4ANV
 
 | | Complexes of PI3Kgamma with isoform selective inhibitors. | | Descriptor: | 2-{4-[(4'-METHOXYBIPHENYL-3-YL)SULFONYL]PIPERAZIN-1-YL}-3-(4-METHOXYPHENYL)PYRAZINE, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM, SULFATE ION | | Authors: | Foster, P.G, Lougheed, J.C. | | Deposit date: | 2012-03-22 | | Release date: | 2012-05-09 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | The Discovery of a Novel Series of Potent and Orally Bioavailable Phosphoinositide 3-Kinase Gamma Inhibitors
J.Med.Chem., 55, 2012
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4K05
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7HS6
 | | PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z1220452176 | | Descriptor: | Oleoyl-acyl carrier protein thioesterase 1, chloroplastic, ~{N}-[2-(5-fluoranyl-1~{H}-indol-3-yl)ethyl]ethanamide | | Authors: | Kot, E, Ni, X, Tomlinson, C.W.E, Fearon, D, Aschenbrenner, J.C, Fairhead, M, Koekemoer, L, Marx, M.L, Wright, N.D, Mulholland, N.P, Montgomery, M.G, von Delft, F. | | Deposit date: | 2024-12-23 | | Release date: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QA7
 | | OXA-48 IN COMPLEX WITH COMPOUND 4b | | Descriptor: | 1,2-ETHANEDIOL, 3-(3-hydroxyphenyl)benzoic acid, Beta-lactamase, ... | | Authors: | Lund, B.A, Leiros, H.K.S. | | Deposit date: | 2017-07-11 | | Release date: | 2018-01-10 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design.
Eur J Med Chem, 145, 2018
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7HSZ
 | | PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z285233820 | | Descriptor: | (5M)-5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-amine, Oleoyl-acyl carrier protein thioesterase 1, chloroplastic, ... | | Authors: | Kot, E, Ni, X, Tomlinson, C.W.E, Fearon, D, Aschenbrenner, J.C, Fairhead, M, Koekemoer, L, Marx, M.L, Wright, N.D, Mulholland, N.P, Montgomery, M.G, von Delft, F. | | Deposit date: | 2024-12-23 | | Release date: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.741 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QAP
 | | OXA-48 IN COMPLEX WITH COMPOUND 21a | | Descriptor: | 1,2-ETHANEDIOL, 3-(3-acetamidophenyl)benzoic acid, Beta-lactamase, ... | | Authors: | Lund, B.A, Leiros, H.K.S. | | Deposit date: | 2017-07-11 | | Release date: | 2018-01-10 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design.
Eur J Med Chem, 145, 2018
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3VPT
 | | Crystal structure of Bombyx mori sigma-class glutathione transferase in apo form | | Descriptor: | DI(HYDROXYETHYL)ETHER, Glutathione S-transferase sigma, S-1,2-PROPANEDIOL, ... | | Authors: | Yamamoto, K, Higashiura, A, Suzuki, M, Nakagawa, A. | | Deposit date: | 2012-03-13 | | Release date: | 2013-03-06 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of a Bombyx mori sigma-class glutathione transferase exhibiting prostaglandin E synthase activity
Biochim.Biophys.Acta, 1830, 2013
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7HR9
 | | PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z57984669 | | Descriptor: | 3-(2-methyl-1,3-thiazol-4-yl)aniline, Oleoyl-acyl carrier protein thioesterase 1, chloroplastic, ... | | Authors: | Kot, E, Ni, X, Tomlinson, C.W.E, Fearon, D, Aschenbrenner, J.C, Fairhead, M, Koekemoer, L, Marx, M.L, Wright, N.D, Mulholland, N.P, Montgomery, M.G, von Delft, F. | | Deposit date: | 2024-12-23 | | Release date: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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7HS5
 | | PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z1217131798 | | Descriptor: | (3M)-3-(2-methyl-1H-imidazol-1-yl)pyridine, Oleoyl-acyl carrier protein thioesterase 1, chloroplastic, ... | | Authors: | Kot, E, Ni, X, Tomlinson, C.W.E, Fearon, D, Aschenbrenner, J.C, Fairhead, M, Koekemoer, L, Marx, M.L, Wright, N.D, Mulholland, N.P, Montgomery, M.G, von Delft, F. | | Deposit date: | 2024-12-23 | | Release date: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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7HTS
 | | PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z56880342 | | Descriptor: | N-ethyl-N'-(5-methyl-1,2-oxazol-3-yl)urea, Oleoyl-acyl carrier protein thioesterase 1, chloroplastic, ... | | Authors: | Kot, E, Ni, X, Tomlinson, C.W.E, Fearon, D, Aschenbrenner, J.C, Fairhead, M, Koekemoer, L, Marx, M.L, Wright, N.D, Mulholland, N.P, Montgomery, M.G, von Delft, F. | | Deposit date: | 2024-12-23 | | Release date: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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4K47
 | | Structure of the Streptococcus pneumoniae leucyl-tRNA synthetase editing domain bound to a benzoxaborole-AMP adduct | | Descriptor: | Leucine--tRNA ligase, SULFATE ION, [(1R,5R,6R,8S)-6-(6-aminopurin-9-yl)-3'-[(R)-oxidanyl(phenyl)methyl]spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-8-yl]methyl dihydrogen phosphate | | Authors: | Hu, Q.H, Liu, R.J, Fang, Z.P, Zhang, J, Ding, Y.Y, Tan, M, Wang, M, Pan, W, Zhou, H.C, Wang, E.D. | | Deposit date: | 2013-04-12 | | Release date: | 2013-09-04 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Discovery of a potent benzoxaborole-based anti-pneumococcal agent targeting leucyl-tRNA synthetase
Sci Rep, 3, 2013
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4ACL
 | | 3D Structure of DotU from Francisella novicida | | Descriptor: | 1,2-ETHANEDIOL, GOLD ION, SODIUM ION, ... | | Authors: | Robb, C.S, Nano, F.E, Boraston, A.B. | | Deposit date: | 2011-12-16 | | Release date: | 2012-04-25 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | The Structure of the Conserved Type Six Secretion Protein Tssl (Dotu) from Francisella Novicida
J.Mol.Biol., 419, 2012
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7HRI
 | | PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z56926682 | | Descriptor: | Oleoyl-acyl carrier protein thioesterase 1, chloroplastic, SULFATE ION, ... | | Authors: | Kot, E, Ni, X, Tomlinson, C.W.E, Fearon, D, Aschenbrenner, J.C, Fairhead, M, Koekemoer, L, Marx, M.L, Wright, N.D, Mulholland, N.P, Montgomery, M.G, von Delft, F. | | Deposit date: | 2024-12-23 | | Release date: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.694 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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7HSA
 | | PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z1267773765 | | Descriptor: | (3R)-1-(2-fluorophenyl)-3-(methylamino)pyrrolidin-2-one, Oleoyl-acyl carrier protein thioesterase 1, chloroplastic | | Authors: | Kot, E, Ni, X, Tomlinson, C.W.E, Fearon, D, Aschenbrenner, J.C, Fairhead, M, Koekemoer, L, Marx, M.L, Wright, N.D, Mulholland, N.P, Montgomery, M.G, von Delft, F. | | Deposit date: | 2024-12-23 | | Release date: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.776 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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4OBI
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7HSX
 | | PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z274575916 | | Descriptor: | 2,4-dimethyl-6-(piperazin-1-yl)pyrimidine, Oleoyl-acyl carrier protein thioesterase 1, chloroplastic, ... | | Authors: | Kot, E, Ni, X, Tomlinson, C.W.E, Fearon, D, Aschenbrenner, J.C, Fairhead, M, Koekemoer, L, Marx, M.L, Wright, N.D, Mulholland, N.P, Montgomery, M.G, von Delft, F. | | Deposit date: | 2024-12-23 | | Release date: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.639 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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6KU1
 | | The structure of EanB/Y353A complex with ergothioneine | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Wu, L, Liu, P.H, Zhou, J.H. | | Deposit date: | 2019-08-30 | | Release date: | 2020-08-26 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Single-Step Replacement of an Unreactive C-H Bond by a C-S Bond Using Polysulfide as the Direct Sulfur Source in the Anaerobic Ergothioneine Biosynthesis
Acs Catalysis, 10, 2020
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6QGE
 | | Galectin-3C in complex with a pair of enantiomeric ligands: S enantiomer | | Descriptor: | (2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{S})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol, Galectin-3 | | Authors: | Manzoni, F, Verteramo, M.L, Oksanen, E, Nilsson, U.J, Logan, D.T. | | Deposit date: | 2019-01-11 | | Release date: | 2019-01-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Interplay between Conformational Entropy and Solvation Entropy in Protein-Ligand Binding.
J. Am. Chem. Soc., 141, 2019
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7HS9
 | | PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z1265813904 | | Descriptor: | 7-fluoranyl-~{N},~{N}-dimethyl-1-benzofuran-2-carboxamide, Oleoyl-acyl carrier protein thioesterase 1, chloroplastic, ... | | Authors: | Kot, E, Ni, X, Tomlinson, C.W.E, Fearon, D, Aschenbrenner, J.C, Fairhead, M, Koekemoer, L, Marx, M.L, Wright, N.D, Mulholland, N.P, Montgomery, M.G, von Delft, F. | | Deposit date: | 2024-12-23 | | Release date: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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7HSS
 | | PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z254580486 | | Descriptor: | N,N-dimethyl-2-(1H-pyrazol-1-yl)acetamide, Oleoyl-acyl carrier protein thioesterase 1, chloroplastic | | Authors: | Kot, E, Ni, X, Tomlinson, C.W.E, Fearon, D, Aschenbrenner, J.C, Fairhead, M, Koekemoer, L, Marx, M.L, Wright, N.D, Mulholland, N.P, Montgomery, M.G, von Delft, F. | | Deposit date: | 2024-12-23 | | Release date: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.947 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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3PJY
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4KFP
 | | Identification of 2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-derived Ureas as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT) | | Descriptor: | 1,2-ETHANEDIOL, N-(4-{[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]sulfonyl}benzyl)-2H-pyrrolo[3,4-c]pyridine-2-carboxamide, Nicotinamide phosphoribosyltransferase, ... | | Authors: | Dragovich, P.S, Bair, K.W, Baumeister, T, Ho, Y, Liederer, B.M, Liu, X, O'Brien, T, Oeh, J, Sampath, D, Skelton, N, Wang, L, Wang, W, Wu, H, Xiao, Y, Yuen, P, Zak, M, Zhang, L, Zheng, X. | | Deposit date: | 2013-04-27 | | Release date: | 2013-08-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Identification of 2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-derived ureas as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT).
Bioorg.Med.Chem.Lett., 23, 2013
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7HT1
 | | PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z295205242 | | Descriptor: | 3-[(2-methyl-1H-imidazol-1-yl)methyl]benzonitrile, Oleoyl-acyl carrier protein thioesterase 1, chloroplastic, ... | | Authors: | Kot, E, Ni, X, Tomlinson, C.W.E, Fearon, D, Aschenbrenner, J.C, Fairhead, M, Koekemoer, L, Marx, M.L, Wright, N.D, Mulholland, N.P, Montgomery, M.G, von Delft, F. | | Deposit date: | 2024-12-23 | | Release date: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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4K9N
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7HTO
 | | PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z54633859 | | Descriptor: | 2-[methyl(pyridin-2-yl)amino]ethan-1-ol, Oleoyl-acyl carrier protein thioesterase 1, chloroplastic, ... | | Authors: | Kot, E, Ni, X, Tomlinson, C.W.E, Fearon, D, Aschenbrenner, J.C, Fairhead, M, Koekemoer, L, Marx, M.L, Wright, N.D, Mulholland, N.P, Montgomery, M.G, von Delft, F. | | Deposit date: | 2024-12-23 | | Release date: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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