7QJR
| Crystal structure of cutinase 1 from Thermobifida fusca DSM44342 (703) | Descriptor: | Cutinase 1, TETRAETHYLENE GLYCOL | Authors: | Zahn, M, Avilan, L, Beckham, G.T, McGeehan, J.E. | Deposit date: | 2021-12-17 | Release date: | 2022-12-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Sourcing thermotolerant poly(ethylene terephthalate) hydrolase scaffolds from natural diversity Nat Commun, 13, 2022
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7QJT
| Crystal structure of a cutinase enzyme from Thermobifida cellulosilytica TB100 (711) | Descriptor: | GLYCEROL, MAGNESIUM ION, TETRAETHYLENE GLYCOL, ... | Authors: | Zahn, M, Shakespeare, T.J, Beckham, G.T, McGeehan, J.E. | Deposit date: | 2021-12-17 | Release date: | 2022-12-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Sourcing thermotolerant poly(ethylene terephthalate) hydrolase scaffolds from natural diversity Nat Commun, 13, 2022
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5DNN
| Nucleosome core particle containing adducts of gold(I)-triethylphosphane and ruthenium(II)-toluene PTA complexes | Descriptor: | DNA (145-MER), Histone H2A, Histone H2B 1.1, ... | Authors: | Adhireksan, Z, Ma, Z, Davey, C.A. | Deposit date: | 2015-09-10 | Release date: | 2016-09-14 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Allosteric cross-talk in chromatin can mediate drug-drug synergy Nat Commun, 8, 2017
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5DNM
| Nucleosome core particle containing adducts of ruthenium(II)-toluene PTA complex | Descriptor: | DNA (145-MER), Histone H2A, Histone H2B 1.1, ... | Authors: | Adhireksan, Z, Muhammad, R, Davey, C.A. | Deposit date: | 2015-09-10 | Release date: | 2016-09-14 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Allosteric cross-talk in chromatin can mediate drug-drug synergy Nat Commun, 8, 2017
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7QJQ
| Crystal structure of a cutinase enzyme from Thermobifida fusca NTU22 (702) | Descriptor: | Acetylxylan esterase, DI(HYDROXYETHYL)ETHER | Authors: | Zahn, M, Gill, R.S, Avilan, L, Beckham, G.T, McGeehan, J.E. | Deposit date: | 2021-12-17 | Release date: | 2022-12-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Sourcing thermotolerant poly(ethylene terephthalate) hydrolase scaffolds from natural diversity Nat Commun, 13, 2022
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7QJM
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7QJP
| Crystal structure of a cutinase enzyme from Saccharopolyspora flava (611) | Descriptor: | Cutinase, TETRAETHYLENE GLYCOL | Authors: | Zahn, M, Avilan, L, Beckham, G.T, McGeehan, J.E. | Deposit date: | 2021-12-17 | Release date: | 2022-12-28 | Last modified: | 2024-04-24 | Method: | X-RAY DIFFRACTION (1.561 Å) | Cite: | Sourcing thermotolerant poly(ethylene terephthalate) hydrolase scaffolds from natural diversity Nat Commun, 13, 2022
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7QJN
| Crystal structure of an alpha/beta-hydrolase enzyme from Candidatus Kryptobacter tengchongensis (306) | Descriptor: | Dienelactone hydrolase, PHOSPHATE ION | Authors: | Zahn, M, Gill, R.S, Erickson, E, Beckham, G.T, McGeehan, J.E. | Deposit date: | 2021-12-17 | Release date: | 2022-12-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.885 Å) | Cite: | Sourcing thermotolerant poly(ethylene terephthalate) hydrolase scaffolds from natural diversity Nat Commun, 13, 2022
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7QJO
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7QJS
| Crystal structure of a cutinase enzyme from Thermobifida fusca YX (705) | Descriptor: | Cutinase 2, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Zahn, M, Shakespeare, T.J, Beckham, G.T, McGeehan, J.E. | Deposit date: | 2021-12-17 | Release date: | 2022-12-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.429 Å) | Cite: | Sourcing thermotolerant poly(ethylene terephthalate) hydrolase scaffolds from natural diversity Nat Commun, 13, 2022
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5DQC
| Co-crystal of BACE1 with compound 0211 | Descriptor: | Beta-secretase 1, N-[(2S,3R)-3-hydroxy-4-({(2S,3S)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide | Authors: | Ghosh, A.K, Bhavanam, S.R, Yen, T.-C, Cardenas, E.L, Rao, K.V, Downs, D, Huang, X, Tang, J, Mescar, A.D. | Deposit date: | 2015-09-14 | Release date: | 2016-02-17 | Last modified: | 2016-07-13 | Method: | X-RAY DIFFRACTION (2.4651 Å) | Cite: | Design of Potent and Highly Selective Inhibitors for Human beta-Secretase 2 (Memapsin 1), a Target for Type 2 Diabetes. Chem Sci, 7, 2016
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7QQ7
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5DKN
| Crystal Structure of Calcium-loaded S100B bound to SBi4225 | Descriptor: | 2,2'-[heptane-1,7-diylbis(oxybenzene-4,1-diyl)]bis(1H-imidazole), CALCIUM ION, Protein S100-B | Authors: | Cavalier, M.C, Ansari, M.I, Pierce, A.D, Wilder, P.T, McKnight, L.E, Raman, E.P, Neau, D.B, Bezawada, P, Alasady, M.J, Varney, K.M, Toth, E.A, MacKerell Jr, A.D, Coop, A, Weber, D.J. | Deposit date: | 2015-09-03 | Release date: | 2016-01-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.528 Å) | Cite: | Small Molecule Inhibitors of Ca(2+)-S100B Reveal Two Protein Conformations. J.Med.Chem., 59, 2016
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7QPM
| Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate | Descriptor: | 5,7-dimethyl-2-[(1-methyl-4-phenyl-imidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine, MAGNESIUM ION, ZINC ION, ... | Authors: | Leonard, P.M, Langgard, M. | Deposit date: | 2022-01-05 | Release date: | 2023-04-19 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate To Be Published
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7QPV
| Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate | Descriptor: | 8-methyl-2-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine, MAGNESIUM ION, ZINC ION, ... | Authors: | Leonard, P.M, Langgard, M. | Deposit date: | 2022-01-05 | Release date: | 2023-04-19 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate To Be Published
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7QPF
| Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate | Descriptor: | 2-(1~{H}-benzimidazol-2-ylsulfanylmethyl)-3-bromanyl-5,7-dimethyl-imidazo[1,2-a]pyrimidine, MAGNESIUM ION, ZINC ION, ... | Authors: | Leonard, P.M, Langgard, M. | Deposit date: | 2022-01-04 | Release date: | 2023-04-19 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate To Be Published
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7QPQ
| Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate | Descriptor: | 2-[(1-methyl-4-phenyl-imidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyridine, MAGNESIUM ION, ZINC ION, ... | Authors: | Leonard, P.M, Langgard, M. | Deposit date: | 2022-01-05 | Release date: | 2023-04-19 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate To Be Published
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7QQ4
| Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate | Descriptor: | 5,8-dimethyl-2-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine, MAGNESIUM ION, ZINC ION, ... | Authors: | Leonard, P.M, Langgard, M. | Deposit date: | 2022-01-06 | Release date: | 2023-04-19 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate To Be Published
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7QA1
| The structure of natural crystals of the Lysinibacillus sphaericus Tpp49Aa1 pesticidal protein elucidated using serial femtosecond crystallography at an X-ray free electron laser | Descriptor: | Toxin-10 pesticidal protein (Tpp) 49Aa1 | Authors: | Williamson, L.J, Rizkallah, P.J, Berry, C, Oberthur, D, Galchenkova, M, Yefanov, O, Bean, R, Best, H.L. | Deposit date: | 2021-11-15 | Release date: | 2023-05-17 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure of the Lysinibacillus sphaericus Tpp49Aa1 pesticidal protein elucidated from natural crystals using MHz-SFX. Proc.Natl.Acad.Sci.USA, 120, 2023
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4KCI
| Structure of neuronal nitric oxide synthase heme domain in complex with N,N'-(ethane-1,2-diylbis(3,1-phenylene))bis(thiophene-2-carboximidamide) | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N,N'-(ethane-1,2-diyldibenzene-3,1-diyl)dithiophene-2-carboximidamide, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2013-04-24 | Release date: | 2014-02-12 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Potent and Selective Double-Headed Thiophene-2-carboximidamide Inhibitors of Neuronal Nitric Oxide Synthase for the Treatment of Melanoma. J.Med.Chem., 57, 2014
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7GP0
| PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z385450668 | Descriptor: | 2-(difluoromethoxy)benzene-1-sulfonamide, Protease 3C | Authors: | Lithgo, R.M, Fairhead, M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Godoy, A.S, Marples, P.G, Ni, X, Tomlinson, C.W.E, Thompson, W, Wild, C, Fearon, D, Walsh, M.A, von Delft, F. | Deposit date: | 2023-08-24 | Release date: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | PanDDA analysis group deposition To Be Published
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2DH1
| Crystal structure of peanut lectin lactose-azobenzene-4,4'-dicarboxylic acid-lactose complex | Descriptor: | Galactose-binding lectin | Authors: | Natchiar, S.K, Srinivas, O, Nivedita, M, Sagarika, D, Jayaraman, N, Surolia, A, Vijayan, M. | Deposit date: | 2006-03-17 | Release date: | 2006-08-15 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (7.65 Å) | Cite: | Multivalency in lectins - A crystallographic, modelling and light-scattering study involving peanut lectin and a bivalent ligand Curr.Sci., 90, 2006
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8TOV
| HIV-CA Disulfide linked Hexamer bound to Quinazolin-4-one Scaffold inhibitor | Descriptor: | 2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-[(1R)-2-(3,5-difluorophenyl)-1-{3-[4-(morpholine-4-sulfonyl)phenyl]-4-oxo-3,4-dihydroquinazolin-2-yl}ethyl]acetamide, Matrix protein p17 | Authors: | Goldstone, D.C, Barnett, M.J, Taka, J.R.H. | Deposit date: | 2023-08-04 | Release date: | 2023-12-20 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery, Crystallographic Studies, and Mechanistic Investigations of Novel Phenylalanine Derivatives Bearing a Quinazolin-4-one Scaffold as Potent HIV Capsid Modulators. J.Med.Chem., 66, 2023
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8T5R
| SOS2 crystal structure with fragment bound (compound 13) | Descriptor: | 4-(aminomethyl)benzene-1-sulfonamide, SULFATE ION, Son of sevenless homolog 2 | Authors: | Gunn, R.J, Lawson, J.D, Ivetac, A, Ulaganathan, T, Coulombe, R, Fethiere, J. | Deposit date: | 2023-06-14 | Release date: | 2024-01-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Discovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography. J.Med.Chem., 67, 2024
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5E0R
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