7HIR
 
 | | Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188468-02 (CHIKV_MacB-x2352) | | Descriptor: | 5-({3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyridin-2-amine, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Almahli, H, Balcomb, B.H, Capkin, E, Chandran, A.V, Chen, W, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Saleem, R.S.Z, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Todd, M.H, Fearon, D, von Delft, F. | | Deposit date: | 2024-10-04 | | Release date: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center
To Be Published
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2QHV
 | | Structural Basis of Octanoic Acid Recognition by Lipoate-Protein Ligase B | | Descriptor: | Lipoyltransferase, OCTAN-1-OL | | Authors: | Kim, D.J, Lee, S.J, Kim, H.S, Kim, K.H, Lee, H.H, Yoon, H.J, Suh, S.W. | | Deposit date: | 2007-07-03 | | Release date: | 2008-02-26 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural basis of octanoic acid recognition by lipoate-protein ligase B
Proteins, 70, 2008
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3W34
 | | Ternary complex of Thermus thermophilus HB8 uridine-cytidine kinase with substrates | | Descriptor: | 4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, Uridine kinase | | Authors: | Tomoike, F, Nakagawa, N, Masui, R, Kuramitsu, S. | | Deposit date: | 2012-12-10 | | Release date: | 2013-12-11 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Structural and Biochemical Studies on the Reaction Mechanism of Uridine-Cytidine Kinase
Protein J., 34, 2015
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5Z54
 | | Crystal structure of a cyclase Hpiu5 from Fischerella sp. ATCC 43239 in complex with cyclo-L-Arg-D-Pro | | Descriptor: | 12-epi-hapalindole C/U synthase, CALCIUM ION, amino({3-[(3S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-3-yl]propyl}amino)methaniminium | | Authors: | Hu, X.Y, Liu, W.D, Chen, C.C, Guo, R.T. | | Deposit date: | 2018-01-17 | | Release date: | 2018-12-19 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | The Crystal Structure of a Class of Cyclases that Catalyze the Cope Rearrangement
Angew. Chem. Int. Ed. Engl., 57, 2018
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6IK5
 | | Crystal structure of tomato beta-galactosidase (TBG) 4 in complex with galactose | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-galactosidase, ... | | Authors: | Matsuyama, K, Nakae, S, Igarashi, K, Tada, T, Ishimaru, M. | | Deposit date: | 2018-10-15 | | Release date: | 2018-11-28 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Substrate-recognition mechanism of tomato beta-galactosidase 4 using X-ray crystallography and docking simulation.
Planta, 252, 2020
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6C1B
 | | FGFR1 kinase complex with inhibitor SN37118 | | Descriptor: | 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(phenylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, Fibroblast growth factor receptor 1 | | Authors: | Yosaatmadja, Y, Smaill, J.B, Squire, C.J. | | Deposit date: | 2018-01-04 | | Release date: | 2019-01-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Understanding the structural requirements for covalent inhibition of FGFR1-3
To Be Published
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4N3S
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7HG0
 | | PanDDA analysis group deposition -- Crystal structure of HRP-2 PWWP domain in complex with Z46169212 | | Descriptor: | 1,2-ETHANEDIOL, Hepatoma-derived growth factor-related protein 2, N-(4-acetylphenyl)-2-(pyrrolidin-1-yl)acetamide, ... | | Authors: | Vantieghem, T, Osipov, E, Fearon, D, Douangamath, A, von Delft, F, Strelkov, S. | | Deposit date: | 2024-08-29 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Rational fragment-based design of compounds targeting the PWWP domain of the HRP family.
Eur.J.Med.Chem., 280, 2024
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7HGZ
 | | PanDDA analysis group deposition -- Crystal structure of HRP-2 PWWP domain in complex with Z1509882419 | | Descriptor: | 1,2-ETHANEDIOL, 1-(propan-2-yl)-1H-imidazole-4-sulfonamide, Hepatoma-derived growth factor-related protein 2, ... | | Authors: | Vantieghem, T, Osipov, E, Fearon, D, Douangamath, A, von Delft, F, Strelkov, S. | | Deposit date: | 2024-08-29 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Rational fragment-based design of compounds targeting the PWWP domain of the HRP family.
Eur.J.Med.Chem., 280, 2024
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7HG4
 | | PanDDA analysis group deposition -- Crystal structure of HRP-2 PWWP domain in complex with Z1696844792 | | Descriptor: | 1,2-ETHANEDIOL, 1-(diphenylmethyl)azetidin-3-ol, Hepatoma-derived growth factor-related protein 2, ... | | Authors: | Vantieghem, T, Osipov, E, Fearon, D, Douangamath, A, von Delft, F, Strelkov, S. | | Deposit date: | 2024-08-29 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Rational fragment-based design of compounds targeting the PWWP domain of the HRP family.
Eur.J.Med.Chem., 280, 2024
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5C1D
 | | Human OGT in complex with UDP-5S-GlcNAc and substrate peptide (RB2L) | | Descriptor: | (2S,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate, PHOSPHATE ION, Retinoblastoma-like protein 2, ... | | Authors: | Schimpl, M, Rafie, K, van Aalten, D.M.F. | | Deposit date: | 2015-06-13 | | Release date: | 2015-08-05 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | The active site of O-GlcNAc transferase imposes constraints on substrate sequence.
Nat.Struct.Mol.Biol., 22, 2015
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7HHI
 | | PanDDA analysis group deposition -- Crystal structure of HRP-2 PWWP domain in complex with Z805551440 | | Descriptor: | 1,2-ETHANEDIOL, Hepatoma-derived growth factor-related protein 2, SULFATE ION, ... | | Authors: | Vantieghem, T, Osipov, E, Fearon, D, Douangamath, A, von Delft, F, Strelkov, S. | | Deposit date: | 2024-08-29 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Rational fragment-based design of compounds targeting the PWWP domain of the HRP family.
Eur.J.Med.Chem., 280, 2024
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7HG1
 | | PanDDA analysis group deposition -- Crystal structure of HRP-2 PWWP domain in complex with Z1079512010 | | Descriptor: | 1,2-ETHANEDIOL, 6-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridazin-3(2H)-one, Hepatoma-derived growth factor-related protein 2, ... | | Authors: | Vantieghem, T, Osipov, E, Fearon, D, Douangamath, A, von Delft, F, Strelkov, S. | | Deposit date: | 2024-08-29 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Rational fragment-based design of compounds targeting the PWWP domain of the HRP family.
Eur.J.Med.Chem., 280, 2024
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4YW6
 | | Structural Insight into Divalent Galactoside Binding to Pseudomonas aeruginosa lectin LecA | | Descriptor: | CALCIUM ION, N-[(2S)-6-amino-1-oxo-1-(pyrrolidin-1-yl)hexan-2-yl]-4-(beta-D-galactopyranosyloxy)benzamide, PA-I galactophilic lectin | | Authors: | Visini, R, Jin, X, Michaud, G, Bergmann, M, Gillon, E, Imberty, A, Stocker, A, Darbre, T, Pieters, R, Reymond, J.-L. | | Deposit date: | 2015-03-20 | | Release date: | 2015-09-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structural Insight into Multivalent Galactoside Binding to Pseudomonas aeruginosa Lectin LecA.
Acs Chem.Biol., 10, 2015
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7HGA
 | | PanDDA analysis group deposition -- Crystal structure of HRP-2 PWWP domain in complex with Z1980894300 | | Descriptor: | 1,2-ETHANEDIOL, Hepatoma-derived growth factor-related protein 2, SULFATE ION, ... | | Authors: | Vantieghem, T, Osipov, E, Fearon, D, Douangamath, A, von Delft, F, Strelkov, S. | | Deposit date: | 2024-08-29 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Rational fragment-based design of compounds targeting the PWWP domain of the HRP family.
Eur.J.Med.Chem., 280, 2024
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3G2C
 | | Mth0212 in complex with a short ssDNA (CGTA) | | Descriptor: | 5'-D(P*CP*GP*TP*A)-3', Exodeoxyribonuclease, GLYCEROL, ... | | Authors: | Lakomek, K, Dickmanns, A, Ficner, R. | | Deposit date: | 2009-01-31 | | Release date: | 2010-03-09 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structure Analysis of DNA Uridine Endonuclease Mth212 Bound to DNA
J.Mol.Biol., 399, 2010
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7AK3
 | | CLK1 bound with CAF052 | | Descriptor: | Dual specificity protein kinase CLK1, ~{N}-[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine | | Authors: | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-09-29 | | Release date: | 2020-11-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal Structure and Inhibitor Identifications Reveal Targeting Opportunity for the Atypical MAPK Kinase ERK3.
Int J Mol Sci, 21, 2020
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7HGV
 | | PanDDA analysis group deposition -- Crystal structure of HRP-2 PWWP domain in complex with Z103740620 | | Descriptor: | 1,2-ETHANEDIOL, Hepatoma-derived growth factor-related protein 2, SULFATE ION, ... | | Authors: | Vantieghem, T, Osipov, E, Fearon, D, Douangamath, A, von Delft, F, Strelkov, S. | | Deposit date: | 2024-08-29 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Rational fragment-based design of compounds targeting the PWWP domain of the HRP family.
Eur.J.Med.Chem., 280, 2024
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4NB1
 | | Crystal Structure of FosB from Staphylococcus aureus at 1.80 Angstrom Resolution with L-Cysteine-Cys9 Disulfide | | Descriptor: | CYSTEINE, Metallothiol transferase FosB, SULFATE ION | | Authors: | Cook, P.D, Thompson, M.K, Goodman, M.C, Jagessar, K, Harp, J, Keithly, M.E, Armstrong, R.N. | | Deposit date: | 2013-10-22 | | Release date: | 2014-02-26 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure and Function of the Genomically Encoded Fosfomycin Resistance Enzyme, FosB, from Staphylococcus aureus.
Biochemistry, 53, 2014
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5ZG3
 | | Crystal structure of the GluA2o LBD in complex with glutamate and TAK-137 | | Descriptor: | 9-(4-phenoxyphenyl)-3,4-dihydro-2H-2lambda~6~-pyrido[2,1-c][1,2,4]thiadiazine-2,2-dione, ACETATE ION, GLUTAMIC ACID, ... | | Authors: | Sogabe, S, Igaki, S, Hirokawa, A, Zama, Y, Lane, W, Snell, G. | | Deposit date: | 2018-03-07 | | Release date: | 2019-01-16 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | TAK-137, an AMPA-R potentiator with little agonistic effect, has a wide therapeutic window.
Neuropsychopharmacology, 44, 2019
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7HGD
 | | PanDDA analysis group deposition -- Crystal structure of HRP-2 PWWP domain in complex with Z363071686 | | Descriptor: | 1,2-ETHANEDIOL, Hepatoma-derived growth factor-related protein 2, N-methyl-N-[2-oxo-2-(piperidin-1-yl)ethyl]methanesulfonamide, ... | | Authors: | Vantieghem, T, Osipov, E, Fearon, D, Douangamath, A, von Delft, F, Strelkov, S. | | Deposit date: | 2024-08-29 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Rational fragment-based design of compounds targeting the PWWP domain of the HRP family.
Eur.J.Med.Chem., 280, 2024
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6FOH
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6THX
 | | IRAK4 in complex with inhibitor | | Descriptor: | 2-[4-[(1-methylcyclopropyl)amino]-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]ethanenitrile, Interleukin-1 receptor-associated kinase 4 | | Authors: | Xue, Y, Aagaard, A, Degorce, S.L. | | Deposit date: | 2019-11-21 | | Release date: | 2020-10-28 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Improving metabolic stability and removing aldehyde oxidase liability in a 5-azaquinazoline series of IRAK4 inhibitors.
Bioorg.Med.Chem., 28, 2020
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7HH7
 | | PanDDA analysis group deposition -- Crystal structure of HRP-2 PWWP domain in complex with Z1003207278 | | Descriptor: | 1,2-ETHANEDIOL, 1-cyclohexyl-N-methylmethanesulfonamide, Hepatoma-derived growth factor-related protein 2, ... | | Authors: | Vantieghem, T, Osipov, E, Fearon, D, Douangamath, A, von Delft, F, Strelkov, S. | | Deposit date: | 2024-08-29 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Rational fragment-based design of compounds targeting the PWWP domain of the HRP family.
Eur.J.Med.Chem., 280, 2024
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7HHB
 | | PanDDA analysis group deposition -- Crystal structure of HRP-2 PWWP domain in complex with Z1263529721 | | Descriptor: | 1,2-ETHANEDIOL, Hepatoma-derived growth factor-related protein 2, N-[(1S)-1-(pyridin-3-yl)ethyl]cyclopropanamine, ... | | Authors: | Vantieghem, T, Osipov, E, Fearon, D, Douangamath, A, von Delft, F, Strelkov, S. | | Deposit date: | 2024-08-29 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Rational fragment-based design of compounds targeting the PWWP domain of the HRP family.
Eur.J.Med.Chem., 280, 2024
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