7UN4
 
 | | Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-propyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor | | Descriptor: | 1-{[(9aM)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one, Dual specificity protein phosphatase 10 | | Authors: | Gannam, Z.T.K, Jamali, H, Lolis, E, Anderson, K.S, Ellman, J.A, Bennett, A.M. | | Deposit date: | 2022-04-08 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors.
Eur.J.Med.Chem., 243, 2022
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1G2Z
 | | DIMERIZATION DOMAIN OF HNF-1ALPHA WITH A LEU 13 SELENOMETHIONINE SUBSTITUTION | | Descriptor: | HEPATOCYTE NUCLEAR FACTOR 1-ALPHA | | Authors: | Rose, R.B, Endrizzi, J.A, Cronk, J.D, Holton, J, Alber, T. | | Deposit date: | 2000-10-23 | | Release date: | 2001-01-17 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | High-resolution structure of the HNF-1alpha dimerization domain.
Biochemistry, 39, 2000
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7UMU
 | | Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((5,6-dihydrobenzo[h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor | | Descriptor: | 1-[(benzo[h]quinazolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Dual specificity protein phosphatase 10 | | Authors: | Gannam, Z.T.K, Jamali, H, Lolis, E, Anderson, K.S, Ellman, J.A, Bennett, A.M. | | Deposit date: | 2022-04-07 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors.
Eur.J.Med.Chem., 243, 2022
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1GNX
 | | b-glucosidase from Streptomyces sp | | Descriptor: | BETA-GLUCOSIDASE, SULFATE ION, beta-D-fructofuranose-(2-1)-alpha-D-glucopyranose | | Authors: | Guasch, A, Perez-Pons, J.A, Vallmitjana, M, Querol, E, Coll, M. | | Deposit date: | 2001-10-10 | | Release date: | 2002-10-17 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Beta-Glucosidase from Streptomyces
To be Published
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7T6C
 | | E. coli dihydroorotate dehydrogenase bound to the ubiquinone surrogate DCIP | | Descriptor: | 2,6-bis(chloranyl)-4-[(4-hydroxyphenyl)amino]phenol, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, Dihydroorotate dehydrogenase (quinone), ... | | Authors: | Horwitz, S.M, Ambarian, J.A, Davis, K.M. | | Deposit date: | 2021-12-13 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Structural insights into inhibition of the drug target dihydroorotate dehydrogenase by bacterial hydroxyalkylquinolines.
Rsc Chem Biol, 3, 2022
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7T5K
 | | E. coli dihydroorotate dehydrogenase bound to the inhibitor HQNO | | Descriptor: | 2-HEPTYL-4-HYDROXY QUINOLINE N-OXIDE, Dihydroorotate dehydrogenase (quinone), FLAVIN MONONUCLEOTIDE, ... | | Authors: | Horwitz, S.M, Ambarian, J.A, Davis, K.M. | | Deposit date: | 2021-12-12 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structural insights into inhibition of the drug target dihydroorotate dehydrogenase by bacterial hydroxyalkylquinolines.
Rsc Chem Biol, 3, 2022
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7T6H
 | | E. coli dihydroorotate dehydrogenase | | Descriptor: | Dihydroorotate dehydrogenase (quinone), FLAVIN MONONUCLEOTIDE, OROTIC ACID | | Authors: | Horwitz, S.M, Ambarian, J.A, Davis, K.M. | | Deposit date: | 2021-12-13 | | Release date: | 2022-03-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Structural insights into inhibition of the drug target dihydroorotate dehydrogenase by bacterial hydroxyalkylquinolines.
Rsc Chem Biol, 3, 2022
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7T5Y
 | | E. coli dihydroorotate dehydrogenase bound to the inhibitor HMNQ | | Descriptor: | 3-methyl-2-[(2E)-non-2-en-1-yl]quinolin-4(1H)-one, Dihydroorotate dehydrogenase (quinone), FLAVIN MONONUCLEOTIDE, ... | | Authors: | Horwitz, S.M, Ambarian, J.A, Davis, K.M. | | Deposit date: | 2021-12-13 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Structural insights into inhibition of the drug target dihydroorotate dehydrogenase by bacterial hydroxyalkylquinolines.
Rsc Chem Biol, 3, 2022
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7ULW
 | | CryoEM structure of human LACTB filament | | Descriptor: | Serine beta-lactamase-like protein LACTB, mitochondrial | | Authors: | Bennett, J.A, Steward, L.R, Aydin, H. | | Deposit date: | 2022-04-05 | | Release date: | 2022-12-07 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | The structure of the human LACTB filament reveals the mechanisms of assembly and membrane binding.
Plos Biol., 20, 2022
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1GUT
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1H2G
 | | Altered substrate specificity mutant of penicillin acylase | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, PENICILLIN G ACYLASE ALPHA SUBUNIT, ... | | Authors: | McVey, C.E, Morillas, M, Brannigan, J.A, Ladurner, A.G, Forney, L.J, Virden, R. | | Deposit date: | 2002-08-08 | | Release date: | 2003-07-17 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Mutations of Penicillin Acylase Residue B71 Extend Substrate Specificity by Decreasing Steric Constraints for Substrate Binding
Biochem.J., 371, 2003
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7U2U
 | | CRYSTAL STRUCTURE OF HIV-1 INTEGRASE COMPLEXED WITH Compound-2a AKA (2S)-2-(TERT-BUTOXY)-2-[7-(4,4-DIMETHYLPIPE RIDIN-1-YL)-8-{4-[2-(4-FLUOROPHENYL)ETHOXY]PHENYL}-2,5-DIM ETHYLIMIDAZO[1,2-A]PYRIDIN-6-YL]ACETIC ACID | | Descriptor: | (2S)-tert-butoxy[(4S)-7-(4,4-dimethylpiperidin-1-yl)-8-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]acetic acid, Integrase, SULFATE ION | | Authors: | Khan, J.A, lewis, H, Kish, K. | | Deposit date: | 2022-02-24 | | Release date: | 2022-06-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.839 Å) | | Cite: | Scaffold modifications to the 4-(4,4-dimethylpiperidinyl) 2,6-dimethylpyridinyl class of HIV-1 allosteric integrase inhibitors.
Bioorg.Med.Chem., 67, 2022
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7TRB
 | | CRYSTAL STRUCTURE OF FARNESOID X-ACTIVATED RECEPTOR COMPLEXED WITH COMPOUND-32 AKA (1S,3S)-N-({4-[5-(2-FLUOROPR OPAN-2-YL)-1,2,4-OXADIAZOL-3-YL]BICYCLO[2.2.2]OCTAN-1-YL}M ETHYL)-3-HYDROXY-N-[4'-(2-HYDROXYPROPAN-2-YL)-[1,1'-BIPHEN YL]-3-YL]-3-(TRIFLUOROMETHYL)CYCLOBUTANE-1-CARBOXAMIDE | | Descriptor: | (1s,3s)-N-({4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octan-1-yl}methyl)-3-hydroxy-N-[4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]-3-(trifluoromethyl)cyclobutane-1-carboxamide, Bile acid receptor, co-activator | | Authors: | Khan, J.A, Ruzanov, M. | | Deposit date: | 2022-01-28 | | Release date: | 2022-06-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of BMS-986339, a Pharmacologically Differentiated Farnesoid X Receptor Agonist for the Treatment of Nonalcoholic Steatohepatitis.
J.Med.Chem., 65, 2022
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1GUO
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1GUS
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7UC6
 | | Stat5a Core in complex with Compound 12 | | Descriptor: | N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(4-bromophenyl)-N,N-dimethyl-beta-alaninamide, Signal transducer and activator of transcription 5A | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2022-03-16 | | Release date: | 2023-02-15 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (3.101 Å) | | Cite: | Discovery of a Potent and Selective STAT5 PROTAC Degrader with Strong Antitumor Activity In Vivo in Acute Myeloid Leukemia.
J.Med.Chem., 66, 2023
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7UBT
 | | Stat5a Core in complex with Compound 18 | | Descriptor: | GLYCEROL, N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(1,3-benzothiazol-5-yl)-N,N-dimethyl-beta-alaninamide, Signal transducer and activator of transcription 5A | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2022-03-15 | | Release date: | 2023-02-15 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.352 Å) | | Cite: | Discovery of a Potent and Selective STAT5 PROTAC Degrader with Strong Antitumor Activity In Vivo in Acute Myeloid Leukemia.
J.Med.Chem., 66, 2023
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7UC7
 | | Stat5a Core in complex with Compound 17 | | Descriptor: | GLYCEROL, N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(1-benzofuran-5-yl)-N,N-dimethyl-beta-alaninamide, Signal transducer and activator of transcription 5A | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2022-03-16 | | Release date: | 2023-02-15 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.102 Å) | | Cite: | Discovery of a Potent and Selective STAT5 PROTAC Degrader with Strong Antitumor Activity In Vivo in Acute Myeloid Leukemia.
J.Med.Chem., 66, 2023
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1GUN
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7U0Y
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7U4O
 | | Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-propyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor | | Descriptor: | 3,3-dimethyl-1-{[(9aM)-9-propyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one, Dual specificity protein phosphatase 10 | | Authors: | Gannam, Z.T.K, Jamali, H, Lolis, E, Anderson, K.S, Ellman, J.A, Bennett, A.M. | | Deposit date: | 2022-02-28 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors.
Eur.J.Med.Chem., 243, 2022
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1GUG
 | | MopII from Clostridium pasteurianum complexed with tungstate | | Descriptor: | CHLORIDE ION, MOLYBDATE BINDING PROTEIN II, SODIUM ION, ... | | Authors: | Schuettelkopf, A.W, Harrison, J.A, Hunter, W.N. | | Deposit date: | 2002-01-25 | | Release date: | 2002-02-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Passive Acquisition of Ligand by the Mopii Molbindin from Clostridium Pasteurianum: Structures of Apo and Oxyanion-Bound Forms
J.Biol.Chem., 277, 2002
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7UJA
 | | Cryo-EM structure of Human respiratory syncytial virus F variant (construct pXCS847A) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, AM14 Fab heavy chain, AM14 Fab light chain, ... | | Authors: | Lees, J.A, Ammirati, M, Han, S. | | Deposit date: | 2022-03-30 | | Release date: | 2023-04-19 | | Last modified: | 2023-05-10 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Rational design of a highly immunogenic prefusion-stabilized F glycoprotein antigen for a respiratory syncytial virus vaccine.
Sci Transl Med, 15, 2023
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1H2B
 | | Crystal Structure of the Alcohol Dehydrogenase from the Hyperthermophilic Archaeon Aeropyrum pernix at 1.65A Resolution | | Descriptor: | ALCOHOL DEHYDROGENASE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE (ACIDIC FORM), OCTANOIC ACID (CAPRYLIC ACID), ... | | Authors: | Guy, J.E, Isupov, M.N, Littlechild, J.A. | | Deposit date: | 2002-08-02 | | Release date: | 2003-08-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | The structure of an alcohol dehydrogenase from the hyperthermophilic archaeon Aeropyrum pernix.
J.Mol.Biol., 331, 2003
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1YTS
 | | A LIGAND-INDUCED CONFORMATIONAL CHANGE IN THE YERSINIA PROTEIN TYROSINE PHOSPHATASE | | Descriptor: | SULFATE ION, YERSINIA PROTEIN TYROSINE PHOSPHATASE | | Authors: | Schubert, H.L, Stuckey, J.A, Fauman, E.B, Dixon, J.E, Saper, M.A. | | Deposit date: | 1995-04-07 | | Release date: | 1995-07-10 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A ligand-induced conformational change in the Yersinia protein tyrosine phosphatase.
Protein Sci., 4, 1995
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