7K2A
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![BU of 7k2a by Molmil](/molmil-images/mine/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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7K2N
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![BU of 7k2n by Molmil](/molmil-images/mine/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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7K2M
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![BU of 7k2m by Molmil](/molmil-images/mine/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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7K2G
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![BU of 7k2g by Molmil](/molmil-images/mine/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
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![BU of 7k2s by Molmil](/molmil-images/mine/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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7K2J
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![BU of 7k2j by Molmil](/molmil-images/mine/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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7K2C
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![BU of 7k2c by Molmil](/molmil-images/mine/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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7K2P
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![BU of 7k2p by Molmil](/molmil-images/mine/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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7K28
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![BU of 7k28 by Molmil](/molmil-images/mine/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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7K2K
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![BU of 7k2k by Molmil](/molmil-images/mine/7k2k) | Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[BAL-DEETGE] | Descriptor: | BAL-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 (1.98 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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7K2L
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![BU of 7k2l by Molmil](/molmil-images/mine/7k2l) | Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[BAL-NPETGE] | Descriptor: | Kelch-like ECH-associated protein 1, Nrf2 cyclic peptide,c[BAL-NPETGE] | 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 (1.98 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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7K2D
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![BU of 7k2d by Molmil](/molmil-images/mine/7k2d) | Kelch domain of human KEAP1 bound to Nrf2 linear peptide, Ac-GDEETGE-NH2 | Descriptor: | Kelch-like ECH-associated protein 1, Nrf2 linear peptide, Ace-GDEETGE-NH2 | 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 (2.21 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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7K2F
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![BU of 7k2f by Molmil](/molmil-images/mine/7k2f) | Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[GAEETGE] | Descriptor: | Kelch-like ECH-associated protein 1, Nrf2 cyclic peptide,c[GAEETGE] | 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 (2.37 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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7K2R
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![BU of 7k2r by Molmil](/molmil-images/mine/7k2r) | Kelch domain of human KEAP1 bound to Nrf2-based cyclic peptide, c[LhA-DEETGE] | Descriptor: | B3A-ASP-PRO-GLU-THR-GLY-GLU, 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: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.1 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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7K2Q
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![BU of 7k2q by Molmil](/molmil-images/mine/7k2q) | Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[Ahx-DPETGE] | Descriptor: | ACA-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 (2.37 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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7K2I
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![BU of 7k2i by Molmil](/molmil-images/mine/7k2i) | Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[GAPETGE] | Descriptor: | Kelch-like ECH-associated protein 1, Nrf2 cyclic peptide,c[GAPETGE] | 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 (2.42 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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7K29
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![BU of 7k29 by Molmil](/molmil-images/mine/7k29) | Kelch domain of human KEAP1 bound to Nrf2 peptide, LDEETGEAL | Descriptor: | ACE-LEU-ASP-GLU-GLU-THR-GLY-GLU-ALA-LEU-NH2, 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 (2.2 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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7KHO
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![BU of 7kho by Molmil](/molmil-images/mine/7kho) | NicA2 variant N462V in complex with (S)-nicotine | Descriptor: | (S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE, Amine oxidase, FLAVIN-ADENINE DINUCLEOTIDE | Authors: | Tararina, M.A, Allen, K.N. | Deposit date: | 2020-10-21 | Release date: | 2021-02-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Fast Kinetics Reveals Rate-Limiting Oxidation and the Role of the Aromatic Cage in the Mechanism of the Nicotine-Degrading Enzyme NicA2. Biochemistry, 60, 2021
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7KHN
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![BU of 7khn by Molmil](/molmil-images/mine/7khn) | NicA2 variant N462Y/W427Y in complex with (S)-nicotine | Descriptor: | (S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE, Amine oxidase, FLAVIN-ADENINE DINUCLEOTIDE | Authors: | Tararina, M.A, Allen, K.N. | Deposit date: | 2020-10-21 | Release date: | 2021-02-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Fast Kinetics Reveals Rate-Limiting Oxidation and the Role of the Aromatic Cage in the Mechanism of the Nicotine-Degrading Enzyme NicA2. Biochemistry, 60, 2021
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1O03
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![BU of 1o03 by Molmil](/molmil-images/mine/1o03) | Structure of Pentavalent Phosphorous Intermediate of an Enzyme Catalyzed Phosphoryl transfer Reaction observed on cocrystallization with Glucose 6-phosphate | Descriptor: | 1,6-di-O-phosphono-alpha-D-glucopyranose, MAGNESIUM ION, beta-phosphoglucomutase | Authors: | Lahiri, S.D, Zhang, G, Dunaway-Mariano, D, Allen, K.N. | Deposit date: | 2003-02-20 | Release date: | 2003-03-18 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | The pentacovalent phosphorus intermediate of a phosphoryl transfer reaction. Science, 299, 2003
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1O08
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![BU of 1o08 by Molmil](/molmil-images/mine/1o08) | Structure of Pentavalent Phosphorous Intermediate of an Enzyme Catalyzed Phosphoryl transfer Reaction observed on cocrystallization with Glucose 1-phosphate | Descriptor: | 1,6-di-O-phosphono-alpha-D-glucopyranose, MAGNESIUM ION, beta-phosphoglucomutase | Authors: | Lahiri, S.D, Zhang, G, Dunaway-Mariano, D, Allen, K.N. | Deposit date: | 2003-02-20 | Release date: | 2003-03-18 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | The pentacovalent phosphorus intermediate of a phosphoryl transfer reaction. Science, 299, 2003
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4DW8
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![BU of 4dw8 by Molmil](/molmil-images/mine/4dw8) | Crystal structure of a haloacid dehalogenase-like hydrolase (Target EFI-900331) from Bacteroides thetaiotaomicron with bound Na crystal form I | Descriptor: | Haloacid dehalogenase-like hydrolase, SODIUM ION, UNKNOWN LIGAND | Authors: | Vetting, M.W, Wasserman, S.R, Morisco, L.L, Sojitra, S, Allen, K.N, Dunaway-Mariano, D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2012-02-24 | Release date: | 2012-03-28 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.502 Å) | Cite: | Crystal structure of a haloacid dehalogenase-like hydrolase (Target EFI-900331) from Bacteroides thetaiotaomicron with bound Na crystal form I To be Published
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4E38
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![BU of 4e38 by Molmil](/molmil-images/mine/4e38) | Crystal structure of probable keto-hydroxyglutarate-aldolase from Vibrionales bacterium SWAT-3 (Target EFI-502156) | Descriptor: | CHLORIDE ION, Keto-hydroxyglutarate-aldolase/keto-deoxy-phosphogluconate aldolase | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Hillerich, B, Seidel, R.D, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Zencheck, W.D, Imker, H.J, Gerlt, J.A, Allen, K.N, Dunaway-Mariano, D, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2012-03-09 | Release date: | 2012-03-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Crystal structure of probable keto-hydroxyglutarate-aldolase from Vibrionales bacterium SWAT-3 (Target EFI-502156) To be Published
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4DWO
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![BU of 4dwo by Molmil](/molmil-images/mine/4dwo) | Crystal structure of a haloacid dehalogenase-like hydrolase (Target EFI-900331) from Bacteroides thetaiotaomicron with bound Mg crystal form II | Descriptor: | GLYCEROL, Haloacid dehalogenase-like hydrolase, MAGNESIUM ION | Authors: | Vetting, M.W, Wasserman, S.R, Morisco, L.L, Sojitra, S, Allen, K.N, Dunaway-Mariano, D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2012-02-26 | Release date: | 2012-03-28 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystal structure of a haloacid dehalogenase-like hydrolase (Target EFI-900331) from Bacteroides thetaiotaomicron with bound Mg crystal form II To be Published
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4DCC
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![BU of 4dcc by Molmil](/molmil-images/mine/4dcc) | Crystal structure of had family enzyme bt-2542 from bacteroides thetaiotaomicron (target efi-501088) | Descriptor: | CHLORIDE ION, Putative haloacid dehalogenase-like hydrolase, SODIUM ION, ... | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Hillerich, B, Seidel, R.D, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Zencheck, W.D, Imker, H.J, Gerlt, J.A, Allen, K.N, Dunaway-Mariano, D, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2012-01-17 | Release date: | 2012-02-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Crystal Structure of protein Bt-2542 from Bacteroides Thetaiotaomicron (Target Efi-501088) To be Published
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