6Y2I
 
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7ONY
 | | Crystal structure of PBP3 from P. aeruginosa | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Freischem, S, Grimm, I, Weiergraeber, O.H. | | Deposit date: | 2021-05-26 | | Release date: | 2021-08-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Interaction Mode of the Novel Monobactam AIC499 Targeting Penicillin Binding Protein 3 of Gram-Negative Bacteria.
Biomolecules, 11, 2021
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7ONO
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7ONK
 | | Crystal structure of PBP3 from P. aeruginosa in complex with AIC499 | | Descriptor: | (2S)-2-[(Z)-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2S)-3-methyl-1-oxidanylidene-3-(sulfooxyamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxy-3-[4-[N-[(3R)-piperidin-3-yl]carbamimidoyl]phenoxy]propanoic acid, CHLORIDE ION, GLYCEROL, ... | | Authors: | Freischem, S, Grimm, I, Weiergraeber, O.H. | | Deposit date: | 2021-05-25 | | Release date: | 2021-08-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Interaction Mode of the Novel Monobactam AIC499 Targeting Penicillin Binding Protein 3 of Gram-Negative Bacteria.
Biomolecules, 11, 2021
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7ONX
 | | Crystal structure of PBP3 from P. aeruginosa | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, Peptidoglycan D,D-transpeptidase FtsI | | Authors: | Freischem, S, Grimm, I, Weiergraeber, O.H. | | Deposit date: | 2021-05-26 | | Release date: | 2021-08-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Interaction Mode of the Novel Monobactam AIC499 Targeting Penicillin Binding Protein 3 of Gram-Negative Bacteria.
Biomolecules, 11, 2021
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7ONZ
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7ONW
 | | Crystal structure of PBP3 from E. coli in complex with AIC499 | | Descriptor: | (2S)-2-[(Z)-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2S)-3-methyl-1-oxidanylidene-3-(sulfooxyamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxy-3-[4-[N-[(3R)-piperidin-3-yl]carbamimidoyl]phenoxy]propanoic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, PHOSPHATE ION, ... | | Authors: | Freischem, S, Grimm, I, Weiergraeber, O.H. | | Deposit date: | 2021-05-26 | | Release date: | 2021-08-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Interaction Mode of the Novel Monobactam AIC499 Targeting Penicillin Binding Protein 3 of Gram-Negative Bacteria.
Biomolecules, 11, 2021
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7ONN
 | | Crystal structure of PBP3 transpeptidase domain from E. coli in complex with AIC499 | | Descriptor: | (2S)-2-[(Z)-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2S)-3-methyl-1-oxidanylidene-3-(sulfooxyamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxy-3-[4-[N-[(3R)-piperidin-3-yl]carbamimidoyl]phenoxy]propanoic acid, DODECAETHYLENE GLYCOL, Peptidoglycan D,D-transpeptidase FtsI | | Authors: | Freischem, S, Grimm, I, Weiergraeber, O.H. | | Deposit date: | 2021-05-25 | | Release date: | 2021-08-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Interaction Mode of the Novel Monobactam AIC499 Targeting Penicillin Binding Protein 3 of Gram-Negative Bacteria.
Biomolecules, 11, 2021
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5L31
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5L32
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7AEX
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8TGD
 | | STX-478, a Mutant-Selective, Allosteric Inhibitor bound to H1047R PI3Kalpha | | Descriptor: | 1,2-ETHANEDIOL, N-(2-aminopyrimidin-5-yl)-N'-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea, N~2~-{(4S,11aP)-2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-alaninamide, ... | | Authors: | Hilbert, B, Brooijmans, N, Buckbinder, L, St.Jean Jr, D.J. | | Deposit date: | 2023-07-12 | | Release date: | 2023-09-06 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.928 Å) | | Cite: | STX-478, a Mutant-Selective, Allosteric PI3K alpha Inhibitor Spares Metabolic Dysfunction and Improves Therapeutic Response in PI3K alpha-Mutant Xenografts.
Cancer Discov, 13, 2023
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8TDU
 | | STX-478, a Mutant-Selective, Allosteric Inhibitor bound to PI3Kalpha | | Descriptor: | N-(2-aminopyrimidin-5-yl)-N'-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea, N~2~-{(4S,11aP)-2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-alaninamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | Authors: | Hilbert, B.J, Brooijmans, N, Buckbinder, L, St.Jean Jr, D.J. | | Deposit date: | 2023-07-05 | | Release date: | 2023-09-06 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.11 Å) | | Cite: | STX-478, a Mutant-Selective, Allosteric PI3K alpha Inhibitor Spares Metabolic Dysfunction and Improves Therapeutic Response in PI3K alpha-Mutant Xenografts.
Cancer Discov, 13, 2023
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8A39
 | | Crystal Structure of PaaX from Escherichia coli W | | Descriptor: | DNA-binding transcriptional repressor of phenylacetic acid degradation, aryl-CoA responsive, GLYCEROL, ... | | Authors: | Molina, R, Alba-Perez, A, Hermoso, J.A. | | Deposit date: | 2022-06-07 | | Release date: | 2023-07-05 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural characterization of PaaX, the main repressor of the phenylacetate degradation pathway in Escherichia coli W: A novel fold of transcription regulator proteins.
Int.J.Biol.Macromol., 254, 2024
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7NY7
 | | Crystal structure of the Capsaspora owczarzaki macroH2A macrodomain in complex with ADP-ribose | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5-DIPHOSPHORIBOSE, Histone macroH2A1.1 | | Authors: | Guberovic, I, Knobloch, G, Basquin, J, Buschbeck, M, Ladurner, A.G. | | Deposit date: | 2021-03-21 | | Release date: | 2021-11-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Evolution of a histone variant involved in compartmental regulation of NAD metabolism.
Nat.Struct.Mol.Biol., 28, 2021
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7NY6
 | | Crystal structure of the Capsaspora owczarzaki macroH2A macrodomain | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Histone macroH2A1.1 | | Authors: | Knobloch, G, Guberovic, I, Basquin, J, Buschbeck, M, Ladurner, A.G. | | Deposit date: | 2021-03-21 | | Release date: | 2021-11-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Evolution of a histone variant involved in compartmental regulation of NAD metabolism.
Nat.Struct.Mol.Biol., 28, 2021
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2W9U
 | | Solution structure of jerdostatin mutant R24K from Trimeresurus jerdonii | | Descriptor: | SHORT DISINTEGRIN JERDOSTATIN | | Authors: | Carbajo, R.J, Sanz, L, Mosulen, S, Calvete, J.J, Pineda-Lucena, A. | | Deposit date: | 2009-01-29 | | Release date: | 2010-03-31 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | NMR Structure and Dynamics of Recombinant Wild-Type and Mutated Jerdostatin, a Selective Inhibitor of Integrin Alpha1 Beta1
Proteins, 79, 2011
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2W9W
 | | Solution structure of jerdostatin mutant R24K from Trimeresurus jerdonii with end C-terminal residues N45G46 deleted | | Descriptor: | SHORT DISINTEGRIN JERDOSTATIN | | Authors: | Carbajo, R.J, Sanz, L, Mosulen, S, Calvete, J.J, Pineda-Lucena, A. | | Deposit date: | 2009-01-29 | | Release date: | 2010-03-31 | | Last modified: | 2024-10-09 | | Method: | SOLUTION NMR | | Cite: | NMR Structure and Dynamics of Recombinant Wild-Type and Mutated Jerdostatin, a Selective Inhibitor of Integrin Alpha1 Beta1
Proteins, 79, 2011
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2W9O
 | | Solution structure of jerdostatin from Trimeresurus jerdonii | | Descriptor: | SHORT DISINTEGRIN JERDOSTATIN | | Authors: | Carbajo, R.J, Sanz, L, Mosulen, S, Calvete, J.J, Pineda-Lucena, A. | | Deposit date: | 2009-01-27 | | Release date: | 2010-03-31 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | NMR Structure and Dynamics of Recombinant Wild-Type and Mutated Jerdostatin, a Selective Inhibitor of Integrin Alpha1 Beta1
Proteins, 79, 2011
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2W9V
 | | Solution structure of jerdostatin from Trimeresurus jerdonii with end C-terminal residues N45G46 deleted | | Descriptor: | SHORT DISINTEGRIN JERDOSTATIN | | Authors: | Carbajo, R.J, Sanz, L, Mosulen, S, Calvete, J.J, Pineda-Lucena, A. | | Deposit date: | 2009-01-29 | | Release date: | 2010-03-31 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | NMR Structure and Dynamics of Recombinant Wild-Type and Mutated Jerdostatin, a Selective Inhibitor of Integrin Alpha1 Beta1
Proteins, 79, 2011
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6Y2J
 | | Crystal structure of M. tuberculosis KasA in complex with 4,4,4-trifluoro-N-(isoquinolin-6-yl)butane-1-sulfonamide | | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 1, 4,4,4-tris(fluoranyl)-~{N}-isoquinolin-6-yl-butane-1-sulfonamide, SODIUM ION, ... | | Authors: | Chung, C. | | Deposit date: | 2020-02-16 | | Release date: | 2020-04-08 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.886 Å) | | Cite: | Exploring the SAR of the beta-Ketoacyl-ACP Synthase Inhibitor GSK3011724A and Optimization around a Genotoxic Metabolite.
Acs Infect Dis., 6, 2020
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3HDL
 | | Crystal Structure of Highly Glycosylated Peroxidase from Royal Palm Tree | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Watanabe, L, Moura, P.R, Bleicher, L, Nascimento, A.S, Zamorano, L.S, Calvete, J.J, Bursakov, S, Roig, M.G, Shnyrov, V.L, Polikarpov, I. | | Deposit date: | 2009-05-07 | | Release date: | 2009-11-24 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal structure and statistical coupling analysis of highly glycosylated peroxidase from royal palm tree (Roystonea regia).
J.Struct.Biol., 169, 2010
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6Y2S
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2JDZ
 | | Crystal structure of recombinant Dioclea guianensis lectin complexed with 5-bromo-4-chloro-3-indolyl-a-D-mannose | | Descriptor: | 5-bromo-4-chloro-1H-indol-3-yl alpha-D-mannopyranoside, CADMIUM ION, CALCIUM ION, ... | | Authors: | Nagano, C.S, Sanz, L, Cavada, B.S, Calvete, J.J. | | Deposit date: | 2007-01-12 | | Release date: | 2007-10-30 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Insights Into the Structural Basis of the Ph-Dependent Dimer-Tetramer Equilibrium Through Crystallographic Analysis of Recombinant Diocleinae Lectins.
Biochem.J., 409, 2008
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2JE7
 | | Crystal structure of recombinant Dioclea guianensis lectin S131H complexed with 5-bromo-4-chloro-3-indolyl-a-D-mannose | | Descriptor: | 5-bromo-4-chloro-1H-indol-3-yl alpha-D-mannopyranoside, CALCIUM ION, LECTIN ALPHA CHAIN, ... | | Authors: | Nagano, C.S, Sanz, L, Cavada, B.S, Calvete, J.J. | | Deposit date: | 2007-01-15 | | Release date: | 2007-10-30 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Insights Into the Structural Basis of the Ph- Dependent Dimer-Tetramer Equilibrium Through Crystallographic Analysis of Recombinant Diocleinae Lectins.
Biochem.J., 409, 2008
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