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7H2D	PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1397964787 Descriptor: 2-cyclopropyl-1~{H}-imidazole-4-carboxamide, DIMETHYL SULFOXIDE, Serine protease NS3, ... Authors: Ni, X, Godoy, A.S, Marples, P.G, Fairhead, M, Balcomb, B.H, Tomlinson, C.W.E, Koekemoer, L, Aschenbrenner, J.C, Lithgo, R.M, Thompson, W, Wild, C, Williams, E.P, Winokan, M, Chandran, A.V, Fearon, D, Walsh, M.A, von Delft, F. Deposit date: 2024-04-03 Release date: 2024-05-08 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1.566 Å) Cite: PanDDA analysis group deposition of ZIKV NS2B-NS3 protease To Be Published
7H26	PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1198317053 Descriptor: (5-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid, DIMETHYL SULFOXIDE, SULFATE ION, ... Authors: Ni, X, Godoy, A.S, Marples, P.G, Fairhead, M, Balcomb, B.H, Tomlinson, C.W.E, Koekemoer, L, Aschenbrenner, J.C, Lithgo, R.M, Thompson, W, Wild, C, Williams, E.P, Winokan, M, Chandran, A.V, Fearon, D, Walsh, M.A, von Delft, F. Deposit date: 2024-04-03 Release date: 2024-05-08 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1.849 Å) Cite: PanDDA analysis group deposition of ZIKV NS2B-NS3 protease To Be Published
6PA5	ECAII(T89V,K162T) MUTANT IN COMPLEX WITH L-ASN AT PH 8.3 IN SPACE GROUP P2(1) Descriptor: ASPARAGINE, GLYCEROL, IMIDAZOLE, ... Authors: Lubkowski, J, Wlodawer, A. Deposit date: 2019-06-11 Release date: 2019-09-04 Last modified: 2024-11-06 Method: X-RAY DIFFRACTION (2 Å) Cite: Geometric considerations support the double-displacement catalytic mechanism of l-asparaginase. Protein Sci., 28, 2019
7KT5	DNA Polymerase Mu, 8-oxodGTP:At Product State Ternary Complex, 10 mM Mn2+ (120min) Descriptor: 1,2-ETHANEDIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... Authors: Jamsen, J.A, Wilson, S.H. Deposit date: 2020-11-24 Release date: 2021-12-15 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (1.46 Å) Cite: Watching a double strand break repair polymerase insert a pro-mutagenic oxidized nucleotide. Nat Commun, 12, 2021
7H1S	PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z57477251 Descriptor: 4-(piperazin-1-yl)quinoline, DIMETHYL SULFOXIDE, Serine protease NS3, ... Authors: Ni, X, Godoy, A.S, Marples, P.G, Fairhead, M, Balcomb, B.H, Tomlinson, C.W.E, Koekemoer, L, Aschenbrenner, J.C, Lithgo, R.M, Thompson, W, Wild, C, Williams, E.P, Winokan, M, Chandran, A.V, Fearon, D, Walsh, M.A, von Delft, F. Deposit date: 2024-04-03 Release date: 2024-05-08 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1.376 Å) Cite: PanDDA analysis group deposition of ZIKV NS2B-NS3 protease To Be Published
7H1W	PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z270834034 Descriptor: (2R)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)propan-1-amine, DIMETHYL SULFOXIDE, Serine protease NS3, ... Authors: Ni, X, Godoy, A.S, Marples, P.G, Fairhead, M, Balcomb, B.H, Tomlinson, C.W.E, Koekemoer, L, Aschenbrenner, J.C, Lithgo, R.M, Thompson, W, Wild, C, Williams, E.P, Winokan, M, Chandran, A.V, Fearon, D, Walsh, M.A, von Delft, F. Deposit date: 2024-04-03 Release date: 2024-05-08 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1.396 Å) Cite: PanDDA analysis group deposition of ZIKV NS2B-NS3 protease To Be Published
5EO1	Crystal Structure of HLA-B0702-RL9 Descriptor: Beta-2-microglobulin, HLA class I histocompatibility antigen, B-7 alpha chain, ... Authors: Josephs, T.M, Gras, S, Rossjohn, J. Deposit date: 2015-11-10 Release date: 2016-02-24 Last modified: 2024-10-23 Method: X-RAY DIFFRACTION (1.85 Å) Cite: HIV-1-Specific CD8 T Cells Exhibit Limited Cross-Reactivity during Acute Infection. J Immunol., 196, 2016
7KT8	DNA Polymerase Mu, 8-oxodGTP:At Product State Ternary Complex, 50 mM Mg2+ (180min) Descriptor: 1,2-ETHANEDIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... Authors: Jamsen, J.A, Wilson, S.H. Deposit date: 2020-11-24 Release date: 2021-12-15 Last modified: 2024-11-06 Method: X-RAY DIFFRACTION (1.701 Å) Cite: Watching a double strand break repair polymerase insert a pro-mutagenic oxidized nucleotide. Nat Commun, 12, 2021
7H2N	PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z228587394 Descriptor: 4-methoxy-2-(piperazin-1-yl)pyrimidine, DIMETHYL SULFOXIDE, Serine protease NS3, ... Authors: Ni, X, Godoy, A.S, Marples, P.G, Fairhead, M, Balcomb, B.H, Tomlinson, C.W.E, Koekemoer, L, Aschenbrenner, J.C, Lithgo, R.M, Thompson, W, Wild, C, Williams, E.P, Winokan, M, Chandran, A.V, Fearon, D, Walsh, M.A, von Delft, F. Deposit date: 2024-04-03 Release date: 2024-05-08 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1.73 Å) Cite: PanDDA analysis group deposition of ZIKV NS2B-NS3 protease To Be Published
9J71	Crystal strcuture of Keap1_compound_7 Descriptor: 2-[(4-aminophenyl)sulfonyl-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]amino]ethanamide, Kelch-like ECH-associated protein 1, ~{N}-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-3-[2-[2-[3-[[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]amino]-3-oxidanylidene-propoxy]ethoxy]ethoxy]propanamide Authors: Xu, K. Deposit date: 2024-08-17 Release date: 2025-06-25 Last modified: 2025-09-17 Method: X-RAY DIFFRACTION (2.993 Å) Cite: Chemical knockdown of Keap1 and homoPROTAC-ing allergic rhinitis. Acta Pharm Sin B, 15, 2025
7KT3	DNA Polymerase Mu, 8-oxodGTP:At Pre-Catalytic Ground State Ternary Complex, 20 mM Ca2+ (120min) Descriptor: 1,2-ETHANEDIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... Authors: Jamsen, J.A, Wilson, S.H. Deposit date: 2020-11-24 Release date: 2021-12-15 Last modified: 2024-11-06 Method: X-RAY DIFFRACTION (1.879 Å) Cite: Watching a double strand break repair polymerase insert a pro-mutagenic oxidized nucleotide. Nat Commun, 12, 2021
7KT4	DNA Polymerase Mu, 8-oxodGTP:At Reaction State Ternary Complex, 10 mM Mn2+ (30min) Descriptor: 1,2-ETHANEDIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... Authors: Jamsen, J.A, Wilson, S.H. Deposit date: 2020-11-24 Release date: 2021-12-15 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (1.922 Å) Cite: Watching a double strand break repair polymerase insert a pro-mutagenic oxidized nucleotide. Nat Commun, 12, 2021
3DLJ	Crystal structure of human carnosine dipeptidase 1 Descriptor: Beta-Ala-His dipeptidase, SULFATE ION, UNKNOWN ATOM OR ION, ... Authors: Dong, A, Dobrovetsky, E, Seitova, A, He, H, Tempel, W, Kozieradzki, I, Arrowsmith, C.H, Weigelt, J, Bountra, C, Edwards, A.M, Bochkarev, A, Cossar, D, Structural Genomics Consortium (SGC) Deposit date: 2008-06-27 Release date: 2008-08-19 Last modified: 2023-08-30 Method: X-RAY DIFFRACTION (2.26 Å) Cite: Crystal structure of human carnosine dipeptidase 1. To be Published
5ETJ	Crystal structure of purine nucleoside phosphorylase (E258D, L261A) mutant from human complexed with DADMe-ImmG and phosphate Descriptor: 2-amino-7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one, PHOSPHATE ION, Purine nucleoside phosphorylase Authors: Cameron, S.A, Suarez, J, Schramm, V.L, Almo, S.C. Deposit date: 2015-11-17 Release date: 2016-09-14 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (2.3 Å) Cite: Modulating Enzyme Catalysis through Mutations Designed to Alter Rapid Protein Dynamics. J.Am.Chem.Soc., 138, 2016
3TG4	Structure of SMYD2 in complex with SAM Descriptor: GLYCEROL, N-lysine methyltransferase SMYD2, S-ADENOSYLMETHIONINE, ... Authors: Zhao, K, Wang, L. Deposit date: 2011-08-17 Release date: 2011-08-31 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (2 Å) Cite: Structure of human SMYD2 reveals the basis of p53 tumor suppressor methylation J.Biol.Chem., 2011
5EP4	Structure, Regulation, and Inhibition of the Quorum-Sensing Signal Integrator LuxO Descriptor: 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ADENOSINE-5'-TRIPHOSPHATE, ... Authors: Shah, T, Selcuk, H.B, Jeffrey, P.D, Hughson, F.M. Deposit date: 2015-11-11 Release date: 2016-04-20 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Structure, Regulation, and Inhibition of the Quorum-Sensing Signal Integrator LuxO. Plos Biol., 14, 2016
7KT7	DNA Polymerase Mu, 8-oxodGTP:At Reaction State Ternary Complex, 50 mM Mg2+ (60min) Descriptor: 1,2-ETHANEDIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... Authors: Jamsen, J.A, Wilson, S.H. Deposit date: 2020-11-24 Release date: 2021-12-15 Last modified: 2024-11-06 Method: X-RAY DIFFRACTION (1.76 Å) Cite: Watching a double strand break repair polymerase insert a pro-mutagenic oxidized nucleotide. Nat Commun, 12, 2021
5S3A	PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1562205518 Descriptor: 1-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide, DIMETHYL SULFOXIDE, Non-structural protein 3 Authors: Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. Deposit date: 2020-11-02 Release date: 2021-01-13 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.178 Å) Cite: Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
7KTE	DNA Polymerase Mu, 8-oxodGTP:Ct Reaction State Ternary Complex, 50 mM Mg2+ (90min) Descriptor: 1,2-ETHANEDIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... Authors: Jamsen, J.A, Wilson, S.H. Deposit date: 2020-11-24 Release date: 2021-12-15 Last modified: 2024-10-30 Method: X-RAY DIFFRACTION (1.479 Å) Cite: Watching a double strand break repair polymerase insert a pro-mutagenic oxidized nucleotide. Nat Commun, 12, 2021
7KTN	DNA Polymerase Mu, 8-oxodGTP:At Product State Ternary Complex, 10 mM Mg2+ (2160min) Descriptor: 1,2-ETHANEDIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... Authors: Jamsen, J.A, Wilson, S.H. Deposit date: 2020-11-24 Release date: 2021-12-15 Last modified: 2024-11-20 Method: X-RAY DIFFRACTION (1.33 Å) Cite: Watching a double strand break repair polymerase insert a pro-mutagenic oxidized nucleotide. Nat Commun, 12, 2021
7KTG	DNA Polymerase Mu, 8-oxodGTP:Ct Product State Ternary Complex, 50 mM Mg2+ (960min) Descriptor: 1,2-ETHANEDIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... Authors: Jamsen, J.A, Wilson, S.H. Deposit date: 2020-11-24 Release date: 2021-12-15 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (1.445 Å) Cite: Watching a double strand break repair polymerase insert a pro-mutagenic oxidized nucleotide. Nat Commun, 12, 2021
5KY8	mouse POFUT1 in complex with O-glucosylated mouse Notch1 EGF12 mutant (D464G) and GDP Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, GDP-fucose protein O-fucosyltransferase 1, GUANOSINE-5'-DIPHOSPHATE, ... Authors: Li, Z, Rini, J.M. Deposit date: 2016-07-21 Release date: 2017-05-17 Last modified: 2024-10-23 Method: X-RAY DIFFRACTION (1.65 Å) Cite: Recognition of EGF-like domains by the Notch-modifying O-fucosyltransferase POFUT1. Nat. Chem. Biol., 13, 2017
7L4B	Dihydrodipicolinate synthase (DHDPS) from C.jejuni with pyruvate bound in the active site in P1211 space group Descriptor: 1,2-ETHANEDIOL, 4-hydroxy-tetrahydrodipicolinate synthase, ACETATE ION, ... Authors: Saran, S, Sanders, D.A.R. Deposit date: 2020-12-18 Release date: 2021-12-22 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (2.42 Å) Cite: B-FACTOR ANALYSIS SUGGEST THAT L-LYSINE AND R, R-BISLYSINE ALLOSTERICALLY INHIBIT Cj.DHDPS ENZYME BY DECREASING PROTEIN DYNAMICS. To Be Published
5EQC	Structure of the ornithine aminotransferase from Toxoplasma gondii crystallized in presence of oxidized glutathione reveals partial occupancy of PLP at the protein active site Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... Authors: Filippova, E.V, Minasov, G, Flores, K, Le, H.V, Silverman, R.B, McLeod, R.L, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) Deposit date: 2015-11-12 Release date: 2016-02-24 Last modified: 2024-05-01 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Structure of the ornithine aminotransferase from Toxoplasma gondii crystallized in presence of oxidized glutathione reveals partial occupancy of PLP at the protein active site To Be Published
8BOU	Crystal structure of Blautia producta GH94 Descriptor: 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, ... Authors: Levy, C.W. Deposit date: 2022-11-15 Release date: 2023-11-29 Method: X-RAY DIFFRACTION (2.32 Å) Cite: Blautia producta is a competent degrader among human gut Firmicutes for utilizing dietary beta mixed linkage glucan To Be Published

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