5U6I
 
 | | Discovery of MLi-2, an Orally Available and Selective LRRK2 Inhibitor that Reduces Brain Kinase Activity | | Descriptor: | 3-[2-(morpholin-4-yl)pyridin-4-yl]-5-[(propan-2-yl)oxy]-1H-indazole, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Scott, J.D, DeMong, D.E, Fell, M.J, Mirescu, C, Basu, K, Greshock, T.J, Morrow, J.A, Xiao, L, Hruza, A, Harris, J, Tiscia, H.E, Chang, R.K, Embrey, M.W, McCauley, J.A, Li, W, Lin, S, Liu, H, Dai, X, Baptista, M, Agnihotri, G, Columbus, J, Mei, H, Poirier, M, Zhou, X, Lin, Y, Yin, Z, Sanders, J.M, Drolet, R.E, Kern, J.T, Kennedy, M.E, Parker, E.M, Stamford, A.W, Nargund, R, Miller, M.W. | | Deposit date: | 2016-12-08 | | Release date: | 2017-03-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Discovery of a 3-(4-Pyrimidinyl) Indazole (MLi-2), an Orally Available and Selective Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitor that Reduces Brain Kinase Activity.
J. Med. Chem., 60, 2017
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2DRN
 | | Docking and dimerization domain (D/D) of the Type II-alpha regulatory subunity of protein kinase A (PKA) in complex with a peptide from an A-kinase anchoring protein | | Descriptor: | 24-residues peptide from an a-kinase anchoring protein, cAMP-dependent protein kinase type II-alpha regulatory subunit | | Authors: | Newlon, M.G, Roy, M, Morikis, D, Hausken, Z.E, Coghlan, V, Scott, J.D, Jennings, P.A. | | Deposit date: | 2006-06-11 | | Release date: | 2006-08-29 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | A novel mechanism of PKA anchoring revealed by solution structures of anchoring complexes.
Embo J., 20, 2001
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2VFY
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2VFL
 | | AKAP18 delta central domain - CMP | | Descriptor: | AKAP18 DELTA, CYTIDINE-5'-MONOPHOSPHATE | | Authors: | Gold, M.G, Smith, F.D, Scott, J.D, Barford, D. | | Deposit date: | 2007-11-05 | | Release date: | 2008-05-06 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Akap18 Contains a Phosphoesterase Domain that Binds AMP
J.Mol.Biol., 375, 2008
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2VFK
 | | AKAP18 delta central domain - AMP | | Descriptor: | ADENOSINE MONOPHOSPHATE, AKAP18 DELTA | | Authors: | Gold, M.G, Smith, F.D, Scott, J.D, Barford, D. | | Deposit date: | 2007-11-05 | | Release date: | 2008-05-06 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Akap18 Contains a Phosphoesterase Domain that Binds AMP
J.Mol.Biol., 375, 2008
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5JJ2
 | | Crystal structure of the central domain of human AKAP18 gamma/delta in complex with malonate | | Descriptor: | A-kinase anchor protein 7 isoform gamma, MALONATE ION | | Authors: | Bjerregaard-Andersen, K, Ostensen, E, Scott, J.D, Tasken, K, Morth, J.P. | | Deposit date: | 2016-04-22 | | Release date: | 2016-08-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Malonate in the nucleotide-binding site traps human AKAP18 gamma / delta in a novel conformational state.
Acta Crystallogr.,Sect.F, 72, 2016
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1L6E
 | | Solution structure of the docking and dimerization domain of protein kinase A II-alpha (RIIalpha D/D). Alternatively called the N-terminal dimerization domain of the regulatory subunit of protein kinase A. | | Descriptor: | cAMP-dependent protein kinase Type II-alpha regulatory chain | | Authors: | Morikis, D, Roy, M, Newlon, M.G, Scott, J.D, Jennings, P.A. | | Deposit date: | 2002-03-08 | | Release date: | 2002-04-03 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Electrostatic properties of the structure of the docking and dimerization domain of protein kinase A IIalpha
Eur.J.Biochem., 269, 2002
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2H9R
 | | Docking and dimerization domain (D/D) of the regulatory subunit of the Type II-alpha cAMP-dependent protein kinase A associated with a Peptide derived from an A-kinase anchoring protein (AKAP) | | Descriptor: | 22-mer from A-kinase anchor protein 5, cAMP-dependent protein kinase type II-alpha regulatory subunit | | Authors: | Newlon, M.G, Roy, M, Morikis, D, Hausken, Z.E, Coghlan, V, Scott, J.D, Jennings, P.A. | | Deposit date: | 2006-06-10 | | Release date: | 2006-08-29 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | A novel mechanism of PKA anchoring revealed by solution structures of anchoring complexes.
Embo J., 20, 2001
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2IZX
 | | Molecular Basis of AKAP Specificity for PKA Regulatory Subunits | | Descriptor: | AKAP-IS, CAMP-DEPENDENT PROTEIN KINASE TYPE II-ALPHA REGULATORY SUBUNIT, DITHIANE DIOL | | Authors: | Gold, M.G, Lygren, B, Dokurno, P, Hoshi, N, McConnachie, G, Tasken, K, Carlson, C.R, Scott, J.D, Barford, D. | | Deposit date: | 2006-07-27 | | Release date: | 2006-11-08 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Molecular Basis of Akap Specificity for Pka Regulatory Subunits.
Mol.Cell, 24, 2006
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2IZY
 | | Molecular Basis of AKAP Specificity for PKA Regulatory Subunits | | Descriptor: | CAMP-DEPENDENT PROTEIN KINASE REGULATORY SUBUNIT II | | Authors: | Gold, M.G, Lygren, B, Dokurno, P, Hoshi, N, McConnachie, G, Tasken, K, Carlson, C.R, Scott, J.D, Barford, D. | | Deposit date: | 2006-07-27 | | Release date: | 2006-11-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Molecular Basis of Akap Specificity for Pka Regululatory Subunits
Mol.Cell, 24, 2006
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1R2A
 | | THE MOLECULAR BASIS FOR PROTEIN KINASE A ANCHORING REVEALED BY SOLUTION NMR | | Descriptor: | PROTEIN (CAMP-DEPENDENT PROTEIN KINASE TYPE II REGULATORY SUBUNIT) | | Authors: | Newlon, M.G, Roy, M, Morikis, D, Hausken, Z.E, Coghlan, V, Scott, J.D, Jennings, P.A. | | Deposit date: | 1998-12-07 | | Release date: | 1998-12-16 | | Last modified: | 2023-12-27 | | Method: | SOLUTION NMR | | Cite: | The molecular basis for protein kinase A anchoring revealed by solution NMR.
Nat.Struct.Biol., 6, 1999
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5HU1
 | | BACE1 in complex with (R)-N-(3-(3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl)-5-fluoropicolinamide | | Descriptor: | Beta-secretase 1, N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide | | Authors: | Orth, P. | | Deposit date: | 2016-01-27 | | Release date: | 2016-11-09 | | Last modified: | 2017-01-04 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Discovery of the 3-Imino-1,2,4-thiadiazinane 1,1-Dioxide Derivative Verubecestat (MK-8931)-A beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor for the Treatment of Alzheimer's Disease.
J. Med. Chem., 59, 2016
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5HU0
 | | BACE1 in complex with 4-(3-(furan-2-carboxamido)phenyl)-1-methyl-5-oxo-4-phenylimidazolidin-2-iminium | | Descriptor: | Beta-secretase 1, L(+)-TARTARIC ACID, N-{3-[(2E,4R)-2-imino-1-methyl-5-oxo-4-phenylimidazolidin-4-yl]phenyl}furan-2-carboxamide | | Authors: | Orth, P. | | Deposit date: | 2016-01-27 | | Release date: | 2016-11-09 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Discovery of the 3-Imino-1,2,4-thiadiazinane 1,1-Dioxide Derivative Verubecestat (MK-8931)-A beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor for the Treatment of Alzheimer's Disease.
J. Med. Chem., 59, 2016
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5HTZ
 | | BACE1 in complex with (S)-5-(3-chloro-5-(5-(prop-1-yn-1-yl)pyridin-3-yl)thiophen-2-yl)-2,5-dimethyl-1,2,4-thiadiazinan-3-iminium 1,1-dioxide | | Descriptor: | (3E,5S)-5-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-yl}-2,5-dimethyl-1,2,4-thiadiazinan-3-imine 1,1-dioxide, Beta-secretase 1 | | Authors: | Orth, P. | | Deposit date: | 2016-01-27 | | Release date: | 2016-11-09 | | Last modified: | 2017-01-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of the 3-Imino-1,2,4-thiadiazinane 1,1-Dioxide Derivative Verubecestat (MK-8931)-A beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor for the Treatment of Alzheimer's Disease.
J. Med. Chem., 59, 2016
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8E80
 | | Structure of LRRK2-CHK1 10-pt. mutant complex with heteroaryl-1H-indazole LRRK2 inhibitor 14 | | Descriptor: | 2-[(1r,4r)-2-{(6P)-6-[(6M)-6-(1H-pyrazol-5-yl)-1H-indazol-1-yl]pyrimidin-4-yl}-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol, Serine/threonine-protein kinase Chk1 | | Authors: | Palte, R.L. | | Deposit date: | 2022-08-25 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Discovery and Optimization of Potent, Selective, and Brain-Penetrant 1-Heteroaryl-1 H -Indazole LRRK2 Kinase Inhibitors for the Treatment of Parkinson's Disease.
J.Med.Chem., 65, 2022
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8E81
 | | Structure of LRRK2-CHK1 10-pt. mutant complex with heteroaryl-1H-indazole LRRK2 inhibitor 25 | | Descriptor: | (1S)-1-[(1P)-1-{6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl}-1H-indazol-6-yl]spiro[2.2]pentane-1-carbonitrile, Serine/threonine-protein kinase Chk1 | | Authors: | Palte, R.L. | | Deposit date: | 2022-08-25 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Discovery and Optimization of Potent, Selective, and Brain-Penetrant 1-Heteroaryl-1 H -Indazole LRRK2 Kinase Inhibitors for the Treatment of Parkinson's Disease.
J.Med.Chem., 65, 2022
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9C5P
 | | Inhibitor bound VIM1 | | Descriptor: | (2M)-4-(piperidine-4-sulfonyl)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, MAGNESIUM ION, Metallo-beta-lactamase type 2, ... | | Authors: | Fischmann, T.O, Scapin, G. | | Deposit date: | 2024-06-06 | | Release date: | 2024-10-16 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Discovery of sulfone containing metallo-beta-lactamase inhibitors with reduced bacterial cell efflux and histamine release issues.
Bioorg.Med.Chem.Lett., 114, 2024
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4BVU
 | | Structure of Shigella effector OspG in complex with host UbcH5c- Ubiquitin conjugate | | Descriptor: | PROTEIN KINASE OSPG, UBIQUITIN, UBIQUITIN-CONJUGATING ENZYME E2 D3 | | Authors: | Pruneda, J.N, LeTrong, I, Stenkamp, R.E, Klevit, R.E, Brzovic, P.S. | | Deposit date: | 2013-06-28 | | Release date: | 2014-01-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | E2~Ub Conjugates Regulate the Kinase Activity of Shigella Effector Ospg During Pathogenesis.
Embo J., 33, 2014
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7UYA
 | | Inhibitor bound VIM1 | | Descriptor: | (2M)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, ZINC ION | | Authors: | Fischmann, T.O, Scapin, G. | | Deposit date: | 2022-05-06 | | Release date: | 2023-05-24 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.01 Å) | | Cite: | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration.
J.Med.Chem., 67, 2024
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7UYD
 | | Inhibitor bound VIM1 | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Metallo-beta-lactamase VIM-2-like protein, ... | | Authors: | Fischmann, T.O, Scapin, G. | | Deposit date: | 2022-05-06 | | Release date: | 2023-05-24 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration.
J.Med.Chem., 67, 2024
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7UYB
 | | Inhibitor bound VIM1 | | Descriptor: | (2M)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)-4-(trifluoromethyl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, ZINC ION | | Authors: | Fischmann, T.O, Scapin, G. | | Deposit date: | 2022-05-06 | | Release date: | 2023-05-24 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration.
J.Med.Chem., 67, 2024
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7UYC
 | | Inhibitor bound VIM1 | | Descriptor: | (2P)-4'-(piperidin-4-yl)-4-[(piperidin-4-yl)methyl]-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, MAGNESIUM ION, ... | | Authors: | Fischmann, T.O, Scapin, G. | | Deposit date: | 2022-05-06 | | Release date: | 2023-05-24 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.02 Å) | | Cite: | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration.
J.Med.Chem., 67, 2024
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3J4Q
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3J4R
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7MCK
 | | Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 18 | | Descriptor: | N-{5-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridin-3-yl}-6-(1-methyl-1H-pyrazol-4-yl)pyridine-2-carboxamide, Serine/threonine-protein kinase Chk1 | | Authors: | Palte, R. | | Deposit date: | 2021-04-02 | | Release date: | 2021-06-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Optimization of brain-penetrant picolinamide derived leucine-rich repeat kinase 2 (LRRK2) inhibitors.
Rsc Med Chem, 12, 2021
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