1QJ6
 
 | | Novel Covalent Active Site Thrombin Inhibitors | | Descriptor: | 6-CARBAMIMIDOYL-2-[2-HYDROXY-5-(3-METHOXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID, HIRUGEN, THROMBIN | | Authors: | Jhoti, H, Cleasby, A. | | Deposit date: | 1999-06-22 | | Release date: | 2000-06-22 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal Structures of Thrombin Complexed to a Novel Series of Synthetic Inhibitors Containing a 5,5-Trans-Lactone Template
Biochemistry, 38, 1999
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7HHH
 | | PanDDA analysis group deposition -- Crystal structure of HRP-2 PWWP domain in complex with Z1259335862 | | Descriptor: | 1,2-ETHANEDIOL, 1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperazine, 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 (1.69 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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1CXQ
 | | ATOMIC RESOLUTION ASV INTEGRASE CORE DOMAIN FROM AMMONIUM SULFATE | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, AVIAN SARCOMA VIRUS INTEGRASE, GLYCEROL | | Authors: | Lubkowski, J, Dauter, Z, Yang, F, Alexandratos, J, Merkel, G, Skalka, A.M, Wlodawer, A. | | Deposit date: | 1999-08-30 | | Release date: | 1999-09-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.02 Å) | | Cite: | Atomic resolution structures of the core domain of avian sarcoma virus integrase and its D64N mutant.
Biochemistry, 38, 1999
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4NRU
 | | Murine Norovirus RNA-dependent-RNA-polymerase in complex with Compound 6, a suramin derivative | | Descriptor: | 4-({4-methyl-3-[(3-nitrobenzoyl)amino]benzoyl}amino)naphthalene-1,5-disulfonic acid, MAGNESIUM ION, RNA dependent RNA polymerase | | Authors: | Milani, M, Croci, R, Pezzullo, M, Tarantino, D, Mastrangelo, E, Bolognesi, M. | | Deposit date: | 2013-11-27 | | Release date: | 2014-10-15 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural bases of norovirus RNA dependent RNA polymerase inhibition by novel suramin-related compounds.
Plos One, 9, 2014
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5QA9
 | | OXA-48 IN COMPLEX WITH COMPOUND 5 | | Descriptor: | 1,2-ETHANEDIOL, 3-[3-(hydroxymethyl)phenyl]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 (1.9 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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7HNH
 | | PanDDA analysis group deposition -- Crystal Structure of TRIM21 in complex with Z2643472210 | | Descriptor: | 1,2-ETHANEDIOL, 1-methyl-N-{[(2S)-oxolan-2-yl]methyl}-1H-pyrazole-3-carboxamide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Kim, Y, Marples, P, Fearon, D, von Delft, F, Knapp, S, Kraemer, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-11-04 | | Release date: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QAL
 | | OXA-48 IN COMPLEX WITH COMPOUND 11b | | Descriptor: | 1,2-ETHANEDIOL, 3-(4-aminocarbonylphenyl)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 (1.95 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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7EFM
 | | Crystal structure of the gastric proton pump K791S/E820D/Y340N in (BYK)E2BeF state | | Descriptor: | (7R,8R,9S)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[1,2-h][1,7]naphthyridine-7,8-diol, 2-acetamido-2-deoxy-beta-D-glucopyranose, MAGNESIUM ION, ... | | Authors: | Abe, K, Yamamoto, K, Irie, K. | | Deposit date: | 2021-03-22 | | Release date: | 2021-09-01 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Gastric proton pump with two occluded K + engineered with sodium pump-mimetic mutations.
Nat Commun, 12, 2021
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3LI8
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1ZW5
 | | X-ray structure of Farnesyl diphosphate synthase protein | | Descriptor: | 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, MAGNESIUM ION, ZOLEDRONIC ACID, ... | | Authors: | Kavanagh, K.L, Guo, K, Wu, X, von Delft, F, Arrowsmith, C, Sundstrom, M, Edwards, A, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2005-06-03 | | Release date: | 2005-06-28 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The molecular mechanism of nitrogen-containing bisphosphonates as antiosteoporosis drugs.
Proc.Natl.Acad.Sci.USA, 103, 2006
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4O4R
 | | Murine Norovirus RdRp in complex with PPNDS | | Descriptor: | 3-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]-7-nitronaphthalene-1,5-disulfonic acid, RNA-dependent-RNA-polymerase, SULFATE ION | | Authors: | Croci, R, Tarantino, D, Milani, M, Pezzullo, M, Bolognesi, M, Mastrangelo, E. | | Deposit date: | 2013-12-19 | | Release date: | 2014-11-05 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | PPNDS inhibits murine Norovirus RNA-dependent RNA-polymerase mimicking two RNA stacking bases.
Febs Lett., 588, 2014
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1MID
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7HGK
 | | PanDDA analysis group deposition -- Crystal structure of HRP-2 PWWP domain in complex with Z31721798 | | Descriptor: | 1,2-ETHANEDIOL, 3-cyclohexyl-1-(morpholin-4-yl)propan-1-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 (1.59 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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1QQJ
 | | CRYSTAL STRUCTURE OF MOUSE FUMARYLACETOACETATE HYDROLASE REFINED AT 1.55 ANGSTROM RESOLUTION | | Descriptor: | ACETATE ION, CACODYLATE ION, CALCIUM ION, ... | | Authors: | Timm, D.E, Mueller, H.A, Bhanumoorthy, P, Harp, J.M, Bunick, G.J. | | Deposit date: | 1999-06-07 | | Release date: | 2000-06-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Crystal structure and mechanism of a carbon-carbon bond hydrolase.
Structure Fold.Des., 7, 1999
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1M5N
 | | Crystal structure of HEAT repeats (1-11) of importin b bound to the non-classical NLS(67-94) of PTHrP | | Descriptor: | Importin beta-1 subunit, Parathyroid hormone-related protein | | Authors: | Cingolani, G, Bednenko, J, Gillespie, M.T, Gerace, L. | | Deposit date: | 2002-07-09 | | Release date: | 2003-01-21 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Molecular basis for the recognition
of a nonclassical nuclear localization
signal by importin beta
Mol.Cell, 10, 2002
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2DLN
 | | VANCOMYCIN RESISTANCE: STRUCTURE OF D-ALANINE:D-ALANINE LIGASE AT 2.3 ANGSTROMS RESOLUTION | | Descriptor: | 1(S)-AMINOETHYL-(2-CARBOXYPROPYL)PHOSPHORYL-PHOSPHINIC ACID, ADENOSINE-5'-DIPHOSPHATE, D-ALANINE--D-ALANINE LIGASE, ... | | Authors: | Knox, J.R, Moews, P.C, Fan, C. | | Deposit date: | 1994-07-18 | | Release date: | 1995-11-01 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Vancomycin resistance: structure of D-alanine:D-alanine ligase at 2.3 A resolution.
Science, 266, 1994
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7HGG
 | | PanDDA analysis group deposition -- Crystal structure of HRP-2 PWWP domain in complex with Z422396686 | | 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 (1.61 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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7HG3
 | | PanDDA analysis group deposition -- Crystal structure of HRP-2 PWWP domain in complex with Z319891284 | | Descriptor: | 1,2-ETHANEDIOL, 3-[(2S)-1-(methanesulfonyl)pyrrolidin-2-yl]-5-methyl-1,2-oxazole, 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 (1.45 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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1M6D
 | | Crystal structure of human cathepsin F | | Descriptor: | 4-MORPHOLIN-4-YL-PIPERIDINE-1-CARBOXYLIC ACID [1-(3-BENZENESULFONYL-1-PROPYL-ALLYLCARBAMOYL)-2-PHENYLETHYL]-AMIDE, Cathepsin F | | Authors: | Somoza, J.R, Palmer, J.T, Ho, J.D. | | Deposit date: | 2002-07-15 | | Release date: | 2003-07-15 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The crystal structure of human cathepsin F and its implications for the development of novel immunomodulators
J.Mol.Biol., 322, 2002
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4NW5
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1UAE
 | | STRUCTURE OF UDP-N-ACETYLGLUCOSAMINE ENOLPYRUVYL TRANSFERASE | | Descriptor: | UDP-N-ACETYLGLUCOSAMINE ENOLPYRUVYL TRANSFERASE, URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE, [(1R)-1-hydroxypropyl]phosphonic acid | | Authors: | Skarzynski, T. | | Deposit date: | 1996-09-30 | | Release date: | 1997-09-04 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure of UDP-N-acetylglucosamine enolpyruvyl transferase, an enzyme essential for the synthesis of bacterial peptidoglycan, complexed with substrate UDP-N-acetylglucosamine and the drug fosfomycin.
Structure, 4, 1996
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7EBM
 | | W363A mutant of Chitin-specific solute binding protein from Vibrio harveyi in complex with chitobiose. | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Kitaoku, Y, Ubonbal, P, Tran, L.T, Robinson, R.C, Suginta, W. | | Deposit date: | 2021-03-10 | | Release date: | 2021-09-08 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A structural model for (GlcNAc) 2 translocation via a periplasmic chitooligosaccharide-binding protein from marine Vibrio bacteria.
J.Biol.Chem., 297, 2021
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7EBI
 | | Chitin-specific solute binding protein from Vibrio harveyi co-crystalized with chitotetraose. | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Kitaoku, Y, Ubonbal, P, Tran, L.T, Robinson, R.C, Suginta, W. | | Deposit date: | 2021-03-09 | | Release date: | 2021-09-08 | | Last modified: | 2025-03-12 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | A structural model for (GlcNAc) 2 translocation via a periplasmic chitooligosaccharide-binding protein from marine Vibrio bacteria.
J.Biol.Chem., 297, 2021
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3LOJ
 | | Structure of Mycobacterium tuberculosis dUTPase H145A mutant | | Descriptor: | 2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-TRIPHOSPHATE, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Deoxyuridine 5'-triphosphate nucleotidohydrolase, ... | | Authors: | Leveles, I, Harmat, V, Pecsi, I, Lopata, A, Vertessy, B.G, Toth, J. | | Deposit date: | 2010-02-04 | | Release date: | 2010-08-11 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Aromatic stacking between nucleobase and enzyme promotes phosphate ester hydrolysis in dUTPase
Nucleic Acids Res., 38, 2010
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2VJ2
 | | Human Jagged-1, domains DSL and EGFs1-3 | | Descriptor: | D-MALATE, JAGGED-1 | | Authors: | Johnson, S, Cordle, J, Tay, J.Z, Roversi, P, Handford, P.A, Lea, S.M. | | Deposit date: | 2007-12-06 | | Release date: | 2008-07-29 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A Conserved Face of the Jagged/Serrate Dsl Domain is Involved in Notch Trans-Activation and Cis-Inhibition.
Nat.Struct.Mol.Biol., 15, 2008
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