2XNU
 
 | | Acetylcholine binding protein (AChBP) as template for hierarchical in silico screening procedures to identify structurally novel ligands for the nicotinic receptors | | Descriptor: | 2-(2-(4-PHENYLPIPERIDIN-1-YL)ETHYL)-1H-INDOLE, SOLUBLE ACETYLCHOLINE RECEPTOR | | Authors: | Rucktooa, P, Akdemir, A, deEsch, I, Sixma, T.K. | | Deposit date: | 2010-08-06 | | Release date: | 2011-08-24 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Acetylcholine Binding Protein (Achbp) as Template for Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands for the Nicotinic Receptors.
Bioorg.Med.Chem., 19, 2011
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2WKO
 | | Structure of metal loaded Pathogenic SOD1 Mutant G93A. | | Descriptor: | COPPER (II) ION, IODIDE ION, SUPEROXIDE DISMUTASE [CU-ZN], ... | | Authors: | Antonyuk, S.V, Galaleldeen, A, Strange, R, Whitson, L, Narayana, N, Taylor, A, Schuermann, J.P, Holloway, S.P, Hasnain, S.S, Hart, P.J. | | Deposit date: | 2009-06-16 | | Release date: | 2009-11-24 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Structural and Biophysical Properties of Metal-Free Pathogenic Sod1 Mutants A4V and G93A.
Arch.Biochem.Biophys., 492, 2009
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2Y58
 | | Fragment growing induces conformational changes in acetylcholine- binding protein: A structural and thermodynamic analysis - (Compound 6) | | Descriptor: | CHLORIDE ION, SOLUBLE ACETYLCHOLINE RECEPTOR, SULFATE ION, ... | | Authors: | Rucktooa, P, Edink, E, deEsch, I.J.P, Sixma, T.K. | | Deposit date: | 2011-01-12 | | Release date: | 2011-06-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | Fragment Growing Induces Conformational Changes in Acetylcholine-Binding Protein: A Structural and Thermodynamic Analysis.
J.Am.Chem.Soc., 133, 2011
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2Y57
 | | Fragment growing induces conformational changes in acetylcholine- binding protein: A structural and thermodynamic analysis - (Compound 4) | | Descriptor: | CHLORIDE ION, SOLUBLE ACETYLCHOLINE RECEPTOR, SULFATE ION, ... | | Authors: | Rucktooa, P, Edink, E, deEsch, I.J.P, Sixma, T.K. | | Deposit date: | 2011-01-12 | | Release date: | 2011-06-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Fragment Growing Induces Conformational Changes in Acetylcholine-Binding Protein: A Structural and Thermodynamic Analysis.
J.Am.Chem.Soc., 133, 2011
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2Y56
 | | Fragment growing induces conformational changes in acetylcholine- binding protein: A structural and thermodynamic analysis - (Compound 3) | | Descriptor: | CHLORIDE ION, GLYCEROL, SOLUBLE ACETYLCHOLINE RECEPTOR, ... | | Authors: | Rucktooa, P, Edink, E, deEsch, I.J.P, Sixma, T.K. | | Deposit date: | 2011-01-12 | | Release date: | 2011-06-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.59 Å) | | Cite: | Fragment Growing Induces Conformational Changes in Acetylcholine-Binding Protein: A Structural and Thermodynamic Analysis.
J.Am.Chem.Soc., 133, 2011
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2Y54
 | | Fragment growing induces conformational changes in acetylcholine- binding protein: A structural and thermodynamic analysis - (Fragment 1) | | Descriptor: | CHLORIDE ION, SOLUBLE ACETYLCHOLINE RECEPTOR, SULFATE ION, ... | | Authors: | Rucktooa, P, Edink, E, deEsch, I.J.P, Sixma, T.K. | | Deposit date: | 2011-01-12 | | Release date: | 2011-06-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.65 Å) | | Cite: | Fragment Growing Induces Conformational Changes in Acetylcholine-Binding Protein: A Structural and Thermodynamic Analysis.
J.Am.Chem.Soc., 133, 2011
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2Y3L
 | | Structure of segment MVGGVVIA from the amyloid-beta peptide (Ab, residues 35-42), alternate polymorph 2 | | Descriptor: | AMYLOID BETA A4 PROTEIN | | Authors: | Colletier, J.P, Laganowsky, A, Sawaya, M.R, Eisenberg, D. | | Deposit date: | 2010-12-21 | | Release date: | 2011-11-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Molecular Basis for Amyloid-{Beta} Polymorphism.
Proc.Natl.Acad.Sci.USA, 108, 2011
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2Y29
 | | Structure of segment KLVFFA from the amyloid-beta peptide (Ab, residues 16-21), alternate polymorph III | | Descriptor: | AMYLOID BETA A4 PROTEIN | | Authors: | Colletier, J, Laganowsky, A, Sawaya, M.R, Eisenberg, D. | | Deposit date: | 2010-12-14 | | Release date: | 2011-10-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Molecular Basis for Amyloid-{Beta} Polymorphism.
Proc.Natl.Acad.Sci.USA, 108, 2011
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2Y3K
 | | Structure of segment MVGGVVIA from the amyloid-beta peptide (Ab, residues 35-42), alternate polymorph 1 | | Descriptor: | AMYLOID BETA A4 PROTEIN | | Authors: | Colletier, J.P, Laganowsky, A, Sawaya, M.R, Eisenberg, D. | | Deposit date: | 2010-12-21 | | Release date: | 2011-11-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Molecular Basis for Amyloid-{Beta} Polymorphism.
Proc.Natl.Acad.Sci.USA, 108, 2011
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2Y3J
 | | Structure of segment AIIGLM from the amyloid-beta peptide (Ab, residues 30-35) | | Descriptor: | AMYLOID BETA A4 PROTEIN | | Authors: | Colletier, J.P, Laganowsky, A, Sawaya, M.R, Eisenberg, D. | | Deposit date: | 2010-12-21 | | Release date: | 2011-11-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Molecular Basis for Amyloid-{Beta} Polymorphism.
Proc.Natl.Acad.Sci.USA, 108, 2011
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2YEK
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7K9A
 | | Crystal Structure of P. aeruginosa LpxC with N-Hydroxyformamide inhibitor | | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, N-hydroxy-N-[(1R)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide, ... | | Authors: | Sacco, M, Chen, Y. | | Deposit date: | 2020-09-29 | | Release date: | 2020-11-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | N-Hydroxyformamide LpxC inhibitors, their in vivo efficacy in a mouse Escherichia coli infection model, and their safety in a rat hemodynamic assay.
Bioorg.Med.Chem., 28, 2020
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7K2B
 | | Kelch domain of human KEAP1 bound to Nrf2 peptide, ADEETGEFA | | Descriptor: | ACE-ALA-ASP-GLU-GLU-THR-GLY-GLU-PHE-ALA-NH2, Kelch-like ECH-associated protein 1 | | Authors: | Muellers, S.N, Allen, K.N. | | Deposit date: | 2020-09-08 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning.
J.Am.Chem.Soc., 143, 2021
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7K2O
 | | Kelch domain of human KEAP1 bound to Nrf2-based cyclic peptide, c[GABA-DPETGE] | | Descriptor: | (ABU)DPETGE, Kelch-like ECH-associated protein 1 | | Authors: | Muellers, S.N, Allen, K.N. | | Deposit date: | 2020-09-08 | | Release date: | 2021-04-07 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning.
J.Am.Chem.Soc., 143, 2021
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7K2H
 | | Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[GDPETGE] | | Descriptor: | GLY-ASP-PRO-GLU-THR-GLY-GLU, Kelch-like ECH-associated protein 1 | | Authors: | Muellers, S.N, Allen, K.N. | | Deposit date: | 2020-09-08 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning.
J.Am.Chem.Soc., 143, 2021
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7K2E
 | | Kelch domain of human KEAP1 bound to Nrf2-based cyclic peptide, c[GDEETGE] | | Descriptor: | GLY-ASP-GLU-GLU-THR-GLY-GLU, Kelch-like ECH-associated protein 1 | | Authors: | Muellers, S.N, Allen, K.N. | | Deposit date: | 2020-09-08 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning.
J.Am.Chem.Soc., 143, 2021
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7K2A
 | | Kelch domain of human KEAP1 bound to Nrf2 peptide, LDEETGEFA | | Descriptor: | ACE-LEU-ASP-GLU-GLU-THR-GLY-GLU-PHE-ALA-NH2, Kelch-like ECH-associated protein 1 | | Authors: | Muellers, S.N, Allen, K.N. | | Deposit date: | 2020-09-08 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning.
J.Am.Chem.Soc., 143, 2021
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7K2M
 | | Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[GEPETGE] | | Descriptor: | Kelch-like ECH-associated protein 1, Nrf2 cyclic peptide,c[GEPETGE] | | Authors: | Muellers, S.N, Allen, K.N. | | Deposit date: | 2020-09-08 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning.
J.Am.Chem.Soc., 143, 2021
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7K2N
 | | Kelch domain of human KEAP1 bound to Nrf2-based cyclic peptide, c[BAL-DEETGE] | | Descriptor: | (BAL)DPETGE, Kelch-like ECH-associated protein 1, SULFATE ION | | Authors: | Muellers, S.N, Allen, K.N. | | Deposit date: | 2020-09-08 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning.
J.Am.Chem.Soc., 143, 2021
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7K2J
 | | Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[GDPEAGE] | | Descriptor: | Kelch-like ECH-associated protein 1, Nrf2 cyclic peptide,c[GDPEAGE] | | Authors: | Muellers, S.N, Allen, K.N. | | Deposit date: | 2020-09-08 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning.
J.Am.Chem.Soc., 143, 2021
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7K2G
 | | Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[GDEEAGE] | | Descriptor: | GLY-ASP-GLU-GLU-ALA-GLY-GLU, Kelch-like ECH-associated protein 1 | | Authors: | Muellers, S.N, Allen, K.N. | | Deposit date: | 2020-09-08 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning.
J.Am.Chem.Soc., 143, 2021
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7K2S
 | | Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[DhA-GDPETGE] | | Descriptor: | B3A-ASP-PRO-GLU-THR-GLY-GLU, Kelch-like ECH-associated protein 1 | | Authors: | Muellers, S.N, Allen, K.N. | | Deposit date: | 2020-09-08 | | Release date: | 2021-04-07 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning.
J.Am.Chem.Soc., 143, 2021
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7K2C
 | | Kelch domain of human KEAP1 bound to Nrf2 peptide, ADEETGEAA | | Descriptor: | Kelch-like ECH-associated protein 1, Nrf2 peptide,ADEETGEAA, SULFATE ION | | Authors: | Muellers, S.N, Allen, K.N. | | Deposit date: | 2020-09-08 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning.
J.Am.Chem.Soc., 143, 2021
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7K28
 | | Kelch domain of human KEAP1 bound to Nrf2 peptide, ADEETGEFL | | Descriptor: | Kelch-like ECH-associated protein 1, Nrf2 peptide,ADEETGEFL | | Authors: | Muellers, S.N, Allen, K.N. | | Deposit date: | 2020-09-08 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning.
J.Am.Chem.Soc., 143, 2021
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7K2P
 | | Kelch domain of human KEAP1 bound to Nrf2-based cyclic peptide, c[AVA-DPETGE] | | Descriptor: | (DAV)DPETGE, Kelch-like ECH-associated protein 1 | | Authors: | Muellers, S.N, Allen, K.N. | | Deposit date: | 2020-09-08 | | Release date: | 2021-04-07 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning.
J.Am.Chem.Soc., 143, 2021
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