5BPM
 
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5BPL
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5BN8
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5BN9
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5BPN
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5BX7
 | | PKA in complex with a benzothiophene fragment compound. | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 1-benzothiophen-3-ylmethanol, ... | | Authors: | Narayanan, D, Alam, K.A, Engh, R.A. | | Deposit date: | 2015-06-08 | | Release date: | 2016-09-14 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | PKA based studies of ligand interactions with a methionine gatekeeper.
To Be Published
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7OF9
 | | Keap1 kelch domain bound to a small molecule fragment | | Descriptor: | DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, [(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methanamine | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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7OFD
 | | Keap1 kelch domain bound to a small molecule fragment | | Descriptor: | 6-fluoranyl-2-methyl-quinolin-4-ol, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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7OFA
 | | Keap1 kelch domain bound to a small molecule fragment | | Descriptor: | 2,6-bis(chloranyl)-5-fluoranyl-pyridine-3-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1 | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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7OFF
 | | Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction | | Descriptor: | (2~{R})-2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]-2-phenyl-ethanoic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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7OFB
 | | Keap1 kelch domain bound to a small molecule fragment | | Descriptor: | DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, SULFATE ION, ... | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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7OFE
 | | Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction | | Descriptor: | 2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]ethanoic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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7OFC
 | | Keap1 kelch domain bound to a small molecule fragment | | Descriptor: | DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, SULFATE ION, ... | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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7OF8
 | | Keap1 kelch domain bound to a small molecule fragment | | Descriptor: | (2~{S})-2-cyclopentyl-2-oxidanyl-2-phenyl-ethanoic acid, Kelch-like ECH-associated protein 1 | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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5BX6
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9EOY
 | | Structure of Thr354Asn, Glu355Gln, Thr412Asn, Ile414Met, Ile464His, and Phe467Met mutant human CaMKII alpha hub bound to PIPA | | Descriptor: | 2-[6-(4-chlorophenyl)imidazo[1,2-b]pyridazin-2-yl]ethanoic acid, ACETATE ION, Calcium/calmodulin-dependent protein kinase type II subunit alpha, ... | | Authors: | Narayanan, D, Larsen, A.S.G, Solbak, S.M.O, Wellendorph, P, Gee, C.L, Kastrup, J.S. | | Deposit date: | 2024-03-15 | | Release date: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Ligand-induced CaMKII alpha hub Trp403 flip, hub domain stacking, and modulation of kinase activity.
Protein Sci., 33, 2024
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9F2Q
 | | Crystal structure of Keap1 kelch domain in complex with a tetrahydroisoquinoline-based small molecule inhibitor at 1.2A resolution | | Descriptor: | (R)-2-(2-((4-methoxyphenyl)sulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(9-oxo-9H-fluorene-4-carboxamido)acetate, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2024-04-23 | | Release date: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structure-Guided Conformational Restriction Leading to High-Affinity, Selective, and Cell-Active Tetrahydroisoquinoline-Based Noncovalent Keap1-Nrf2 Inhibitors.
J.Med.Chem., 2024
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9F2P
 | | Crystal structure of Keap1 kelch domain in complex with a fluorenone-based small molecule inhibitor at 1.36A resolution | | Descriptor: | (R)-2-(3-(((4-methoxyphenyl)sulfonamido)methyl)phenyl)-2-(9-oxo-9H-fluorene-4-carboxamido)acetate, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2024-04-23 | | Release date: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Structure-Guided Conformational Restriction Leading to High-Affinity, Selective, and Cell-Active Tetrahydroisoquinoline-Based Noncovalent Keap1-Nrf2 Inhibitors.
J.Med.Chem., 2024
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1TVI
 | | Solution structure of TM1509 from Thermotoga maritima: VT1, a NESGC target protein | | Descriptor: | Hypothetical UPF0054 protein TM1509 | | Authors: | Penhoat, C.H, Atreya, H.S, Kim, S, Li, Z, Yee, A, Xiao, R, Murray, D, Arrowsmith, C.H, Szyperski, T, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2004-06-29 | | Release date: | 2005-01-04 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | NMR solution structure of Thermotoga maritima protein TM1509 reveals a Zn-metalloprotease-like tertiary structure.
J.STRUCT.FUNCT.GENOM., 6, 2005
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2V6V
 | | The structure of the Bem1p PX domain | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, BUD EMERGENCE PROTEIN 1 | | Authors: | Stahelin, R.V, Karathanassis, D, Murray, D, Williams, R.L, Cho, W. | | Deposit date: | 2007-07-21 | | Release date: | 2007-07-31 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural and Membrane Binding Analysis of the Phox Homology Domain of Bem1P: Basis of Phosphatidylinositol 4-Phosphate Specificity.
J.Biol.Chem., 282, 2007
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8EWY
 | | Structure of Janus Kinase (JAK) dimer complexed with cytokine receptor intracellular domain | | Descriptor: | ADENOSINE, ADENOSINE-5'-DIPHOSPHATE, Interferon lambda receptor 1, ... | | Authors: | Caveney, N.A, Saxton, R.A, Waghray, D, Garcia, K.C. | | Deposit date: | 2022-10-24 | | Release date: | 2023-03-08 | | Last modified: | 2023-03-22 | | Method: | ELECTRON MICROSCOPY (5.5 Å) | | Cite: | Structural basis of Janus kinase trans-activation.
Cell Rep, 42, 2023
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8FFE
 | | Crystal structure of LRP6 E1E2 domains bound to YW210.09 Fab and engineered XWnt8 peptide | | Descriptor: | GLYCEROL, Low-density lipoprotein receptor-related protein 6, SODIUM ION, ... | | Authors: | Jude, K.M, Tsutsumi, N, Waghray, D, Garcia, K.C. | | Deposit date: | 2022-12-08 | | Release date: | 2023-03-08 | | Last modified: | 2023-03-22 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Structure of the Wnt-Frizzled-LRP6 initiation complex reveals the basis for coreceptor discrimination.
Proc.Natl.Acad.Sci.USA, 120, 2023
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4A5O
 | | Crystal structure of Pseudomonas aeruginosa N5, N10- methylenetetrahydrofolate dehydrogenase-cyclohydrolase (FolD) | | Descriptor: | BIFUNCTIONAL PROTEIN FOLD, DI(HYDROXYETHYL)ETHER, GLYCEROL | | Authors: | Eadsforth, T.C, Gardiner, M, Maluf, F.V, McElroy, S, James, D, Frearson, J, Gray, D, Hunter, W.N. | | Deposit date: | 2011-10-26 | | Release date: | 2011-11-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Assessment of Pseudomonas Aeruginosa N(5),N(10)-Methylenetetrahydrofolate Dehydrogenase - Cyclohydrolase as a Potential Antibacterial Drug Target.
Plos One, 7, 2012
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1FVT
 | | THE STRUCTURE OF CYCLIN-DEPENDENT KINASE 2 (CDK2) IN COMPLEX WITH AN OXINDOLE INHIBITOR | | Descriptor: | 4-[(2Z)-2-(5-bromo-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazinyl]benzene-1-sulfonamide, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Davis, S.T, Benson, B.G, Bramson, H.N, Chapman, D.E, Dickerson, S.H, Dold, K.M, Eberwein, D.J, Edelstein, M, Frye, S.V, Gampe Jr, R.T, Griffin, R.J, Harris, P.A, Hassell, A.M, Holmes, W.D, Hunter, R.N, Knick, V.B, Lackey, K, Lovejoy, B, Luzzio, M.J, Murray, D, Parker, P, Rocque, W.J, Shewchuk, L, Veal, J.M, Walker, D.H, Kuyper, L.K. | | Deposit date: | 2000-09-20 | | Release date: | 2001-01-17 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Prevention of chemotherapy-induced alopecia in rats by CDK inhibitors.
Science, 291, 2001
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1FVV
 | | THE STRUCTURE OF CDK2/CYCLIN A IN COMPLEX WITH AN OXINDOLE INHIBITOR | | Descriptor: | 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE, CYCLIN A, CYCLIN-DEPENDENT KINASE 2 | | Authors: | Davis, S.T, Benson, B.G, Bramson, H.N, Chapman, D.E, Dickerson, S.H, Dold, K.M, Eberwein, D.J, Edelstein, M, Frye, S.V, Gampe Jr, R.T, Griffin, R.J, Harris, P.A, Hassell, A.M, Holmes, W.D, Hunter, R.N, Knick, V.B, Lackey, K, Lovejoy, B, Luzzio, M.J, Murray, D, Parker, P, Rocque, W.J, Shewchuk, L, Veal, J.M, Walker, D.H, Kuyper, L.K. | | Deposit date: | 2000-09-20 | | Release date: | 2001-01-17 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Prevention of chemotherapy-induced alopecia in rats by CDK inhibitors.
Science, 291, 2001
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