6US6
 
 | | Artificial Iron Proteins: Modelling the Active Sites in Non-Heme Dioxygenases | | Descriptor: | ACETATE ION, Streptavidin, {N-(2-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}iron(3+) | | Authors: | Miller, K.R, Paretsky, J.D, Follmer, A.H, Heinisch, T, Mittra, K, Gul, S, Kim, I.-S, Fuller, F.D, Batyuk, A, Sutherlin, K.D, Brewster, A.S, Bhowmick, A, Sauter, N.K, Kern, J, Yano, J, Green, M.T, Ward, T.R, Borovik, A.S. | | Deposit date: | 2019-10-24 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Artificial Iron Proteins: Modeling the Active Sites in Non-Heme Dioxygenases.
Inorg.Chem., 59, 2020
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7LS4
 | | Co-complex CYP46A1 with 9129 (1b) | | Descriptor: | Cholesterol 24-hydroxylase, PROTOPORPHYRIN IX CONTAINING FE, [5,5-dimethyl-3-(2-methylphenyl)-4~{H}-pyrazol-1-yl]-pyridin-4-yl-methanone | | Authors: | Lane, W, Yano, J. | | Deposit date: | 2021-02-17 | | Release date: | 2021-08-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of Soticlestat, a Potent and Selective Inhibitor for Cholesterol 24-Hydroxylase (CH24H).
J.Med.Chem., 64, 2021
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7N3M
 | | Co-complex CYP46A1 with 0431 (compound 17) | | Descriptor: | Cholesterol 24-hydroxylase, N,N-dimethyl-1-[4-(4-methyl-1H-pyrazol-1-yl)pyridin-3-yl]piperidine-4-carboxamide, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Lane, W, Yano, J. | | Deposit date: | 2021-06-01 | | Release date: | 2022-02-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.698 Å) | | Cite: | Discovery of Novel 3-Piperidinyl Pyridine Derivatives as Highly Potent and Selective Cholesterol 24-Hydroxylase (CH24H) Inhibitors.
J.Med.Chem., 65, 2022
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7N3L
 | | Co-complex CYP46A1 with 0420 (compound 6) | | Descriptor: | 1,2-ETHANEDIOL, Cholesterol 24-hydroxylase, GLYCEROL, ... | | Authors: | Lane, W, Yano, J. | | Deposit date: | 2021-06-01 | | Release date: | 2022-02-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.631 Å) | | Cite: | Discovery of Novel 3-Piperidinyl Pyridine Derivatives as Highly Potent and Selective Cholesterol 24-Hydroxylase (CH24H) Inhibitors.
J.Med.Chem., 65, 2022
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7LRL
 | | Co-complex CYP46A1 with 7742 (Soticlestat/TAK-935)) | | Descriptor: | Cholesterol 24-hydroxylase, PROTOPORPHYRIN IX CONTAINING FE, [4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]-(2-pyridin-4-ylpyridin-3-yl)methanone | | Authors: | Lane, W, Yano, J. | | Deposit date: | 2021-02-16 | | Release date: | 2021-08-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.995 Å) | | Cite: | Discovery of Soticlestat, a Potent and Selective Inhibitor for Cholesterol 24-Hydroxylase (CH24H).
J.Med.Chem., 64, 2021
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8BT3
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8BT4
 | | Ribonucleotide Reductase class Ie R2 from Mesoplasma florum, radical-lost ground state | | Descriptor: | CALCIUM ION, GLYCEROL, Ribonucleoside-diphosphate reductase | | Authors: | Lebrette, H, Srinivas, V, Hogbom, M. | | Deposit date: | 2022-11-27 | | Release date: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structure of a ribonucleotide reductase R2 protein radical.
Science, 382, 2023
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4FC0
 | | Crystal Structure of Human Kinase Domain of B-raf with a DFG-out Inhibitor | | Descriptor: | 2-chloro-3-[(2-cyanopropan-2-yl)oxy]-N-{5-[{2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}(methyl)amino]-2-fluorophenyl}benzamide, Serine/threonine-protein kinase B-raf | | Authors: | Yano, J.K, Aertgeerts, K. | | Deposit date: | 2012-05-23 | | Release date: | 2014-01-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Design and synthesis of novel DFG-out RAF/vascular endothelial growth factor receptor 2 (VEGFR2) inhibitors: 3. Evaluation of 5-amino-linked thiazolo[5,4-d]pyrimidine and thiazolo[5,4-b]pyridine derivatives.
Bioorg.Med.Chem., 20, 2012
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4DBN
 | | Crystal Structure of the Kinase domain of Human B-raf with a [1,3]thiazolo[5,4-b]pyridine derivative | | Descriptor: | 2-chloro-3-(1-cyanocyclopropyl)-N-[5-({2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}oxy)-2-fluorophenyl]benzamide, Serine/threonine-protein kinase B-raf | | Authors: | Yano, J.K, Aertgeerts, K. | | Deposit date: | 2012-01-16 | | Release date: | 2012-04-11 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Design and synthesis of novel DFG-out RAF/vascular endothelial growth factor receptor 2 (VEGFR2) inhibitors. 1. Exploration of [5,6]-fused bicyclic scaffolds.
J.Med.Chem., 55, 2012
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7Z3D
 | | XFEL structure of Class Ib ribonucleotide reductase dimanganese(II) NrdF in complex with oxidized NrdI from Bacillus cereus | | Descriptor: | FLAVIN MONONUCLEOTIDE, MANGANESE (II) ION, Protein NrdI, ... | | Authors: | John, J, Lebrette, H, Aurelius, O, Hogbom, M. | | Deposit date: | 2022-03-02 | | Release date: | 2022-09-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Redox-controlled reorganization and flavin strain within the ribonucleotide reductase R2b-NrdI complex monitored by serial femtosecond crystallography.
Elife, 11, 2022
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7Z3E
 | | XFEL structure of Class Ib ribonucleotide reductase dimanganese(II) NrdF in complex with hydroquinone NrdI from Bacillus cereus | | Descriptor: | 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL, MANGANESE (II) ION, Protein NrdI, ... | | Authors: | John, J, Lebrette, H, Aurelius, O, Hogbom, M. | | Deposit date: | 2022-03-02 | | Release date: | 2022-09-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Redox-controlled reorganization and flavin strain within the ribonucleotide reductase R2b-NrdI complex monitored by serial femtosecond crystallography.
Elife, 11, 2022
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7UP7
 | | Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound with literature RSK2 inhibitor indazole cyanoacrylamide compound 26 (soak) | | Descriptor: | (2S)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]propanamide, Ribosomal protein S6 kinase alpha-5 | | Authors: | Yano, J.K, Abendroth, J, Hall, A. | | Deposit date: | 2022-04-14 | | Release date: | 2022-07-20 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1.
Acs Med.Chem.Lett., 13, 2022
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7UP8
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7UP4
 | | Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound pyrrolopyrimidine compound 20 (co-crystal) | | Descriptor: | (5M)-5-(2,5-dichloropyrimidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine, Ribosomal protein S6 kinase alpha-5 | | Authors: | Yano, J.K, Abendroth, J, Hall, A. | | Deposit date: | 2022-04-14 | | Release date: | 2022-07-06 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1.
Acs Med.Chem.Lett., 13, 2022
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7UP6
 | | Crystal structure of C-terminal domain of MSK1 in complex with in covalently bound literature RSK2 inhibitor pyrrolopyrimidine cyanoacrylamide compound 25 (co-crystal) | | Descriptor: | (E)-3-(3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl)-2-cyanoacrylamide bound form, OXAMIC ACID, Ribosomal protein S6 kinase alpha-5 | | Authors: | Yano, J.K, Abendroth, J, Hall, A. | | Deposit date: | 2022-04-14 | | Release date: | 2022-08-31 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1.
Acs Med.Chem.Lett., 13, 2022
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7UP5
 | | Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound pyrrolopyrimidine compound 23 (co-crystal) | | Descriptor: | (2M)-6-chloro-2-(5H-pyrrolo[3,2-d]pyrimidin-5-yl)pyridine-3-carbonitrile, IODIDE ION, Ribosomal protein S6 kinase alpha-5 | | Authors: | Yano, J.K, Edwards, T.E, Hall, A. | | Deposit date: | 2022-04-14 | | Release date: | 2022-07-06 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1.
Acs Med.Chem.Lett., 13, 2022
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4PHU
 | | Crystal structure of Human GPR40 bound to allosteric agonist TAK-875 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, DIMETHYL SULFOXIDE, Free fatty acid receptor 1,Lysozyme, ... | | Authors: | Srivastava, A, Yano, J.K, Hirozane, Y, Kefala, G, Snell, G, Lane, W, Gruswitz, F, Ivetac, A, Aertgeerts, K, Nguyen, J, Jennings, A, Okada, K. | | Deposit date: | 2014-05-07 | | Release date: | 2014-07-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.332 Å) | | Cite: | High-resolution structure of the human GPR40 receptor bound to allosteric agonist TAK-875.
Nature, 513, 2014
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6EE7
 | | Small tetraheme cytochrome c from Shewanella oneidensis | | Descriptor: | HEME C, Periplasmic tetraheme cytochrome c CctA, ZINC ION | | Authors: | Huang, J, Zarzycki, J, Ducat, D.C, Kramer, D.M. | | Deposit date: | 2018-08-13 | | Release date: | 2019-08-14 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.394 Å) | | Cite: | Mesoscopic to Macroscopic Electron Transfer by Hopping in a Crystal Network of Cytochromes.
J.Am.Chem.Soc., 142, 2020
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6YD0
 | | XFEL structure of the Soluble methane monooxygenase hydroxylase and regulatory subunit complex, from Methylosinus trichosporium OB3b, diferric state | | Descriptor: | FE (III) ION, GLYCEROL, Methane monooxygenase, ... | | Authors: | Srinivas, V, Hogbom, M. | | Deposit date: | 2020-03-19 | | Release date: | 2020-09-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | High-Resolution XFEL Structure of the Soluble Methane Monooxygenase Hydroxylase Complex with its Regulatory Component at Ambient Temperature in Two Oxidation States.
J. Am. Chem. Soc., 142, 2020
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6YDU
 | | XFEL structure of the Soluble methane monooxygenase hydroxylase and regulatory subunit complex, from Methylosinus trichosporium OB3b, reoxidized diferric state, 10s O2 exposure. | | Descriptor: | FE (III) ION, GLYCEROL, Methane monooxygenase, ... | | Authors: | Srinivas, V, Hogbom, M. | | Deposit date: | 2020-03-21 | | Release date: | 2020-09-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | High-Resolution XFEL Structure of the Soluble Methane Monooxygenase Hydroxylase Complex with its Regulatory Component at Ambient Temperature in Two Oxidation States.
J. Am. Chem. Soc., 142, 2020
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6YDI
 | | XFEL structure of the Soluble methane monooxygenase hydroxylase and regulatory subunit complex, from Methylosinus trichosporium OB3b, diferrous state | | Descriptor: | FE (II) ION, GLYCEROL, Methane monooxygenase, ... | | Authors: | Srinivas, V, Hogbom, M. | | Deposit date: | 2020-03-20 | | Release date: | 2020-09-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | High-Resolution XFEL Structure of the Soluble Methane Monooxygenase Hydroxylase Complex with its Regulatory Component at Ambient Temperature in Two Oxidation States.
J. Am. Chem. Soc., 142, 2020
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6YY3
 | | XFEL structure of the Soluble methane monooxygenase hydroxylase and regulatory subunit complex, from Methylosinus trichosporium OB3b, t=0 diferrous state prior to oxygen activation | | Descriptor: | FE (II) ION, GLYCEROL, Methane monooxygenase, ... | | Authors: | Srinivas, V, Hogbom, M. | | Deposit date: | 2020-05-04 | | Release date: | 2020-09-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | High-Resolution XFEL Structure of the Soluble Methane Monooxygenase Hydroxylase Complex with its Regulatory Component at Ambient Temperature in Two Oxidation States.
J. Am. Chem. Soc., 142, 2020
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6PRU
 | | Photoconvertible crystals of PixJ from Thermosynechococcus elongatus | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Burgie, E.S, Clinger, J.A, Miller, M.D, Phillips Jr, G.N, Vierstra, R.D. | | Deposit date: | 2019-07-11 | | Release date: | 2019-12-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.539 Å) | | Cite: | Photoreversible interconversion of a phytochrome photosensory module in the crystalline state.
Proc.Natl.Acad.Sci.USA, 117, 2020
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3O95
 | | Crystal Structure of Human DPP4 Bound to TAK-100 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Yano, J.K, Aertgeerts, K. | | Deposit date: | 2010-08-03 | | Release date: | 2011-01-26 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Discovery of a 3-Pyridylacetic Acid Derivative (TAK-100) as a Potent, Selective and Orally Active Dipeptidyl Peptidase IV (DPP-4) Inhibitor.
J.Med.Chem., 53, 2011
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3O9V
 | | Crystal Structure of Human DPP4 Bound to TAK-986 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxic acid, ... | | Authors: | Yano, J.K, Aertgeerts, K. | | Deposit date: | 2010-08-04 | | Release date: | 2011-02-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Discovery of a 3-Pyridylacetic Acid Derivative (TAK-100) as a Potent, Selective and Orally Active Dipeptidyl Peptidase IV (DPP-4) Inhibitor.
J.Med.Chem., 53, 2011
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