5CPH
 
 | | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment | | Descriptor: | (3E)-3-(pyridin-3-ylmethylidene)-1,3-dihydro-2H-indol-2-one, (4S)-2-METHYL-2,4-PENTANEDIOL, DNA gyrase subunit B, ... | | Authors: | Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C, Mesleh, M, Cross, J.B, Zhang, J, Yang, Q, Lippa, B, Ryan, M.D. | | Deposit date: | 2015-07-21 | | Release date: | 2016-02-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB.
Bioorg.Med.Chem.Lett., 26, 2016
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4D0C
 | | COMPLEX OF A B21 CHICKEN MHC CLASS I MOLECULE AND A 10MER CHICKEN PEPTIDE | | Descriptor: | 1,2-ETHANEDIOL, 10MER PEPTIDE, BETA-2-MICROGLOBULIN, ... | | Authors: | Chappell, P.E, Roversi, P, Harrison, M.C, Mears, L.E, Kaufman, J.F, Lea, S.M. | | Deposit date: | 2014-04-25 | | Release date: | 2015-05-06 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Expression levels of MHC class I molecules are inversely correlated with promiscuity of peptide binding.
Elife, 4, 2015
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6UHZ
 | | WDR5 in complex with Myc site fragment inhibitor | | Descriptor: | 1-cyclohexyl-1H-benzotriazole-5-carboxylic acid, WDR5 | | Authors: | Wang, F, Fesik, S.w. | | Deposit date: | 2019-09-29 | | Release date: | 2020-04-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.258 Å) | | Cite: | Discovery of WD Repeat-Containing Protein 5 (WDR5)-MYC Inhibitors Using Fragment-Based Methods and Structure-Based Design.
J.Med.Chem., 63, 2020
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5A4E
 | | DYRK1A in complex with methoxy benzothiazole fragment | | Descriptor: | DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION-REGULATED KINASE 1A, N-(5-methoxy-1,3-benzothiazol-2-yl)ethanamide | | Authors: | Rothweiler, U. | | Deposit date: | 2015-06-08 | | Release date: | 2016-06-29 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Probing the ATP-Binding Pocket of Protein Kinase Dyrk1A with Benzothiazole Fragment Molecules
J.Med.Chem., 59, 2016
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6UM4
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6UKY
 | | STING C-terminal Domain Complexed with Non-cyclic Dinucleotide Compound 12 | | Descriptor: | 4-(6-{3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-4-yl]propyl}-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid, fusion protein of Ubiquitin-like protein SMT3 and Stimulator of interferon protein c-terminal domain | | Authors: | Lesburg, C.A. | | Deposit date: | 2019-10-06 | | Release date: | 2020-08-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | An orally available non-nucleotide STING agonist with antitumor activity.
Science, 369, 2020
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1O44
 | | Crystal structure of sh2 in complex with ru85052 | | Descriptor: | 2-{4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-CARBOXY-PHENYL}-MALONIC ACID, PROTO-ONCOGENE TYROSINE-PROTEIN KINASE SRC | | Authors: | Lange, G, Loenze, P, Liesum, A. | | Deposit date: | 2003-06-15 | | Release date: | 2004-02-17 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Requirements for specific binding of low affinity inhibitor fragments to the SH2 domain of (pp60)Src are identical to those for high affinity binding of full length inhibitors.
J.Med.Chem., 46, 2003
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4ZTR
 | | Human Aurora A catalytic domain bound to FK1141 | | Descriptor: | 6-({4-[(Z)-{(2Z)-2-[(4-ethylphenyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene}methyl]pyridin-2-yl}amino)pyridine-3-carboxylic acid, Aurora kinase A | | Authors: | Marcaida, M.J, Kilchmann, F, Schick, T, Reymond, J.L. | | Deposit date: | 2015-05-15 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Discovery of a Selective Aurora A Kinase Inhibitor by Virtual Screening.
J.Med.Chem., 59, 2016
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5E3B
 | | Structure of macrodomain protein from Streptomyces coelicolor | | Descriptor: | 1,2-ETHANEDIOL, Macrodomain protein, SODIUM ION | | Authors: | Lalic, J, Posavec Marjanovic, M, Perina, D, Sabljic, I, Zaja, R, Plese, B, Imesek, M, Bucca, G, Ahel, M, Cetkovic, H, Luic, M, Mikoc, A, Ahel, I. | | Deposit date: | 2015-10-02 | | Release date: | 2016-09-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Disruption of Macrodomain Protein SCO6735 Increases Antibiotic Production in Streptomyces coelicolor.
J.Biol.Chem., 291, 2016
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5XXS
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7NC9
 | | Glutathione-S-transferase GliG mutant H26N | | Descriptor: | 1,2-ETHANEDIOL, Glutathione S-transferase GliG | | Authors: | Groll, M, Huber, E.M. | | Deposit date: | 2021-01-28 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Structural and Mechanistic Insights into C-S Bond Formation in Gliotoxin.
Angew.Chem.Int.Ed.Engl., 60, 2021
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1O48
 | | CRYSTAL STRUCTURE OF SH2 IN COMPLEX WITH RU85053. | | Descriptor: | 5-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-CARBOXYMETHYL-BENZOIC ACID, PROTO-ONCOGENE TYROSINE-PROTEIN KINASE SRC | | Authors: | Lange, G, Loenze, P, Liesum, A. | | Deposit date: | 2003-06-15 | | Release date: | 2004-02-17 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Requirements for specific binding of low affinity inhibitor fragments to the SH2 domain of (pp60)Src are identical to those for high affinity binding of full length inhibitors.
J.Med.Chem., 46, 2003
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7NCD
 | | Glutathione-S-transferase GliG mutant N27D | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Glutathione S-transferase GliG, ... | | Authors: | Groll, M, Huber, E.M. | | Deposit date: | 2021-01-28 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structural and Mechanistic Insights into C-S Bond Formation in Gliotoxin.
Angew.Chem.Int.Ed.Engl., 60, 2021
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3O8T
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1NZF
 | | T4 phage BGT-D100A mutant in complex with UDP-glucose: Form II | | Descriptor: | CHLORIDE ION, DNA beta-glycosyltransferase, GLYCEROL, ... | | Authors: | Lariviere, L, Morera, S. | | Deposit date: | 2003-02-17 | | Release date: | 2003-09-09 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structures of the T4 phage beta-glucosyltransferase and the D100A mutant in complex with
UDP-glucose: glucose binding and identification of the catalytic base for a direct displacement mechanism.
J.Mol.Biol., 330, 2003
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5B27
 | | The 1.02A structure of human FABP3 M20S mutant complexed with palmitic acid | | Descriptor: | Fatty acid-binding protein, heart, PALMITIC ACID, ... | | Authors: | Matsuoka, D, Sugiyama, S, Kakinouchi, K, Niiyama, M, Murata, M, Matsuoka, S. | | Deposit date: | 2016-01-12 | | Release date: | 2017-01-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.02 Å) | | Cite: | The 1.02A structure of human FABP3 M20S mutant complexed with palmitic acid.
To Be Published
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5BPA
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5EAT
 | | 5-EPI-ARISTOLOCHENE SYNTHASE FROM NICOTIANA TABACUM WITH SUBSTRATE ANALOG FARNESYL HYDROXYPHOSPHONATE | | Descriptor: | 1-HYDROXY-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENE PHOSPHONIC ACID, 5-EPI-ARISTOLOCHENE SYNTHASE, MAGNESIUM ION | | Authors: | Starks, C.M, Back, K, Chappell, J, Noel, J.P. | | Deposit date: | 1997-07-24 | | Release date: | 1997-11-12 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural basis for cyclic terpene biosynthesis by tobacco 5-epi-aristolochene synthase.
Science, 277, 1997
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1BEA
 | | BIFUNCTIONAL HAGEMAN FACTOR/AMYLASE INHIBITOR FROM MAIZE | | Descriptor: | BIFUNCTIONAL AMYLASE/SERINE PROTEASE INHIBITOR | | Authors: | Behnke, C.A, Yee, V.C, Le Trong, I, Pedersen, L.C, Stenkamp, R.E, Kim, S.S, Reeck, G.R, Teller, D.C. | | Deposit date: | 1998-05-13 | | Release date: | 1998-08-12 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural determinants of the bifunctional corn Hageman factor inhibitor: x-ray crystal structure at 1.95 A resolution.
Biochemistry, 37, 1998
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3MVP
 | | The Crystal Structure of a TetR/AcrR transcriptional regulator from Streptococcus mutans to 1.85A | | Descriptor: | TetR/AcrR transcriptional regulator | | Authors: | Stein, A.J, Xu, X, Cui, H, Chin, S, Savchenko, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2010-05-04 | | Release date: | 2010-05-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | The Crystal Structure of a TetR/AcrR transcriptional regulator from Streptococcus mutans to 1.85A
To be Published
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7NNH
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3KA0
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1BEY
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1BII
 | | THE CRYSTAL STRUCTURE OF H-2DD MHC CLASS I IN COMPLEX WITH THE HIV-1 DERIVED PEPTIDE P18-110 | | Descriptor: | BETA-2 MICROGLOBULIN, DECAMERIC PEPTIDE, MHC CLASS I H-2DD | | Authors: | Achour, A, Persson, K, Harris, R.A, Sundback, J, Sentman, C.L, Lindqvist, Y, Schneider, G, Karre, K. | | Deposit date: | 1998-06-11 | | Release date: | 1998-10-14 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The crystal structure of H-2Dd MHC class I complexed with the HIV-1-derived peptide P18-I10 at 2.4 A resolution: implications for T cell and NK cell recognition.
Immunity, 9, 1998
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5EK5
 | | STRUCTURAL CHARACTERIZATION OF IRMA FROM ESCHERICHIA COLI | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, FORMIC ACID, ... | | Authors: | Heras, B, Moriel, D.G, Paxman, J.J, Schembri, M.A. | | Deposit date: | 2015-11-03 | | Release date: | 2016-03-09 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Molecular and Structural Characterization of a Novel Escherichia coli Interleukin Receptor Mimic Protein.
Mbio, 7, 2016
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