6BPT
| Crystal structure of ferrous form of the uncrosslinked F2-Tyr157 human cysteine dioxygenase | Descriptor: | Cysteine dioxygenase type 1, FE (II) ION, GLYCEROL, ... | Authors: | Liu, A, Li, J, Shin, I. | Deposit date: | 2017-11-26 | Release date: | 2018-07-04 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.402 Å) | Cite: | Cleavage of a carbon-fluorine bond by an engineered cysteine dioxygenase. Nat. Chem. Biol., 14, 2018
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6BPW
| Crystal structure of ferrous form of the Cl2-Tyr157 human cysteine dioxygenase with both uncrosslinked and crosslinked cofactor | Descriptor: | Cysteine dioxygenase type 1, FE (II) ION, GLYCEROL, ... | Authors: | Liu, A, Li, J, Shin, I. | Deposit date: | 2017-11-26 | Release date: | 2018-07-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Cleavage of a carbon-fluorine bond by an engineered cysteine dioxygenase. Nat. Chem. Biol., 14, 2018
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6BPR
| Crystal structure of cysteine, nitric oxide-bound ferrous form of the uncrosslinked F2-Tyr157 human cysteine dioxygenase | Descriptor: | CYSTEINE, Cysteine dioxygenase type 1, FE (III) ION, ... | Authors: | Liu, A, Li, J, Shin, I. | Deposit date: | 2017-11-26 | Release date: | 2019-04-17 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Probing the Cys-Tyr Cofactor Biogenesis in Cysteine Dioxygenase by the Genetic Incorporation of Fluorotyrosine. Biochemistry, 58, 2019
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7KQR
| A 1.89-A resolution substrate-bound crystal structure of heme-dependent tyrosine hydroxylase from S. sclerotialus | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Heme-dependent L-tyrosine hydroxylase, ... | Authors: | Wang, Y, Shin, I, Liu, A. | Deposit date: | 2020-11-17 | Release date: | 2021-03-31 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Molecular Rationale for Partitioning between C-H and C-F Bond Activation in Heme-Dependent Tyrosine Hydroxylase. J.Am.Chem.Soc., 143, 2021
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8TDQ
| SFX-XFEL structure of CYP121 cocrystallized with substrate cYY | Descriptor: | (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Nguyen, R.C, Dasgupta, M, Bhowmick, A, Kern, J.F, Liu, A. | Deposit date: | 2023-07-04 | Release date: | 2023-11-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | In Situ Structural Observation of a Substrate- and Peroxide-Bound High-Spin Ferric-Hydroperoxo Intermediate in the P450 Enzyme CYP121. J.Am.Chem.Soc., 145, 2023
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8TDP
| Time-resolved SFX-XFEL crystal structure of CYP121 bound with cYY reacted with peracetic acid for 200 milliseconds | Descriptor: | (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione, HYDROGEN PEROXIDE, Mycocyclosin synthase, ... | Authors: | Nguyen, R.C, Dasgupta, M, Bhowmick, A, Kern, J.F, Liu, A. | Deposit date: | 2023-07-04 | Release date: | 2023-11-22 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | In Situ Structural Observation of a Substrate- and Peroxide-Bound High-Spin Ferric-Hydroperoxo Intermediate in the P450 Enzyme CYP121. J.Am.Chem.Soc., 145, 2023
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7KQS
| A 1.68-A resolution 3-fluoro-L-tyrosine bound crystal structure of heme-dependent tyrosine hydroxylase | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-FLUOROTYROSINE, ... | Authors: | Wang, Y, Liu, A. | Deposit date: | 2020-11-17 | Release date: | 2021-03-31 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.677 Å) | Cite: | Molecular Rationale for Partitioning between C-H and C-F Bond Activation in Heme-Dependent Tyrosine Hydroxylase. J.Am.Chem.Soc., 143, 2021
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7KQT
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6CDN
| Crystal structure of cysteine-bound ferrous form of the crosslinked Cl-Tyr157 human cysteine dioxygenase | Descriptor: | CYSTEINE, Cysteine dioxygenase type 1, FE (II) ION, ... | Authors: | Liu, A, Li, J, Shin, I. | Deposit date: | 2018-02-08 | Release date: | 2018-07-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.055 Å) | Cite: | Cleavage of a carbon-fluorine bond by an engineered cysteine dioxygenase. Nat. Chem. Biol., 14, 2018
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6CDH
| Crystal structure of ferrous form of the Cl-Tyr157 human cysteine dioxygenase with both uncrosslinked and crosslinked cofactor | Descriptor: | Cysteine dioxygenase type 1, FE (II) ION, GLYCEROL, ... | Authors: | Liu, A, Li, J, Shin, I. | Deposit date: | 2018-02-08 | Release date: | 2018-07-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.821 Å) | Cite: | Cleavage of a carbon-fluorine bond by an engineered cysteine dioxygenase. Nat. Chem. Biol., 14, 2018
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6VDQ
| Crystal structure of SfmD | Descriptor: | 3-methyl-L-tyrosine peroxygenase, HEME C | Authors: | Shin, I, Liu, A. | Deposit date: | 2019-12-27 | Release date: | 2021-03-10 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | A novel catalytic heme cofactor in SfmD with a single thioether bond and a bis -His ligand set revealed by a de novo crystal structural and spectroscopic study. Chem Sci, 12, 2021
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6VDP
| Crystal structure of SfmD truncated variant | Descriptor: | 3-methyl-L-tyrosine peroxygenase, HEME C | Authors: | Shin, I, Liu, A. | Deposit date: | 2019-12-27 | Release date: | 2021-03-10 | Last modified: | 2021-07-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A novel catalytic heme cofactor in SfmD with a single thioether bond and a bis -His ligand set revealed by a de novo crystal structural and spectroscopic study. Chem Sci, 12, 2021
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6VDZ
| Crystal structure of reduced SfmD by soaking with sodium hydrosulfite | Descriptor: | 3-methyl-L-tyrosine peroxygenase, HEME C | Authors: | Shin, I, Liu, A. | Deposit date: | 2019-12-27 | Release date: | 2021-03-10 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | A novel catalytic heme cofactor in SfmD with a single thioether bond and a bis -His ligand set revealed by a de novo crystal structural and spectroscopic study. Chem Sci, 12, 2021
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6VE0
| Crystal structure of reduced SfmD by soaking with sodium hydrosulfite | Descriptor: | 3-methyl-L-tyrosine peroxygenase, HEME C | Authors: | Shin, I, Liu, A. | Deposit date: | 2019-12-27 | Release date: | 2021-03-10 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | A novel catalytic heme cofactor in SfmD with a single thioether bond and a bis -His ligand set revealed by a de novo crystal structural and spectroscopic study. Chem Sci, 12, 2021
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4YD0
| Influenza polymerase basic protein 2 (PB2) bound to an azaindole-tetrazole inhibitor | Descriptor: | 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1R,2S,3S,4R)-3-(1H-tetrazol-5-yl)bicyclo[2.2.2]oct-2-yl]pyrimidin-4-amine, Polymerase basic protein 2 | Authors: | Jacobs, M.D. | Deposit date: | 2015-02-20 | Release date: | 2015-04-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | Isosteric replacements of the carboxylic acid of drug candidate VX-787: Effect of charge on antiviral potency and kinase activity of azaindole-based influenza PB2 inhibitors. Bioorg.Med.Chem.Lett., 25, 2015
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5WP2
| 1.44 Angstrom crystal structure of CYP121 from Mycobacterium tuberculosis in complex with substrate and CN | Descriptor: | (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione, CYANIDE ION, Mycocyclosin synthase, ... | Authors: | Fielding, A, Dornevil, K, Liu, A. | Deposit date: | 2017-08-03 | Release date: | 2018-05-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.439 Å) | Cite: | Probing Ligand Exchange in the P450 Enzyme CYP121 from Mycobacterium tuberculosis: Dynamic Equilibrium of the Distal Heme Ligand as a Function of pH and Temperature. J. Am. Chem. Soc., 139, 2017
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4HSJ
| 1.88 angstrom x-ray crystal structure of piconlinic-bound 3-hydroxyanthranilate-3,4-dioxygenase | Descriptor: | 3-hydroxyanthranilate 3,4-dioxygenase, FE (II) ION, PYRIDINE-2-CARBOXYLIC ACID | Authors: | Liu, F, Chen, L, Davis, C.I, Liu, A. | Deposit date: | 2012-10-30 | Release date: | 2015-05-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.883 Å) | Cite: | An Iron Reservoir to the Catalytic Metal: THE RUBREDOXIN IRON IN AN EXTRADIOL DIOXYGENASE. J.Biol.Chem., 290, 2015
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6N43
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6N42
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7K12
| ACMSD in complex with diflunisal | Descriptor: | 2-amino-3-carboxymuconate 6-semialdehyde decarboxylase, 5-(2,4-DIFLUOROPHENYL)-2-HYDROXY-BENZOIC ACID, CITRIC ACID, ... | Authors: | Yang, Y, Liu, A. | Deposit date: | 2020-09-07 | Release date: | 2021-01-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Diflunisal Derivatives as Modulators of ACMS Decarboxylase Targeting the Tryptophan-Kynurenine Pathway. J.Med.Chem., 64, 2021
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7K13
| ACMSD in complex with diflunisal derivative 14 | Descriptor: | 2-amino-3-carboxymuconate 6-semialdehyde decarboxylase, 2-hydroxy-5-(thiophen-3-yl)benzoic acid, ZINC ION | Authors: | Yang, Y, Liu, A. | Deposit date: | 2020-09-07 | Release date: | 2021-01-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Diflunisal Derivatives as Modulators of ACMS Decarboxylase Targeting the Tryptophan-Kynurenine Pathway. J.Med.Chem., 64, 2021
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7KQ2
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7KPZ
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5F79
| Influenza PB2 bound to an azaindole inhibitor | Descriptor: | N-[(1R,3S)-3-({5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl}amino)cyclohexyl]pyrrolidine-1-carboxamide, Polymerase basic protein 2 | Authors: | Jacobs, M.D. | Deposit date: | 2015-12-07 | Release date: | 2016-12-07 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Novel 2-Substituted 7-Azaindole and 7-Azaindazole Analogues as Potential Antiviral Agents for the Treatment of Influenza. ACS Med Chem Lett, 8, 2017
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5BUH
| Influenza PB2 bound to a hydroxymethyl azaindole inhibitor | Descriptor: | N-[(1R,3S)-3-({5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl}amino)cyclohexyl]pyrrolidine-1-carboxamide, Polymerase basic protein 2 | Authors: | Jacobs, M.D. | Deposit date: | 2015-06-03 | Release date: | 2016-06-08 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Novel 2-Substituted 7-Azaindole and 7-Azaindazole Analogues as Potential Antiviral Agents for the Treatment of Influenza. ACS Med Chem Lett, 8, 2017
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