7Q6N
| Structure of WrbA from Salmonella Typhimurium bound to ME0052 | Descriptor: | 2-azanyl-4,6-bis(bromanyl)phenol, FLAVIN MONONUCLEOTIDE, NAD(P)H dehydrogenase (quinone), ... | Authors: | Gabrielsen, M, Beckham, K.S.H, Roe, A.J. | Deposit date: | 2021-11-08 | Release date: | 2022-08-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Crystal structures of WrbA, a spurious target of the salicylidene acylhydrazide inhibitors of type III secretion in Gram-negative pathogens, and verification of improved specificity of next-generation compounds. Microbiology (Reading, Engl.), 168, 2022
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7Q6M
| Structure of WrbA from Yersinia pseudotuberculosis in P1 | Descriptor: | CHLORIDE ION, NAD(P)H dehydrogenase (quinone) | Authors: | Gabrielsen, M, Beckham, K.S.H, Roe, A.J. | Deposit date: | 2021-11-08 | Release date: | 2022-08-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Crystal structures of WrbA, a spurious target of the salicylidene acylhydrazide inhibitors of type III secretion in Gram-negative pathogens, and verification of improved specificity of next-generation compounds. Microbiology (Reading, Engl.), 168, 2022
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3ZRE
| Reduced Thiol peroxidase (Tpx) from yersinia Pseudotuberculosis | Descriptor: | THIOL PEROXIDASE | Authors: | Gabrielsen, M, Zetterstrom, C.E, Wang, D, Elofsson, M, Roe, A.J. | Deposit date: | 2011-06-15 | Release date: | 2012-03-14 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structural Characterisation of Tpx from Yersinia Pseudotuberculosis Reveals Insights Into the Binding of Salicylidene Acylhydrazide Compounds. Plos One, 7, 2012
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3ZRD
| Oxidised Thiol peroxidase (Tpx) from Yersinia pseudotuberculosis | Descriptor: | THIOL PEROXIDASE | Authors: | Gabrielsen, M, Zetterstrom, C.E, Wang, D, Elofsson, M, Roe, A.J. | Deposit date: | 2011-06-15 | Release date: | 2012-03-14 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Structural Characterisation of Tpx from Yersinia Pseudotuberculosis Reveals Insights Into the Binding of Salicylidene Acylhydrazide Compounds. Plos One, 7, 2012
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7Q6O
| Structure of WrbA from Yersinia pseudotuberculosis in C2221 | Descriptor: | CHLORIDE ION, NAD(P)H dehydrogenase (quinone) | Authors: | Gabrielsen, M, Beckham, K.S.H, Roe, A.J. | Deposit date: | 2021-11-08 | Release date: | 2022-08-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Crystal structures of WrbA, a spurious target of the salicylidene acylhydrazide inhibitors of type III secretion in Gram-negative pathogens, and verification of improved specificity of next-generation compounds. Microbiology (Reading, Engl.), 168, 2022
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4AEY
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4AF2
| C61S mutant of thiol peroxidase form E. coli. | Descriptor: | THIOL PEROXIDASE | Authors: | Beckham, K.S.H, Roe, A.J, Byron, O, Gabrielsen, M. | Deposit date: | 2012-01-16 | Release date: | 2012-05-02 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | The Structure of an Orthorhombic Crystal Form of a `Forced Reduced' Thiol Peroxidase Reveals Lattice Formation Aided by the Presence of the Affinity Tag Acta Crystallogr.,Sect.F, 68, 2012
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2XPD
| Reduced Thiol peroxidase (Tpx) from yersinia Pseudotuberculosis | Descriptor: | (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, THIOL PEROXIDASE | Authors: | Gabrielsen, M, Zetterstrom, C.E, Wang, D, Elofsson, M, Roe, A.J. | Deposit date: | 2010-08-26 | Release date: | 2011-06-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural Characterisation of Tpx from Yersinia Pseudotuberculosis Reveals Insights Into the Binding of Salicylidene Acylhydrazide Compounds. Plos One, 7, 2012
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2XPE
| Oxidised Thiol peroxidase (Tpx) from Yersinia pseudotuberculosis | Descriptor: | THIOL PEROXIDASE | Authors: | Gabrielsen, M, Zetterstrom, C.E, Wang, D, Elofsson, M, Roe, A.J. | Deposit date: | 2010-08-26 | Release date: | 2011-08-10 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural Characterisation of Tpx from Yersinia Pseudotuberculosis Reveals Insights Into the Binding of Salicylidene Acylhydrazide Compounds. Plos One, 7, 2012
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2YJH
| Thiol Peroxidase from Yersinia Psuedotuberculosis, inactive mutant C61S | Descriptor: | THIOL PEROXIDASE | Authors: | Beckham, K.S.H, Gabrielsen, M, Wang, D, Roe, A.J. | Deposit date: | 2011-05-19 | Release date: | 2012-03-14 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Structural Characterisation of Tpx from Yersinia Pseudotuberculosis Reveals Insights Into the Binding of Salicylidene Acylhydrazide Compounds. Plos One, 7, 2012
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1OSH
| A Chemical, Genetic, and Structural Analysis of the nuclear bile acid receptor FXR | Descriptor: | Bile acid receptor, METHYL 3-{3-[(CYCLOHEXYLCARBONYL){[4'-(DIMETHYLAMINO)BIPHENYL-4-YL]METHYL}AMINO]PHENYL}ACRYLATE | Authors: | Downes, M, Verdecia, M.A, Roecker, A.J, Hughes, R, Hogenesch, J.B, Kast-Woelbern, H.R, Bowman, M.E, Ferrer, J.-L, Anisfeld, A.M, Edwards, P.A, Rosenfeld, J.M, Alvarez, J.G.A, Noel, J.P, Nicolaou, K.C, Evans, R.M. | Deposit date: | 2003-03-19 | Release date: | 2003-09-23 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A chemical, genetic, and structural analysis of the nuclear bile acid receptor FXR Mol.Cell, 11, 2003
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2Q2Y
| Crystal Structure of KSP in complex with Inhibitor 1 | Descriptor: | 1-{(3R,3AR)-3-[3-(4-ACETYLPIPERAZIN-1-YL)PROPYL]-8-FLUORO-3-PHENYL-3A,4-DIHYDRO-3H-PYRAZOLO[5,1-C][1,4]BENZOXAZIN-2-YL}ETHANONE, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ... | Authors: | Yan, Y. | Deposit date: | 2007-05-29 | Release date: | 2007-09-18 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Kinesin spindle protein (KSP) inhibitors. Part 8: Design and synthesis of 1,4-diaryl-4,5-dihydropyrazoles as potent inhibitors of the mitotic kinesin KSP. Bioorg.Med.Chem.Lett., 17, 2007
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2Q2Z
| Crystal Structure of KSP in Complex with Inhibitor 22 | Descriptor: | 1-[(4R)-4-[3-(4-ACETYLPIPERAZIN-1-YL)PROPYL]-1-(2-FLUORO-5-METHYLPHENYL)-4-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-3-YL]ETHANONE, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ... | Authors: | Yan, Y. | Deposit date: | 2007-05-29 | Release date: | 2007-09-18 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Kinesin spindle protein (KSP) inhibitors. Part 8: Design and synthesis of 1,4-diaryl-4,5-dihydropyrazoles as potent inhibitors of the mitotic kinesin KSP. Bioorg.Med.Chem.Lett., 17, 2007
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6AHC
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4UET
| Diversity in the structures and ligand binding sites among the fatty acid and retinol binding proteins of nematodes revealed by Na-FAR-1 from Necator americanus | Descriptor: | NEMATODE FATTY ACID RETINOID BINDING PROTEIN | Authors: | Rey-Burusco, M.F, Ibanez Shimabukuro, M, Griffiths, K, Cooper, A, Kennedy, M.W, Corsico, B, Smith, B.O, Griffiths, K. | Deposit date: | 2014-12-18 | Release date: | 2015-09-16 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Diversity in the Structures and Ligand Binding Sites of Nematode Fatty Acid and Retinol Binding Proteins Revealed by Na-Far-1 from Necator Americanus. Biochem.J., 471, 2015
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7BVP
| AdhE spirosome in extended conformation | Descriptor: | Aldehyde-alcohol dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ZINC ION | Authors: | Kim, G.J, Song, J.J. | Deposit date: | 2020-04-11 | Release date: | 2020-06-24 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3.45 Å) | Cite: | Aldehyde-alcohol dehydrogenase undergoes structural transition to form extended spirosomes for substrate channeling. Commun Biol, 3, 2020
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4XCP
| Fatty Acid and Retinol binding protein Na-FAR-1 from Necator americanus | Descriptor: | Nematode fatty acid retinoid binding protein, PALMITIC ACID | Authors: | Gabrielsen, M, Rey-Burusco, M.F, Ibanez-Shimabukuro, M, Griffiths, K, Kennedy, M.W, Corsico, B, Smith, B.O. | Deposit date: | 2014-12-18 | Release date: | 2015-09-16 | Last modified: | 2017-08-30 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Diversity in the structures and ligand-binding sites of nematode fatty acid and retinol-binding proteins revealed by Na-FAR-1 from Necator americanus. Biochem.J., 471, 2015
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6I8X
| As-p18, an extracellular fatty acid binding protein | Descriptor: | 1,2-ETHANEDIOL, Fatty acid-binding protein homolog, TRIS(HYDROXYETHYL)AMINOMETHANE, ... | Authors: | Gabrielsen, M, Riboldi-Tunnicliffe, A, Ibanez-Shimabukuro, M, Smith, B.O. | Deposit date: | 2018-11-21 | Release date: | 2019-07-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | As-p18, an extracellular fatty acid binding protein of nematodes, exhibits unusual structural features. Biosci.Rep., 2019
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6I9F
| Solution structure of As-p18 reveals that nematode fatty acid binding proteins exhibit unusual structural features | Descriptor: | Fatty acid-binding protein homolog, OLEIC ACID | Authors: | Ibanez Shimabukuro, M, Rey Burusco, M.F, Kennedy, M.W, Corsico, B, Smith, B.O. | Deposit date: | 2018-11-23 | Release date: | 2019-07-17 | Last modified: | 2024-06-19 | Method: | SOLUTION NMR | Cite: | As-p18, an extracellular fatty acid binding protein of nematodes, exhibits unusual structural features. Biosci.Rep., 2019
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6SCG
| Structure of AdhE form 1 | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Aldehyde-alcohol dehydrogenase, ... | Authors: | Lovering, A.L, Bragginton, E. | Deposit date: | 2019-07-24 | Release date: | 2020-08-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | High-resolution structure of the alcohol dehydrogenase domain of the bifunctional bacterial enzyme AdhE. Acta Crystallogr.,Sect.F, 76, 2020
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6SCI
| Structure of AdhE form 1 | Descriptor: | Aldehyde-alcohol dehydrogenase, FE (III) ION | Authors: | Lovering, A.L, Bragginton, E. | Deposit date: | 2019-07-24 | Release date: | 2020-08-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | High-resolution structure of the alcohol dehydrogenase domain of the bifunctional bacterial enzyme AdhE. Acta Crystallogr.,Sect.F, 76, 2020
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4ZJC
| Structures of the human OX1 orexin receptor bound to selective and dual antagonists | Descriptor: | OLEIC ACID, [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]{(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-1-yl}methanone, human OX1R fusion protein to P.abysii glycogen synthase | Authors: | Yin, J, Brautigam, C.A, Shao, Z, Clark, L, Harrell, C.M, Gotter, A.L, Coleman, P.J, Renger, J.J, Rosenbaum, D.M. | Deposit date: | 2015-04-29 | Release date: | 2016-03-09 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.832 Å) | Cite: | Structure and ligand-binding mechanism of the human OX1 and OX2 orexin receptors. Nat.Struct.Mol.Biol., 23, 2016
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4ZJ8
| Structures of the human OX1 orexin receptor bound to selective and dual antagonists | Descriptor: | OLEIC ACID, [(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone, human OX1R fusion protein to P.abysii glycogen synthase | Authors: | Yin, J, Brautigam, C.A, Shao, Z, Clark, L, Harrell, C.M, Gotter, A.L, Coleman, P, Renger, J.J, Rosenbaum, D.M. | Deposit date: | 2015-04-29 | Release date: | 2016-03-09 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.751 Å) | Cite: | Structure and ligand-binding mechanism of the human OX1 and OX2 orexin receptors. Nat.Struct.Mol.Biol., 23, 2016
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8UTE
| Structure of SARS-Cov2 3CLPro in complex with Compound 27 | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S)-6,6-difluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate | Authors: | Krishnamurthy, H, Zhuang, N, Qiang, D, Wu, Y, Klein, D.J. | Deposit date: | 2023-10-31 | Release date: | 2024-03-06 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic. J.Med.Chem., 67, 2024
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8UPV
| Structure of SARS-Cov2 3CLPro in complex with Compound 33 | Descriptor: | 3C-like proteinase nsp5, methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6R)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate | Authors: | Krishnamurthy, H, Zhuang, N, Qiang, D, Wu, Y, Klein, D.J. | Deposit date: | 2023-10-23 | Release date: | 2024-03-06 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic. J.Med.Chem., 67, 2024
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