6XIY
 
 | | Crystal Structure of the Carbohydrate Recognition Domain of the Human Macrophage Galactose C-Type Lectin Bound to methyl 2-(acetylamino)-2-deoxy-1-thio-alpha-D-galactopyranose | | Descriptor: | C-type lectin domain family 10 member A, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Birrane, G, Murphy, P.V, Gabba, A, Luz, J.G. | | Deposit date: | 2020-06-22 | | Release date: | 2021-03-31 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.307 Å) | | Cite: | Crystal Structure of the Carbohydrate Recognition Domain of the Human Macrophage Galactose C-Type Lectin Bound to GalNAc and the Tumor-Associated Tn Antigen.
Biochemistry, 60, 2021
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8Q5U
 | | Endoglycosidase S2 in complex with IgG1 Fc | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Sudol, A.S.L, Tews, I, Crispin, M. | | Deposit date: | 2023-08-09 | | Release date: | 2024-04-17 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | The IgG-specific endoglycosidases EndoS and EndoS2 are distinguished by conformation and antibody recognition.
J.Biol.Chem., 300, 2024
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6X6F
 | | The structure of Pf6r from the filamentous phage Pf6 of Pseudomonas aeruginosa PA01 | | Descriptor: | NITRATE ION, Pf6r | | Authors: | Michie, K.A, Norrian, P, Duggin, I.G, McDougald, D, Rice, S.A. | | Deposit date: | 2020-05-28 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.735 Å) | | Cite: | The Repressor C Protein, Pf4r, Controls Superinfection of Pseudomonas aeruginosa PAO1 by the Pf4 Filamentous Phage and Regulates Host Gene Expression.
Viruses, 13, 2021
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4YYC
 | | Crystal structure of trimethylamine methyltransferase from Sinorhizobium meliloti in complex with unknown ligand | | Descriptor: | CHLORIDE ION, Putative trimethylamine methyltransferase, UNKNOWN LIGAND | | Authors: | Shabalin, I.G, Porebski, P.J, Gasiorowska, O.A, Handing, K.B, Niedzialkowska, E, Cymborowski, M.T, Cooper, D.R, Stead, M, Hammonds, J, Ahmed, M, Bonanno, J, Seidel, R, Almo, S.C, Minor, W, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2015-03-23 | | Release date: | 2015-04-08 | | Last modified: | 2022-04-13 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Protein purification and crystallization artifacts: The tale usually not told.
Protein Sci., 25, 2016
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8ATB
 | | Discovery of IRAK4 Inhibitor 16 | | Descriptor: | GLYCEROL, Interleukin-1 receptor-associated kinase 4, ~{N}-[6-ethoxy-2-[2-(4-methylpiperazin-1-yl)-2-oxidanylidene-ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide | | Authors: | Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wenger, A.M, Guimond, N, Thaler, T, Platzek, J, Eberspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M. | | Deposit date: | 2022-08-22 | | Release date: | 2023-11-29 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 .
J.Med.Chem., 67, 2024
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3RYS
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4Z0W
 | | Peptaibol gichigamin isolated from Tolypocladium sup_5 | | Descriptor: | PEPTAIBOL GICHIGAMIN | | Authors: | Du, L, Risinger, A.L, Mitchell, C.A, Stamps, B.W, Pan, N, King, J.B, Motley, J.L, Thomas, L.M, Yang, Z, Stevenson, B.S, Mooberry, S.L, Cichewicz, R.H. | | Deposit date: | 2015-03-26 | | Release date: | 2016-03-30 | | Last modified: | 2019-12-25 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Peptaibol gichigamin isolated from Tolypocladium sup_5
TO BE PUBLISHED
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8AI6
 | | Crystal structure of radical SAM epimerase EpeE D210A mutant from Bacillus subtilis with [4Fe-4S] clusters, S-adenosyl-L-homocysteine and persulfurated cysteine bound | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, IRON/SULFUR CLUSTER, ... | | Authors: | Polsinelli, I, Legrand, P, Fyfe, C.D, Benjdia, A, Berteau, O. | | Deposit date: | 2022-07-25 | | Release date: | 2024-01-10 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural and mechanistic basis for RiPP epimerization by a radical SAM enzyme.
Nat.Chem.Biol., 20, 2024
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8AI1
 | | Crystal structure of radical SAM epimerase EpeE from Bacillus subtilis with [4Fe-4S] clusters and S-adenosyl-L-homocysteine bound. | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, IRON/SULFUR CLUSTER, ... | | Authors: | Kubiak, X, Polsinelli, I, Chavas, L.M.G, Legrand, P, Fyfe, C.D, Benjdia, A, Berteau, O. | | Deposit date: | 2022-07-25 | | Release date: | 2024-01-10 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural and mechanistic basis for RiPP epimerization by a radical SAM enzyme.
Nat.Chem.Biol., 20, 2024
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8DQJ
 | | Crystal structure of pyrrolysyl-tRNA synthetase from Methanomethylophilus alvus engineered for acridone amino acid (AST) bound to ATP and acridone | | Descriptor: | (2~{S})-2-azanyl-3-(9-oxidanylidene-10~{H}-acridin-2-yl)propanoic acid, AA_TRNA_LIGASE_II domain-containing protein, ADENOSINE MONOPHOSPHATE, ... | | Authors: | Gottfried-Lee, I, Karplus, P.A, Mehl, R.A, Cooley, R.B. | | Deposit date: | 2022-07-19 | | Release date: | 2022-12-07 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Structures of Methanomethylophilus alvus Pyrrolysine tRNA-Synthetases Support the Need for De Novo Selections When Altering the Substrate Specificity.
Acs Chem.Biol., 17, 2022
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2WRT
 | | The 2.4 Angstrom structure of the Fasciola hepatica mu class GST, GST26 | | Descriptor: | CHLORIDE ION, GLUTATHIONE S-TRANSFERASE CLASS-MU 26 KDA ISOZYME 51 | | Authors: | Line, K, Isupov, M.N, LaCourse, E.J, Brophy, P.M, Littlechild, J.A. | | Deposit date: | 2009-09-02 | | Release date: | 2010-09-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The 2.5 Angstrom Structure of a Mu Class Gst from Fasciola Hepatica
To be Published
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8AI4
 | | Crystal structure of radical SAM epimerase EpeE C223A mutant from Bacillus subtilis with [4Fe-4S] clusters, S-adenosyl-L-homocysteine and RiPP peptide 5 bound | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Polsinelli, I, Fyfe, C.D, Legrand, P, Kubiak, X, Chavas, L.M.G, Berteau, O, Benjdia, A. | | Deposit date: | 2022-07-25 | | Release date: | 2024-01-10 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural and mechanistic basis for RiPP epimerization by a radical SAM enzyme.
Nat.Chem.Biol., 20, 2024
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5JWE
 | | Crystal structure of H-2Db in complex with the LCMV-derived GP92-101 peptide | | Descriptor: | Beta-2-microglobulin, GLYCEROL, H-2 class I histocompatibility antigen, ... | | Authors: | Buratto, J, Badia-Martinez, D, Norstrom, M, Sandalova, T, Achour, A. | | Deposit date: | 2016-05-12 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structures of H-2Db in complex with the LCMV-derived peptides GP92 and GP392 explain pleiotropic effects of glycosylation on antigen presentation and immunogenicity.
PLoS ONE, 12, 2017
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7FW0
 | | Crystal Structure of human FABP4 in complex with 3-methyl-2-(2,4,5-trichlorophenyl)sulfanylbutanoic acid | | Descriptor: | (2R)-3-methyl-2-[(2,4,5-trichlorophenyl)sulfanyl]butanoic acid, FORMIC ACID, Fatty acid-binding protein, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Richter, H, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Crystal Structure of a human FABP4 complex
To be published
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2X4Y
 | | Molecular basis of Histone H3K36me3 recognition by the PWWP domain of BRPF1. | | Descriptor: | HISTONE H3.2, PEREGRIN, SULFATE ION | | Authors: | Vezzoli, A, Bonadies, N, Allen, M.D, Freund, S.M.V, Santiveri, C.M, Kvinlaug, B, Huntly, B.J.P, Gottgens, B, Bycroft, M. | | Deposit date: | 2010-02-02 | | Release date: | 2010-04-21 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Molecular Basis of Histone H3K36Me3 Recognition by the Pwwp Domain of Brpf1.
Nat.Struct.Mol.Biol., 17, 2010
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8E3V
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5K0E
 | | Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole | | Descriptor: | 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, ... | | Authors: | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | | Deposit date: | 2016-05-17 | | Release date: | 2016-09-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structure of COMT
To Be Published
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6XDB
 | | Crystal structure of IRE1a in complex with G-6904 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-amino-N-(6-chloro-2-fluoro-3-{[(2-fluorophenyl)sulfonyl]amino}phenyl)-6-(1,3-dimethyl-1H-pyrazol-4-yl)quinazoline-8-carboxamide, Serine/threonine-protein kinase/endoribonuclease IRE1 | | Authors: | Wallweber, H.A, Weiru, W. | | Deposit date: | 2020-06-10 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Identification of BRaf-Sparing Amino-Thienopyrimidines with Potent IRE1 alpha Inhibitory Activity.
Acs Med.Chem.Lett., 11, 2020
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5CU9
 | | CANDIDA ALBICANS SUPEROXIDE DISMUTASE 5 (SOD5), APO | | Descriptor: | Cell surface Cu-only superoxide dismutase 5, SULFATE ION | | Authors: | Waninger-Saroni, J.J, Taylor, A.B, Hart, P.J, Galaleldeen, A. | | Deposit date: | 2015-07-24 | | Release date: | 2016-07-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | CANDIDA ALBICANS SUPEROXIDE DISMUTASE 5 (SOD5), APO
To Be Published
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6PKG
 | | Zebrafish N-acetylglucosamine-1-phosphodiester alpha-N-acetylglucosaminidase (NAGPA) catalytic domain auto-inhibited by pro-peptide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HEXAETHYLENE GLYCOL, IODIDE ION, ... | | Authors: | Gorelik, A, Illes, K, Nagar, B. | | Deposit date: | 2019-06-29 | | Release date: | 2020-02-19 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal Structure of the Mannose-6-Phosphate Uncovering Enzyme.
Structure, 28, 2020
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8AI3
 | | Crystal structure of radical SAM epimerase EpeE C223A mutant from Bacillus subtilis with [4Fe-4S] clusters and S-adenosyl-L-methionine bound | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, IRON/SULFUR CLUSTER, ... | | Authors: | Kubiak, X, Chavas, L.M.G, Legrand, P, Polsinelli, I, Fyfe, C.D, Benjdia, A, Berteau, O. | | Deposit date: | 2022-07-25 | | Release date: | 2024-01-10 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural and mechanistic basis for RiPP epimerization by a radical SAM enzyme.
Nat.Chem.Biol., 20, 2024
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5MPN
 | | Crystal structure of CREBBP bromodomain complexed with FA26 | | Descriptor: | 1,2-ETHANEDIOL, 1-[4-ethoxy-3-[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]ethanone, CREB-binding protein | | Authors: | Zhu, J, Caflisch, A. | | Deposit date: | 2016-12-16 | | Release date: | 2018-01-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | Binding Motifs in the CBP Bromodomain: An Analysis of 20 Crystal Structures of Complexes with Small Molecules.
ACS Med Chem Lett, 9, 2018
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8AI2
 | | Crystal structure of radical SAM epimerase EpeE from Bacillus subtilis with [4Fe-4S] clusters, S-adenosyl-L-homocysteine and RiPP peptide 5 bound | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, IRON/SULFUR CLUSTER, ... | | Authors: | Polsinelli, I, Fyfe, C.D, Legrand, P, Kubiak, X, Chavas, L.M.G, Berteau, O, Benjdia, A. | | Deposit date: | 2022-07-25 | | Release date: | 2024-01-10 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.393 Å) | | Cite: | Structural and mechanistic basis for RiPP epimerization by a radical SAM enzyme.
Nat.Chem.Biol., 20, 2024
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5CQ7
 | | Crystal structure of the bromodomain of bromodomain adjacent to zinc finger domain protein 2B (BAZ2B) in complex with N,N-dimethylquinoxaline-6-carboxamide (SGC - Diamond I04-1 fragment screening) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B, N,N-dimethylquinoxaline-6-carboxamide | | Authors: | Bradley, A, Pearce, N, Krojer, T, Ng, J, Talon, R, Vollmar, M, Jose, B, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-07-21 | | Release date: | 2015-09-09 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Crystal structure of the second bromodomain of bromodomain adjancent to zinc finger domain protein 2B (BAZ2B) in complex with N,N-dimethylquinoxaline-6-carboxamide (SGC - Diamond I04-1 fragment screening)
To be published
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6C22
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