2 beta-galacturonate AqGalA, beta-D-galactopyranuronic acid | | Authors: | Yang, J. | | Deposit date: | 2021-10-20 | | Release date: | 2021-11-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural and Biochemical Basis of a Marine Bacterial Glycoside Hydrolase Family 2 beta-Glycosidase with Broad Substrate Specificity
Appl.Environ.Microbiol., 88, 2022
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8UJY
 | | Crystal structure of human WD repeat-containing protein 5 in complex with 4-(3,5-dimethoxybenzyl)-9-(4-fluoro-2-methylphenyl)-7-((2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl)methyl)-3,4-dihydrobenzo[f][1,4]oxazepin-5(2H)-one (compound 8) | | Descriptor: | (9P)-4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-7-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-3,4-dihydro-1,4-benzoxazepin-5(2H)-one, WD repeat-containing protein 5 | | Authors: | Zhao, B, Amporndanai, K, Fesik, S.W. | | Deposit date: | 2023-10-11 | | Release date: | 2023-12-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Structure-Based Discovery of Potent, Orally Bioavailable Benzoxazepinone-Based WD Repeat Domain 5 Inhibitors.
J.Med.Chem., 66, 2023
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8KAP
 | | Glycoside hydrolase family 1 beta-glucosidase from Streptomyces griseus (ligand-free) | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, PENTAETHYLENE GLYCOL, ... | | Authors: | Kumakura, H, Motouchi, S, Nakai, H, Nakajima, M. | | Deposit date: | 2023-08-03 | | Release date: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Identification of beta-1,2-glucan-associated glycoside hydrolase family 1 beta-glucosidase from Streptomyces griseus
To Be Published
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7YD2
 | | SulE_P44R_S209A | | Descriptor: | 2-[(4-chloranyl-6-methoxy-pyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid, 2-[[[[(4-CHLORO-6-METHOXY-2-PYRIMIDINYL)AMINO]CARBONYL]AMINO]SULFONYL]BENZOIC ACID ETHYL ESTER, Alpha/beta fold hydrolase, ... | | Authors: | Liu, B, Ran, T, Wang, W, He, J. | | Deposit date: | 2022-07-03 | | Release date: | 2023-07-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Crystal structures of herbicide-detoxifying esterase reveal a lid loop affecting substrate binding and activity.
Nat Commun, 14, 2023
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7OWJ
 | | Odinarchaeota Adenylate kinase (OdinAK) in complex with GTP | | Descriptor: | Adenylate kinase, GUANOSINE-5'-TRIPHOSPHATE | | Authors: | Aberg-Zingmark, E, Grundstrom, C, Verma, A, Wolf-Watz, M, Sauer, U.H, Sauer-Eriksson, A.E. | | Deposit date: | 2021-06-18 | | Release date: | 2022-09-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Insights into the evolution of enzymatic specificity and catalysis: From Asgard archaea to human adenylate kinases.
Sci Adv, 8, 2022
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8KDQ
 | | De novo design protein -T03 | | Descriptor: | De novo design protein -T03 | | Authors: | Wang, S, Liu, Y. | | Deposit date: | 2023-08-09 | | Release date: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | De novo design protein -T03
To Be Published
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5TRD
 | | Structure of RbkR (Riboflavin Kinase) from Thermoplasma acidophilum determined in complex with CTP and its cognate DNA operator | | Descriptor: | CYTIDINE-5'-TRIPHOSPHATE, DNA (5'-D(*AP*TP*TP*AP*CP*TP*AP*AP*TP*TP*CP*AP*CP*GP*AP*GP*TP*AP*A)-3'), DNA (5'-D(P*TP*TP*TP*AP*CP*TP*CP*GP*TP*GP*AP*AP*TP*TP*AP*GP*TP*AP*A)-3'), ... | | Authors: | Vetting, M.W, Rodionova, I.A, Li, X, Osterman, A.L, Rodionov, D.A, Almo, S.C. | | Deposit date: | 2016-10-26 | | Release date: | 2016-11-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure of RbkR (Riboflavin Kinase) from Thermoplasma acidophilum determined in complex with CTP and its cognate DNA operator
To be published
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7MDC
 | | Full-length wildtype ClbP inhibited by hexanoyl-D-asparagine boronic acid | | Descriptor: | (2S)-2,3-dihydroxypropyl (9Z)-hexadec-9-enoate, Beta-lactamase, CHLORIDE ION, ... | | Authors: | Velilla, J.A, Volpe, M.R, Gaudet, R. | | Deposit date: | 2021-04-03 | | Release date: | 2022-09-28 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | A small molecule inhibitor prevents gut bacterial genotoxin production.
Nat.Chem.Biol., 19, 2023
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5CMX
 | | X-ray structure of the complex between human alpha thrombin and a duplex/quadruplex 31-mer DNA aptamer | | Descriptor: | D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, POTASSIUM ION, RE31, ... | | Authors: | Russo Krauss, I, Pica, A, Napolitano, V, Sica, F. | | Deposit date: | 2015-07-17 | | Release date: | 2016-01-13 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.98 Å) | | Cite: | Different duplex/quadruplex junctions determine the properties of anti-thrombin aptamers with mixed folding.
Nucleic Acids Res., 44, 2016
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7MDE
 | | Full-length S95A ClbP | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Beta-lactamase, CHLORIDE ION, ... | | Authors: | Velilla, J.A, Volpe, M.R, Gaudet, R. | | Deposit date: | 2021-04-04 | | Release date: | 2022-09-28 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural basis of colibactin activation by the ClbP peptidase.
Nat.Chem.Biol., 19, 2023
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7P2V
 | | Crystal structure of Schistosoma mansoni HDAC8 in complex with a 4-chlorophenyl-spiroindoline capped hydroxamate-based inhibitor, bound to a novel site | | Descriptor: | 5-[[(2S)-2-(4-chlorophenyl)-1'-methyl-spiro[2H-indole-3,4'-piperidine]-1-yl]methyl]-N-oxidanyl-thiophene-2-carboxamide, DI(HYDROXYETHYL)ETHER, Histone deacetylase 8, ... | | Authors: | Saccoccia, F, Gemma, S, Campiani, G, Ruberti, G. | | Deposit date: | 2021-07-06 | | Release date: | 2022-07-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Crystal structures of Schistosoma mansoni histone deacetylase 8 reveal a novel binding site for allosteric inhibitors.
J.Biol.Chem., 298, 2022
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8SBJ
 | | Co-structure Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform complexed with brain penetrant inhibitors | | Descriptor: | (2M)-7-[(3R)-3-methylmorpholin-4-yl]-5-[(3S)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-3-yl)-3H-imidazo[4,5-b]pyridine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Knapp, M.S, Elling, R.A, Tang, J. | | Deposit date: | 2023-04-03 | | Release date: | 2023-07-19 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Identification of Brain-Penetrant ATP-Competitive mTOR Inhibitors for CNS Syndromes.
J.Med.Chem., 66, 2023
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6MGL
 | | Crystal structure of the catalytic domain from GH74 enzyme PoGH74 from Paenibacillus odorifer, D60A mutant in complex with XXLG and XGXXLG xyloglucan | | Descriptor: | 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, CHLORIDE ION, GLYCEROL, ... | | Authors: | Stogios, P.J, Skarina, T, Arnal, G, Watanabe, N, Brumer, H, Savchenko, A. | | Deposit date: | 2018-09-14 | | Release date: | 2019-01-23 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural enzymology reveals the molecular basis of substrate regiospecificity and processivity of an exemplar bacterial glycoside hydrolase family 74endo-xyloglucanase.
Biochem. J., 475, 2018
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8KAQ
 | | Glycoside hydrolase family 1 beta-glucosidase (E318G mutant) from Streptomyces griseus (sophorose complex) | | Descriptor: | CHLORIDE ION, Putative beta-glucosidase, TRIETHYLENE GLYCOL, ... | | Authors: | Kumakura, H, Motouchi, S, Nakai, H, Nakajima, M. | | Deposit date: | 2023-08-03 | | Release date: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Identification of beta-1,2-glucan-associated glycoside hydrolase family 1 beta-glucosidase from Streptomyces griseus
To Be Published
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7MDF
 | | Full-length S95A ClbP bound to N-acyl-D-asparagine analog | | Descriptor: | (2S)-2,3-dihydroxypropyl (9Z)-hexadec-9-enoate, Beta-lactamase, CHLORIDE ION, ... | | Authors: | Velilla, J.A, Volpe, M.R, Gaudet, R. | | Deposit date: | 2021-04-04 | | Release date: | 2022-09-28 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural basis of colibactin activation by the ClbP peptidase.
Nat.Chem.Biol., 19, 2023
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8KCE
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8V9P
 | | Proteus vulgaris tryptophan indole-lyase complexed with (3S)-dioxindolyl-L-alanine | | Descriptor: | (2~{E})-2-[(~{Z})-[2-methyl-3-oxidanyl-5-[[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxymethyl]-1~{H}-pyridin-4-ylidene]methyl]imino-3-[(3~{S})-3-oxidanyl-2-oxidanylidene-1~{H}-indol-3-yl]propanoic acid, DIMETHYL SULFOXIDE, POTASSIUM ION, ... | | Authors: | Phillips, R.S. | | Deposit date: | 2023-12-08 | | Release date: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Proteus vulgaris tryptophan indole-lyase complexed with L-ethionine
To Be Published
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7P3U
 | | Chitin-active fungal AA11 LPMO | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Endoglucanase, putative | | Authors: | Rohr, A.K, Stoepamo, F.G, Eijsink, V.G.H. | | Deposit date: | 2021-07-08 | | Release date: | 2022-07-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Characterization of a lytic polysaccharide monooxygenase from Aspergillus fumigatus shows functional variation among family AA11 fungal LPMOs.
J.Biol.Chem., 297, 2021
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7P2N
 | | E.coli GyrB24 with inhibitor LSJ38 (EBL2684) | | Descriptor: | 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-5-oxidanyl-1,3-benzothiazole-6-carboxylic acid, DNA gyrase subunit B, PHOSPHATE ION | | Authors: | Stevenson, C.E.M, Lawson, D.M, Maxwell, A.M, Henderson, S.R, Kikelj, D, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P. | | Deposit date: | 2021-07-06 | | Release date: | 2022-07-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Exploring the 5-Substituted 2-Aminobenzothiazole-Based DNA Gyrase B Inhibitors Active against ESKAPE Pathogens.
Acs Omega, 8, 2023
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8KBE
 | | Structure of CbTad1 complexed with 1',3'-cADPR | | Descriptor: | (2R,3R,3aS,5S,6R,7S,8R,11R,13S,15aR)-2-(6-amino-9H-purin-9-yl)-3,6,7,11,13-pentahydroxyoctahydro-2H,5H,11H,13H-5,8-epoxy-11lambda~5~,13lambda~5~-furo[2,3-g][1,3,5,9,2,4]tetraoxadiphosphacyclotetradecine-11,13-dione, Thoeris anti-defense 1 | | Authors: | Xiao, Y, Feng, Y. | | Deposit date: | 2023-08-04 | | Release date: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Structure of CbTad1 complexed with 1',3'-cADPR
To Be Published
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5UD7
 | | Crystal Structure of Wild-Type Ig-like Domain | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, IODIDE ION, SULFATE ION, ... | | Authors: | Sudom, A, Min, X, Wang, Z. | | Deposit date: | 2016-12-23 | | Release date: | 2018-04-04 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.20002246 Å) | | Cite: | Molecular basis for the loss-of-function effects of the Alzheimer's disease-associated R47H variant of the immune receptor TREM2.
J. Biol. Chem., 293, 2018
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7Y94
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8KC1
 | | De novo design protein -NX5 | | Descriptor: | De novo design protein -NX5 | | Authors: | Wang, S, Liu, Y. | | Deposit date: | 2023-08-05 | | Release date: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | De novo design protein -NX5
To Be Published
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