4HQZ
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![BU of 4hqz by Molmil](/molmil-images/mine/4hqz) | Crystal structure of the pneumoccocal exposed lipoprotein thioredoxin sp_1000 (Etrx2) from Streptococcus pneumoniae strain TIGR4 in complex with 2-hydroxyethyl disulfide | Descriptor: | 2-HYDROXYETHYL DISULFIDE, DI(HYDROXYETHYL)ETHER, Thioredoxin family protein | Authors: | Bartual, S.G, Saleh, M, Abdullah, M.R, Jensch, I, Asmat, T.M, Petruschka, L, Pribyl, T, Hermoso, J.A, Hammerschmidt, S. | Deposit date: | 2012-10-26 | Release date: | 2013-12-25 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | Molecular architecture of Streptococcus pneumoniae surface thioredoxin-fold lipoproteins crucial for extracellular oxidative stress resistance and maintenance of virulence. EMBO Mol Med, 5, 2013
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2MXS
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![BU of 2mxs by Molmil](/molmil-images/mine/2mxs) | Solution NMR-structure of the neomycin sensing riboswitch RNA bound to paromomycin | Descriptor: | PAROMOMYCIN, RNA (27-MER) | Authors: | Schmidtke, S, Duchardt-Ferner, E, Ohlenschlaeger, O, Gottstein, D, Wohnert, J. | Deposit date: | 2015-01-14 | Release date: | 2015-12-09 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | What a Difference an OH Makes: Conformational Dynamics as the Basis for the Ligand Specificity of the Neomycin-Sensing Riboswitch. Angew.Chem.Int.Ed.Engl., 55, 2016
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5AOX
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![BU of 5aox by Molmil](/molmil-images/mine/5aox) | |
8E1O
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![BU of 8e1o by Molmil](/molmil-images/mine/8e1o) | Crystal structure of hTEAD2 bound to a methoxypyridine lipid pocket binder | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-methoxy-N-({3-[2-(methylamino)-2-oxoethyl]phenyl}methyl)-4-{(E)-2-[trans-4-(trifluoromethyl)cyclohexyl]ethenyl}pyridine-2-carboxamide, Transcriptional enhancer factor TEF-4 | Authors: | Noland, C.L, Dey, A, Zbieg, J, Crawford, J. | Deposit date: | 2022-08-10 | Release date: | 2023-08-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Targeting the Hippo pathway in cancers via ubiquitination dependent TEAD degradation Biorxiv, 2024
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8EXL
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![BU of 8exl by Molmil](/molmil-images/mine/8exl) | Crystal structure of PI3K-alpha in complex with taselisib | Descriptor: | 2-methyl-2-(4-{2-[3-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-1H-pyrazol-1-yl)propanamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Kiefer, J.R, Eigenbrot, C, Staben, S.T, Hanan, E.J, Wallweber, H.J.A, Ultsch, M, Braun, M.G, Friedman, L.S, Purkey, H.E. | Deposit date: | 2022-10-25 | Release date: | 2022-11-30 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.989 Å) | Cite: | Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha. J.Med.Chem., 65, 2022
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8EXO
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![BU of 8exo by Molmil](/molmil-images/mine/8exo) | Crystal structure of PI3K-alpha in complex with compound 19 | Descriptor: | 1-{(4S,11aM)-2-[(4R)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-prolinamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Kiefer, J.R, Eigenbrot, C, Staben, S.T, Hanan, E.J, Wallweber, H.J.A, Ultsch, M, Braun, M.G, Friedman, L.S, Purkey, H.E. | Deposit date: | 2022-10-25 | Release date: | 2022-11-30 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha. J.Med.Chem., 65, 2022
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8EXU
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![BU of 8exu by Molmil](/molmil-images/mine/8exu) | Crystal structure of PI3K-alpha in complex with compound 30 | Descriptor: | (2S)-2-cyclopropyl-2-({(4S,11aM)-2-[(4S)-2-oxo-4-(trifluoromethyl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}amino)acetamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Kiefer, J.R, Eigenbrot, C, Staben, S.T, Hanan, E.J, Wallweber, H.J.A, Ultsch, M, Braun, M.G, Friedman, L.S, Purkey, H.E. | Deposit date: | 2022-10-25 | Release date: | 2022-11-30 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha. J.Med.Chem., 65, 2022
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8EXV
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![BU of 8exv by Molmil](/molmil-images/mine/8exv) | Crystal structure of PI3K-alpha in complex with compound 32 | Descriptor: | N~2~-{(4S,11aP)-2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-alaninamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Kiefer, J.R, Eigenbrot, C, Staben, S.T, Hanan, E.J, Wallweber, H.J.A, Ultsch, M, Braun, M.G, Friedman, L.S, Purkey, H.E. | Deposit date: | 2022-10-25 | Release date: | 2022-11-30 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha. J.Med.Chem., 65, 2022
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6UYC
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![BU of 6uyc by Molmil](/molmil-images/mine/6uyc) | Crystal structure of TEAD2 bound to Compound 2 | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-{5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-6-methoxypyridin-3-yl}methanesulfonamide, Transcriptional enhancer factor TEF-4 | Authors: | Noland, C.L, Holden, J.K, Crawford, J.J, Zbieg, J.R, Cunningham, C.N. | Deposit date: | 2019-11-12 | Release date: | 2020-06-24 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.658 Å) | Cite: | Small Molecule Dysregulation of TEAD Lipidation Induces a Dominant-Negative Inhibition of Hippo Pathway Signaling. Cell Rep, 31, 2020
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6UYB
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![BU of 6uyb by Molmil](/molmil-images/mine/6uyb) | Crystal structure of TEAD2 bound to Compound 1 | Descriptor: | (3R,4R)-1-{3-[(E)-2-(4-chlorophenyl)ethenyl]-4-methoxy-5-methylphenyl}-3,4-dihydroxypyrrolidin-2-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, ... | Authors: | Noland, C.L, Holden, J.K, Crawford, J.J, Zbieg, J.R, Cunningham, C.N. | Deposit date: | 2019-11-12 | Release date: | 2020-06-24 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.543 Å) | Cite: | Small Molecule Dysregulation of TEAD Lipidation Induces a Dominant-Negative Inhibition of Hippo Pathway Signaling. Cell Rep, 31, 2020
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5CAL
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![BU of 5cal by Molmil](/molmil-images/mine/5cal) | EGFR kinase domain mutant "TMLR" with compound 24 | Descriptor: | 2,2-dimethyl-3-[(4-{[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)amino]propanamide, Epidermal growth factor receptor | Authors: | Eigenbrot, C, Yu, C. | Deposit date: | 2015-06-29 | Release date: | 2015-10-28 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study. J.Med.Chem., 58, 2015
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5C8N
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![BU of 5c8n by Molmil](/molmil-images/mine/5c8n) | EGFR kinase domain mutant "TMLR" with compound 23 | Descriptor: | Epidermal growth factor receptor, N-{2-[4-(2-aminoethyl)-4-methoxypiperidin-1-yl]pyrimidin-4-yl}-2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine, SULFATE ION | Authors: | Eigenbrot, C, Yu, C. | Deposit date: | 2015-06-25 | Release date: | 2015-10-28 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.401 Å) | Cite: | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study. J.Med.Chem., 58, 2015
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5C8K
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![BU of 5c8k by Molmil](/molmil-images/mine/5c8k) | EGFR kinase domain mutant "TMLR" with compound 1 | Descriptor: | 1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1H-imidazo[4,5-c]pyridin-6-amine, Epidermal growth factor receptor | Authors: | Eigenbrot, C, Yu, C. | Deposit date: | 2015-06-25 | Release date: | 2015-10-28 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study. J.Med.Chem., 58, 2015
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5CAP
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![BU of 5cap by Molmil](/molmil-images/mine/5cap) | EGFR kinase domain mutant "TMLR" with compound 30 | Descriptor: | 2-methyl-N-[2-(2-methyl-2-methylsulfonyl-propoxy)pyrimidin-4-yl]-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine, Epidermal growth factor receptor, SULFATE ION | Authors: | Eigenbrot, C, Yu, C. | Deposit date: | 2015-06-29 | Release date: | 2015-10-28 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study. J.Med.Chem., 58, 2015
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5CAO
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![BU of 5cao by Molmil](/molmil-images/mine/5cao) | EGFR kinase domain mutant "TMLR" with compound 29 | Descriptor: | Epidermal growth factor receptor, N~2~-[2-methyl-2-(methylsulfonyl)propyl]-N~4~-[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]pyrimidine-2,4-diamine | Authors: | Eigenbrot, C, Yu, C. | Deposit date: | 2015-06-29 | Release date: | 2015-10-28 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study. J.Med.Chem., 58, 2015
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5CAN
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![BU of 5can by Molmil](/molmil-images/mine/5can) | EGFR kinase domain mutant "TMLR" with compound 27 | Descriptor: | (3R)-3-methyl-1-(4-{[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)pyrrolidine-3-carboxamide, Epidermal growth factor receptor, SULFATE ION | Authors: | Eigenbrot, C, Yu, C. | Deposit date: | 2015-06-29 | Release date: | 2015-10-28 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study. J.Med.Chem., 58, 2015
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5CAV
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![BU of 5cav by Molmil](/molmil-images/mine/5cav) | EGFR kinase domain with compound 41a | Descriptor: | (1R)-1-{6-({2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}amino)-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-imidazo[4,5-c]pyridin-2-yl}ethanol, Epidermal growth factor receptor | Authors: | Eigenbrot, C, Yu, C. | Deposit date: | 2015-06-30 | Release date: | 2015-10-28 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.73 Å) | Cite: | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study. J.Med.Chem., 58, 2015
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5C8M
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![BU of 5c8m by Molmil](/molmil-images/mine/5c8m) | EGFR kinase domain mutant "TMLR" with compound 17 | Descriptor: | 2-methyl-N-{2-[4-(methylsulfonyl)piperidin-1-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine, Epidermal growth factor receptor | Authors: | Eigenbrot, C, Yu, C. | Deposit date: | 2015-06-25 | Release date: | 2015-10-28 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study. J.Med.Chem., 58, 2015
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5CAU
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![BU of 5cau by Molmil](/molmil-images/mine/5cau) | EGFR kinase domain mutant "TMLR" with compound 41b | Descriptor: | (1R)-1-{6-({2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}amino)-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-imidazo[4,5-c]pyridin-2-yl}ethanol, Epidermal growth factor receptor, SULFATE ION | Authors: | Eigenbrot, C, Yu, C. | Deposit date: | 2015-06-29 | Release date: | 2015-10-28 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study. J.Med.Chem., 58, 2015
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5CAQ
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![BU of 5caq by Molmil](/molmil-images/mine/5caq) | EGFR kinase domain mutant "TMLR" with compound 33 | Descriptor: | Epidermal growth factor receptor, N-[2-[(3R,4S)-3-fluoranyl-4-methoxy-piperidin-1-yl]pyrimidin-4-yl]-2-methyl-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine, SULFATE ION | Authors: | Eigenbrot, C, Yu, C. | Deposit date: | 2015-06-29 | Release date: | 2015-10-28 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study. J.Med.Chem., 58, 2015
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5CAS
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![BU of 5cas by Molmil](/molmil-images/mine/5cas) | EGFR kinase domain mutant "TMLR" with compound 41a | Descriptor: | (1R)-1-{6-({2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}amino)-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-imidazo[4,5-c]pyridin-2-yl}ethanol, Epidermal growth factor receptor, SULFATE ION | Authors: | Eigenbrot, C, Yu, C. | Deposit date: | 2015-06-29 | Release date: | 2015-10-28 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study. J.Med.Chem., 58, 2015
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4RVK
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![BU of 4rvk by Molmil](/molmil-images/mine/4rvk) | CHK1 kinase domain with diazacarbazole compound 8: N-[3-(6-cyano-9H-pyrrolo[2,3-b:5,4-c']dipyridin-3-yl)phenyl]acetamide | Descriptor: | N-[3-(6-cyano-9H-pyrrolo[2,3-b:5,4-c']dipyridin-3-yl)phenyl]acetamide, Serine/threonine-protein kinase Chk1 | Authors: | Wiesmann, C, Wu, P. | Deposit date: | 2014-11-26 | Release date: | 2015-06-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Mitigation of Acetylcholine Esterase Activity in the 1,7-Diazacarbazole Series of Inhibitors of Checkpoint Kinase 1. J.Med.Chem., 58, 2015
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4RVL
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![BU of 4rvl by Molmil](/molmil-images/mine/4rvl) | CHK1 kinase domain with diazacarbazole compound 7: 3-(2-hydroxyphenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile | Descriptor: | 3-(2-hydroxyphenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile, Serine/threonine-protein kinase Chk1 | Authors: | Wiesmann, C, Wu, P. | Deposit date: | 2014-11-26 | Release date: | 2015-06-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Mitigation of Acetylcholine Esterase Activity in the 1,7-Diazacarbazole Series of Inhibitors of Checkpoint Kinase 1. J.Med.Chem., 58, 2015
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5EM7
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![BU of 5em7 by Molmil](/molmil-images/mine/5em7) | |
5EM8
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![BU of 5em8 by Molmil](/molmil-images/mine/5em8) | |