3OPM
| Crystal Structure of Human DPP4 Bound to TAK-294 | 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-{[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenyl-1,2-dihydroisoquinolin-6-yl]oxy}acetamide, ... | Authors: | Yano, J.K, Aertgeerts, K. | Deposit date: | 2010-09-01 | Release date: | 2011-10-19 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.72 Å) | Cite: | Identification of 3-aminomethyl-1,2-dihydro-4-phenyl-1-isoquinolones: a new class of potent, selective, and orally active non-peptide dipeptidyl peptidase IV inhibitors that form a unique interaction with Lys554. Bioorg.Med.Chem., 19, 2011
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6P58
| Dark and Steady State-Illuminated Crystal Structure of Cyanobacteriochrome Receptor PixJ at 150K | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, Methyl-accepting chemotaxis protein, ... | Authors: | Clinger, J.A, Miller, M.D, Buirgie, E.S, Vierstra, R.D, Phillips Jr, G.N. | Deposit date: | 2019-05-29 | Release date: | 2019-12-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.499 Å) | Cite: | Photoreversible interconversion of a phytochrome photosensory module in the crystalline state. Proc.Natl.Acad.Sci.USA, 117, 2020
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6PRY
| X-ray crystal structure of the blue-light absorbing state of PixJ from Thermosynechococcus elongatus by serial femtosecond crystallographic analysis | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | Authors: | Burgie, E.S, Clinger, J.A, Miller, M.D, Phillips Jr, G.N, Vierstra, R.D, Orville, A.M, Kern, J.F. | Deposit date: | 2019-07-12 | Release date: | 2019-12-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Photoreversible interconversion of a phytochrome photosensory module in the crystalline state. Proc.Natl.Acad.Sci.USA, 117, 2020
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6Y0P
| isopenicillin N synthase in complex with IPN and Fe using FT-SSX methods | Descriptor: | FE (III) ION, ISOPENICILLIN N, Isopenicillin N synthase, ... | Authors: | Rabe, P, Beale, J.H, Lang, P.A, Dirr, A.S, Leissing, T.M, Butryn, A, Aller, P, Kamps, J.J.A.G, Axford, D, McDonough, M.A, Orville, A.M, Owen, R, Schofield, C.J. | Deposit date: | 2020-02-10 | Release date: | 2021-02-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis. Sci Adv, 7, 2021
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4KSP
| Crystal Structure of Human B-raf bound to a DFG-out Inhibitor TAK-632 | Descriptor: | N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]acetyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide, Serine/threonine-protein kinase B-raf | Authors: | Yano, J.K, Masanori, O. | Deposit date: | 2013-05-17 | Release date: | 2013-07-24 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.93 Å) | Cite: | Discovery of a Selective Kinase Inhibitor (TAK-632) Targeting Pan-RAF Inhibition: Design, Synthesis, and Biological Evaluation of C-7-Substituted 1,3-Benzothiazole Derivatives. J.Med.Chem., 56, 2013
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4KSQ
| Crystal Structure of Human B-raf bound to a DFG-out Inhibitor 5B | Descriptor: | N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide, Serine/threonine-protein kinase B-raf | Authors: | Yano, J.K, Masanori, O. | Deposit date: | 2013-05-17 | Release date: | 2013-07-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Discovery of a Selective Kinase Inhibitor (TAK-632) Targeting Pan-RAF Inhibition: Design, Synthesis, and Biological Evaluation of C-7-Substituted 1,3-Benzothiazole Derivatives. J.Med.Chem., 56, 2013
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5T8J
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3VNT
| Crystal Structure of the Kinase domain of Human VEGFR2 with a [1,3]thiazolo[5,4-b]pyridine derivative | Descriptor: | 1,2-ETHANEDIOL, 2-chloro-3-(1-cyanocyclopropyl)-N-[5-({2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}oxy)-2-fluorophenyl]benzamide, Vascular endothelial growth factor receptor 2 | Authors: | Oki, H. | Deposit date: | 2012-01-17 | Release date: | 2012-04-11 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.64 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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7SUC
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7SXM
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6UPP
| Radiation Damage Test of PixJ Pb state crystals | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, Methyl-accepting chemotaxis protein, ... | Authors: | Clinger, J.A, Miller, M.D, Burgie, E.S, Vierstra, R.D, Phillips Jr, G.N. | Deposit date: | 2019-10-18 | Release date: | 2019-12-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Photoreversible interconversion of a phytochrome photosensory module in the crystalline state. Proc.Natl.Acad.Sci.USA, 117, 2020
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3POZ
| EGFR Kinase domain complexed with tak-285 | Descriptor: | Epidermal growth factor receptor, N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydroxy-3-methylbutanamide, SULFATE ION | Authors: | Aertgeerts, K, Skene, R, Sogabe, S. | Deposit date: | 2010-11-23 | Release date: | 2011-03-30 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structural Analysis of the Mechanism of Inhibition and Allosteric Activation of the Kinase Domain of HER2 Protein. J.Biol.Chem., 286, 2011
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3PP0
| Crystal Structure of the Kinase domain of Human HER2 (erbB2). | Descriptor: | 2-{2-[4-({5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy}ethanol, Receptor tyrosine-protein kinase erbB-2 | Authors: | Skene, R.J, Aertgeerts, K, Sogabe, S. | Deposit date: | 2010-11-23 | Release date: | 2011-03-30 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structural Analysis of the Mechanism of Inhibition and Allosteric Activation of the Kinase Domain of HER2 Protein. J.Biol.Chem., 286, 2011
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3RCD
| HER2 Kinase Domain Complexed with TAK-285 | Descriptor: | N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydroxy-3-methylbutanamide, Receptor tyrosine-protein kinase erbB-2 | Authors: | Aertgeerts, K, Skene, R, Sogabe, S. | Deposit date: | 2011-03-30 | Release date: | 2011-11-23 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.21 Å) | Cite: | Design and Synthesis of Novel Human Epidermal Growth Factor Receptor 2 (HER2)/Epidermal Growth Factor Receptor (EGFR) Dual Inhibitors Bearing a Pyrrolo[3,2-d]pyrimidine Scaffold. J.Med.Chem., 54, 2011
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7BH4
| XFEL structure of apo CTX-M-15 after mixing for 0.7 sec with ertapenem using a piezoelectric injector (PolyPico) | Descriptor: | Beta-lactamase, SULFATE ION | Authors: | Hinchliffe, P, Tooke, C.L, Butryn, A, Spencer, J. | Deposit date: | 2021-01-10 | Release date: | 2021-07-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | An on-demand, drop-on-drop method for studying enzyme catalysis by serial crystallography. Nat Commun, 12, 2021
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7BHN
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7BH5
| XFEL structure of the ertapenem-derived CTX-M-15 acylenzyme after mixing for 2 sec using a piezoelectric injector (PolyPico) | Descriptor: | (2~{S},3~{R},4~{R})-3-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-5-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-2-carboxylic acid, Beta-lactamase, CHLORIDE ION, ... | Authors: | Hinchliffe, P, Tooke, C.L, Butryn, A, Spencer, J. | Deposit date: | 2021-01-10 | Release date: | 2021-07-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | An on-demand, drop-on-drop method for studying enzyme catalysis by serial crystallography. Nat Commun, 12, 2021
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7BHM
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7BH7
| Room temperature, serial X-ray structure of the ertapenem-derived acylenzyme of CTX-M-15 (10 min soak) collected on fixed target chips at Diamond Light Source I24 | Descriptor: | (2~{S},3~{R},4~{R})-3-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-5-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-2-carboxylic acid, Beta-lactamase, CHLORIDE ION, ... | Authors: | Hinchliffe, P, Tooke, C.L, Butryn, A, Spencer, J. | Deposit date: | 2021-01-10 | Release date: | 2021-07-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | An on-demand, drop-on-drop method for studying enzyme catalysis by serial crystallography. Nat Commun, 12, 2021
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7BH6
| Room temperature, serial X-ray structure of CTX-M-15 collected on fixed target chips at Diamond Light Source I24 | Descriptor: | Beta-lactamase, CHLORIDE ION, SODIUM ION, ... | Authors: | Hinchliffe, P, Tooke, C.L, Butryn, A, Spencer, J. | Deposit date: | 2021-01-10 | Release date: | 2021-07-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | An on-demand, drop-on-drop method for studying enzyme catalysis by serial crystallography. Nat Commun, 12, 2021
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7BHK
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7BH3
| XFEL structure of CTX-M-15 resting state | Descriptor: | Beta-lactamase, CHLORIDE ION, SULFATE ION | Authors: | Hinchliffe, P, Tooke, C.L, Butryn, A, Spencer, J. | Deposit date: | 2021-01-10 | Release date: | 2021-07-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | An on-demand, drop-on-drop method for studying enzyme catalysis by serial crystallography. Nat Commun, 12, 2021
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7BHL
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7ROA
| Crystal structure of EntV136 from Enterococcus faecalis | Descriptor: | EntV | Authors: | Stogios, P.J, Evdokimova, E, Kim, Y, Garsin, D, Savchenko, A, Joachimiak, A, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID), Center for Structural Biology of Infectious Diseases (CSBID) | Deposit date: | 2021-07-30 | Release date: | 2022-10-12 | Last modified: | 2023-01-25 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Structural and functional analysis of EntV reveals a 12 amino acid fragment protective against fungal infections. Nat Commun, 13, 2022
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5T8E
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