6PZF
 
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7SP5
 | | Crystal Structure of a Eukaryotic Phosphate Transporter | | Descriptor: | PHOSPHATE ION, Phosphate transporter, nonyl beta-D-glucopyranoside | | Authors: | Stroud, R.M, Pedersen, B.P, Kumar, H, Waight, A.B, Risenmay, A.J, Roe-Zurz, Z, Chau, B.H, Schlessinger, A, Bonomi, M, Harries, W, Sali, A, Johri, A.K, Finer-Moore, J. | | Deposit date: | 2021-11-02 | | Release date: | 2021-11-17 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal structure of a eukaryotic phosphate transporter.
Nature, 496, 2013
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6Q6V
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6Q7K
 | | ERK2 mini-fragment binding | | Descriptor: | 1H-imidazol-2-amine, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-13 | | Release date: | 2019-03-27 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6Q8S
 | | Elastase (PPE) under 2 kbar of argon | | Descriptor: | ARGON, Chymotrypsin-like elastase family member 1, SODIUM ION, ... | | Authors: | Prange, T, Carpentier, P. | | Deposit date: | 2018-12-16 | | Release date: | 2020-01-15 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Labelling protein crystals by argon at 2 kbar
To be published
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6PXC
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6PXP
 | | Human Casein Kinase 1 delta Site 2 mutant (K171E) | | Descriptor: | Casein kinase I isoform delta, SULFATE ION | | Authors: | Yee, L, Philpott, J.M, Tripathi, S.M, Partch, C.L. | | Deposit date: | 2019-07-26 | | Release date: | 2020-02-12 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Casein kinase 1 dynamics underlie substrate selectivity and the PER2 circadian phosphoswitch.
Elife, 9, 2020
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6PZ4
 | | co-crystal structure of BACE with inhibitor AM-6494 | | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | Authors: | Huang, X. | | Deposit date: | 2019-07-31 | | Release date: | 2019-10-23 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of AM-6494: A Potent and Orally Efficacious beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitor with in Vivo Selectivity over BACE2.
J.Med.Chem., 63, 2020
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7T3X
 | | Structure of unphosphorylated Pediculus humanus (Ph) PINK1 D334A mutant | | Descriptor: | Serine/threonine-protein kinase PINK1 | | Authors: | Gan, Z.Y, Leis, A, Dewson, G, Glukhova, A, Komander, D. | | Deposit date: | 2021-12-09 | | Release date: | 2021-12-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.53 Å) | | Cite: | Activation mechanism of PINK1.
Nature, 602, 2022
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6QA3
 | | ERK2 mini-fragment binding | | Descriptor: | Mitogen-activated protein kinase 1, PYRAZOLE, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-18 | | Release date: | 2019-06-26 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6PZZ
 | | CryoEM derived model of NA-80 Fab in complex with N9 Shanghai2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, NA-80 fragment antibody heavy chain, ... | | Authors: | Ward, A.B, Turner, H.L, Zhu, X. | | Deposit date: | 2019-08-01 | | Release date: | 2019-12-04 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Structural Basis of Protection against H7N9 Influenza Virus by Human Anti-N9 Neuraminidase Antibodies.
Cell Host Microbe, 26, 2019
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7SUF
 | | Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 06 | | Descriptor: | 1,2-ETHANEDIOL, 8-cyclopropyl-N-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]quinazolin-2-amine, Serine/threonine-protein kinase Chk1 | | Authors: | Palte, R.L. | | Deposit date: | 2021-11-17 | | Release date: | 2022-01-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Structure-Guided Discovery of Aminoquinazolines as Brain-Penetrant and Selective LRRK2 Inhibitors.
J.Med.Chem., 65, 2022
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7SUJ
 | | Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 24 | | Descriptor: | (3R,4R)-4-{4-[6-chloro-2-({1-[(1R)-2,2-difluorocyclopropyl]-5-methyl-1H-pyrazol-4-yl}amino)quinazolin-7-yl]piperidin-1-yl}-4-methyloxolan-3-ol, Serine/threonine-protein kinase Chk1 | | Authors: | Palte, R.L. | | Deposit date: | 2021-11-17 | | Release date: | 2022-01-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.299 Å) | | Cite: | Structure-Guided Discovery of Aminoquinazolines as Brain-Penetrant and Selective LRRK2 Inhibitors.
J.Med.Chem., 65, 2022
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7T4K
 | | Structure of dimeric phosphorylated Pediculus humanus (Ph) PINK1 with kinked alpha-C helix in chain B | | Descriptor: | Serine/threonine-protein kinase PINK1, putative | | Authors: | Gan, Z.Y, Leis, A, Dewson, G, Glukhova, A, Komander, D. | | Deposit date: | 2021-12-10 | | Release date: | 2022-01-12 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.25 Å) | | Cite: | Activation mechanism of PINK1.
Nature, 602, 2022
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7T4N
 | | Structure of dimeric unphosphorylated Pediculus humanus (Ph) PINK1 D357A mutant | | Descriptor: | Serine/threonine-protein kinase PINK1, putative | | Authors: | Gan, Z.Y, Leis, A, Dewson, G, Glukhova, A, Komander, D. | | Deposit date: | 2021-12-10 | | Release date: | 2022-01-12 | | Last modified: | 2024-02-28 | | Method: | ELECTRON MICROSCOPY (2.35 Å) | | Cite: | Activation mechanism of PINK1.
Nature, 602, 2022
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6PV3
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7SUH
 | | Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 15 | | Descriptor: | 1-[5-chloro-4-({6-chloro-7-[1-(oxetan-3-yl)piperidin-4-yl]quinazolin-2-yl}amino)-1H-pyrazol-1-yl]-2-methylpropan-2-ol, Serine/threonine-protein kinase Chk1 | | Authors: | Palte, R.L. | | Deposit date: | 2021-11-17 | | Release date: | 2022-01-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Structure-Guided Discovery of Aminoquinazolines as Brain-Penetrant and Selective LRRK2 Inhibitors.
J.Med.Chem., 65, 2022
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6Q23
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7T4L
 | | Structure of dimeric phosphorylated Pediculus humanus (Ph) PINK1 with extended alpha-C helix in chain B | | Descriptor: | Serine/threonine-protein kinase PINK1, putative | | Authors: | Gan, Z.Y, Leis, A, Dewson, G, Glukhova, A, Komander, D. | | Deposit date: | 2021-12-10 | | Release date: | 2022-01-12 | | Last modified: | 2024-10-09 | | Method: | ELECTRON MICROSCOPY (3.28 Å) | | Cite: | Activation mechanism of PINK1.
Nature, 602, 2022
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7SUI
 | | Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 22 | | Descriptor: | (3R,4R)-4-{(3S,4S)-4-[6-chloro-2-({5-chloro-1-[(1R)-2,2-difluorocyclopropyl]-1H-pyrazol-4-yl}amino)quinazolin-7-yl]-3-fluoropiperidin-1-yl}oxolan-3-ol, Serine/threonine-protein kinase Chk1 | | Authors: | Palte, R.L. | | Deposit date: | 2021-11-17 | | Release date: | 2022-01-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.119 Å) | | Cite: | Structure-Guided Discovery of Aminoquinazolines as Brain-Penetrant and Selective LRRK2 Inhibitors.
J.Med.Chem., 65, 2022
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7T4M
 | | Structure of dodecameric unphosphorylated Pediculus humanus (Ph) PINK1 D357A mutant | | Descriptor: | Serine/threonine-protein kinase PINK1, putative | | Authors: | Gan, Z.Y, Leis, A, Dewson, G, Glukhova, A, Komander, D. | | Deposit date: | 2021-12-10 | | Release date: | 2022-01-12 | | Last modified: | 2024-02-28 | | Method: | ELECTRON MICROSCOPY (2.48 Å) | | Cite: | Activation mechanism of PINK1.
Nature, 602, 2022
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7SUG
 | | Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 09 | | Descriptor: | 1,2-ETHANEDIOL, 1-(2-{[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]amino}quinazolin-8-yl)cyclopropane-1-carbonitrile, Serine/threonine-protein kinase Chk1 | | Authors: | Palte, R.L. | | Deposit date: | 2021-11-17 | | Release date: | 2022-01-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Structure-Guided Discovery of Aminoquinazolines as Brain-Penetrant and Selective LRRK2 Inhibitors.
J.Med.Chem., 65, 2022
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6Q2C
 | | Domain-swapped dimer of Acanthamoeba castellanii CYP51 | | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, Obtusifoliol 14alphademethylase, ... | | Authors: | Sharma, V, Podust, L.M. | | Deposit date: | 2019-08-07 | | Release date: | 2020-10-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Domain-Swap Dimerization of Acanthamoeba castellanii CYP51 and a Unique Mechanism of Inactivation by Isavuconazole.
Mol.Pharmacol., 98, 2020
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6QA1
 | | ERK2 mini-fragment binding | | Descriptor: | Mitogen-activated protein kinase 1, SULFATE ION, pyridin-2-amine | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-18 | | Release date: | 2019-06-26 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6Q3C
 | | CDK2 in complex with FragLite1 | | Descriptor: | 4-bromo-1H-pyrazole, Cyclin-dependent kinase 2 | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-04 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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