7KS4
 
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5TGE
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8TQD
 | | NF-Kappa-B1 Bound with a Covalent Inhibitor | | Descriptor: | 1-(2-bromo-4-chlorophenyl)-N-{(3S)-1-[(E)-iminomethyl]pyrrolidin-3-yl}methanesulfonamide, Nuclear factor NF-kappa-B p105 subunit | | Authors: | Hilbert, B.J. | | Deposit date: | 2023-08-07 | | Release date: | 2024-04-24 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | DrugMap: A quantitative pan-cancer analysis of cysteine ligandability.
Cell, 187, 2024
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8TDU
 | | STX-478, a Mutant-Selective, Allosteric Inhibitor bound to PI3Kalpha | | Descriptor: | N-(2-aminopyrimidin-5-yl)-N'-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea, 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 3-kinase regulatory subunit alpha, ... | | Authors: | Hilbert, B.J, Brooijmans, N, Buckbinder, L, St.Jean Jr, D.J. | | Deposit date: | 2023-07-05 | | Release date: | 2023-09-06 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.11 Å) | | Cite: | STX-478, a Mutant-Selective, Allosteric PI3K alpha Inhibitor Spares Metabolic Dysfunction and Improves Therapeutic Response in PI3K alpha-Mutant Xenografts.
Cancer Discov, 13, 2023
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9GL9
 | | Wild-type EGFR bound with STX-721 | | Descriptor: | (2R,3S)-3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-[3-[2-[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-2-methyl-pyrrolidin-2-yl]ethynyl]pyridin-4-yl]-1,2,3,5,6,7-hexahydropyrrolo[3,2-c]pyridin-4-one, CHLORIDE ION, Epidermal growth factor receptor | | Authors: | Hilbert, B.J, Brooijmans, N, Milgram, B.C, Pagliarini, R.A. | | Deposit date: | 2024-08-27 | | Release date: | 2025-05-14 | | Last modified: | 2025-06-11 | | Method: | X-RAY DIFFRACTION (2.147 Å) | | Cite: | STX-721, a Covalent EGFR/HER2 Exon 20 Inhibitor, Utilizes Exon 20-Mutant Dynamic Protein States and Achieves Unique Mutant Selectivity Across Human Cancer Models.
Clin.Cancer Res., 2025
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9GL7
 | | EGFR Exon20 insertion mutant NPG bound with (S)-3-((3-chloro-2-methoxyphenyl)amino)-2-(3-((tetrahydrofuran-2-yl)methoxy)pyridin-4-yl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one | | Descriptor: | 3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-[3-[[(2S)-oxolan-2-yl]methoxy]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one, Epidermal growth factor receptor | | Authors: | Hilbert, B.J, Brooijmans, N, Milgram, B.C, Pagliarini, R.A. | | Deposit date: | 2024-08-27 | | Release date: | 2025-05-14 | | Last modified: | 2025-06-11 | | Method: | X-RAY DIFFRACTION (1.878 Å) | | Cite: | STX-721, a Covalent EGFR/HER2 Exon 20 Inhibitor, Utilizes Exon 20-Mutant Dynamic Protein States and Achieves Unique Mutant Selectivity Across Human Cancer Models.
Clin.Cancer Res., 2025
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9GL8
 | | EGFR Exon20 insertion mutant NPG bound with STX-721 | | Descriptor: | (2R,3S)-3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-[3-[2-[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-2-methyl-pyrrolidin-2-yl]ethynyl]pyridin-4-yl]-1,2,3,5,6,7-hexahydropyrrolo[3,2-c]pyridin-4-one, 1,2-ETHANEDIOL, Epidermal growth factor receptor, ... | | Authors: | Hilbert, B.J, Brooijmans, N, Milgram, B.C, Pagliarini, R.A. | | Deposit date: | 2024-08-27 | | Release date: | 2025-05-14 | | Last modified: | 2025-06-11 | | Method: | X-RAY DIFFRACTION (1.632 Å) | | Cite: | STX-721, a Covalent EGFR/HER2 Exon 20 Inhibitor, Utilizes Exon 20-Mutant Dynamic Protein States and Achieves Unique Mutant Selectivity Across Human Cancer Models.
Clin.Cancer Res., 2025
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4U6S
 | | CtBP1 in complex with substrate phenylpyruvate | | Descriptor: | 3-PHENYLPYRUVIC ACID, C-terminal-binding protein 1, CALCIUM ION, ... | | Authors: | Hilbert, B.J, Morris, B.L, Ellis, K.C, Paulsen, J.L, Schiffer, C.A, Grossman, S.R, Royer Jr, W.E. | | Deposit date: | 2014-07-29 | | Release date: | 2015-02-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Guided Design of a High Affinity Inhibitor to Human CtBP.
Acs Chem.Biol., 10, 2015
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4U6Q
 | | CtBP1 bound to inhibitor 2-(hydroxyimino)-3-phenylpropanoic acid | | Descriptor: | (2E)-2-(hydroxyimino)-3-phenylpropanoic acid, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, C-terminal-binding protein 1, ... | | Authors: | Hilbert, B.J, Morris, B.L, Ellis, K.C, Paulsen, J.L, Schiffer, C.A, Grossman, S.R, Royer Jr, W.E. | | Deposit date: | 2014-07-29 | | Release date: | 2015-02-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Guided Design of a High Affinity Inhibitor to Human CtBP.
Acs Chem.Biol., 10, 2015
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4LCE
 | | CtBP1 in complex with substrate MTOB | | Descriptor: | 4-(METHYLSULFANYL)-2-OXOBUTANOIC ACID, C-terminal-binding protein 1, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Hilbert, B.J, Schiffer, C.A, Royer Jr, W.E. | | Deposit date: | 2013-06-21 | | Release date: | 2014-03-19 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Crystal structures of human CtBP in complex with substrate MTOB reveal active site features useful for inhibitor design.
Febs Lett., 588, 2014
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4LCJ
 | | CtBP2 in complex with substrate MTOB | | Descriptor: | 4-(METHYLSULFANYL)-2-OXOBUTANOIC ACID, C-terminal-binding protein 2, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Hilbert, B.J, Schiffer, C.A, Royer Jr, W.E. | | Deposit date: | 2013-06-21 | | Release date: | 2014-03-19 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | Crystal structures of human CtBP in complex with substrate MTOB reveal active site features useful for inhibitor design.
Febs Lett., 588, 2014
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4ZNJ
 | | Thermus Phage P74-26 Large Terminase ATPase domain mutant R139A (I 2 3 space group) | | Descriptor: | Phage terminase large subunit, SULFATE ION | | Authors: | Hilbert, B.J, Hayes, J.A, Stone, N.P, Duffy, C.M, Kelch, B.A. | | Deposit date: | 2015-05-04 | | Release date: | 2015-07-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.532 Å) | | Cite: | Structure and mechanism of the ATPase that powers viral genome packaging.
Proc.Natl.Acad.Sci.USA, 112, 2015
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9DF4
 | | EGFR Exon20 insertion mutant SVD bound with STX-721 | | Descriptor: | (2P)-3-(3-chloro-2-methoxyanilino)-2-[3-({(2R)-1-[(2E)-4-(dimethylamino)but-2-enoyl]-2-methylpyrrolidin-2-yl}ethynyl)pyridin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Hilbert, B.J, Brooijmans, N, Pagliarini, R.A, Milgram, B.C. | | Deposit date: | 2024-08-29 | | Release date: | 2025-05-14 | | Last modified: | 2025-06-11 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | STX-721, a Covalent EGFR/HER2 Exon 20 Inhibitor, Utilizes Exon 20-Mutant Dynamic Protein States and Achieves Unique Mutant Selectivity Across Human Cancer Models.
Clin.Cancer Res., 2025
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9DF2
 | | EGFR Exon20 insertion mutant ASV bound with (S)-3-((3-chloro-2-methoxyphenyl)amino)-2-(3-((tetrahydrofuran-2-yl)methoxy)pyridin-4-yl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one | | Descriptor: | 1,2-ETHANEDIOL, 3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-[3-[[(2S)-oxolan-2-yl]methoxy]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one, CHLORIDE ION, ... | | Authors: | Hilbert, B.J. | | Deposit date: | 2024-08-29 | | Release date: | 2025-05-14 | | Last modified: | 2025-06-11 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | STX-721, a Covalent EGFR/HER2 Exon 20 Inhibitor, Utilizes Exon 20-Mutant Dynamic Protein States and Achieves Unique Mutant Selectivity Across Human Cancer Models.
Clin.Cancer Res., 2025
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9DF3
 | | EGFR Exon20 insertion mutant SVD bound with (S)-3-((3-chloro-2-methoxyphenyl)amino)-2-(3-((tetrahydrofuran-2-yl)methoxy)pyridin-4-yl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one | | Descriptor: | 1,2-ETHANEDIOL, 3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-[3-[[(2S)-oxolan-2-yl]methoxy]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one, Epidermal growth factor receptor, ... | | Authors: | Hilbert, B.J, Brooijmans, N, Pagliarini, R.A, Milgram, B.C. | | Deposit date: | 2024-08-29 | | Release date: | 2025-05-14 | | Last modified: | 2025-06-11 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | STX-721, a Covalent EGFR/HER2 Exon 20 Inhibitor, Utilizes Exon 20-Mutant Dynamic Protein States and Achieves Unique Mutant Selectivity Across Human Cancer Models.
Clin.Cancer Res., 2025
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4ZNK
 | | Thermus Phage P74-26 Large Terminase ATPase domain from (P 32 2 1 space group) | | Descriptor: | Phage terminase large subunit, SULFATE ION | | Authors: | Hilbert, B.J, Hayes, J.A, Stone, N.P, Duffy, C.M, Kelch, B.A. | | Deposit date: | 2015-05-04 | | Release date: | 2015-07-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.931 Å) | | Cite: | Structure and mechanism of the ATPase that powers viral genome packaging.
Proc.Natl.Acad.Sci.USA, 112, 2015
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9FQS
 | | EGFR Exon20 insertion mutant NPG bound with Compound 39 | | Descriptor: | 1,2-ETHANEDIOL, 3-[(3-fluoranyl-2-methoxy-phenyl)amino]-2-[3-[2-[(2R)-1-propanoylpyrrolidin-2-yl]ethynyl]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one, Epidermal growth factor receptor | | Authors: | Hilbert, B.J, Brooijmans, N, Milgram, B.C, Pagliarini, R.A. | | Deposit date: | 2024-06-17 | | Release date: | 2025-01-29 | | Last modified: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (1.783 Å) | | Cite: | Discovery of STX-721, a Covalent, Potent, and Highly Mutant-Selective EGFR/HER2 Exon20 Insertion Inhibitor for the Treatment of Non-Small Cell Lung Cancer.
J.Med.Chem., 68, 2025
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9FQP
 | | EGFR Exon20 insertion mutant NPG bound with Compound 23 | | Descriptor: | (7~{S})-3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-(3-fluoranylpyridin-4-yl)-7-(2-methoxyethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one, Epidermal growth factor receptor | | Authors: | Hilbert, B.J, Brooijmans, N, Milgram, B.C, Pagliarini, R.A. | | Deposit date: | 2024-06-17 | | Release date: | 2025-01-29 | | Last modified: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (2.495 Å) | | Cite: | Discovery of STX-721, a Covalent, Potent, and Highly Mutant-Selective EGFR/HER2 Exon20 Insertion Inhibitor for the Treatment of Non-Small Cell Lung Cancer.
J.Med.Chem., 68, 2025
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4ZNI
 | | Thermus Phage P74-26 Large Terminase ATPase domain (I 2 3 space group) | | Descriptor: | Phage terminase large subunit, SULFATE ION | | Authors: | Hilbert, B.J, Hayes, J.A, Stone, N.P, Duffy, C.M, Sankaran, B, Kelch, B.A. | | Deposit date: | 2015-05-04 | | Release date: | 2015-07-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.097 Å) | | Cite: | Structure and mechanism of the ATPase that powers viral genome packaging.
Proc.Natl.Acad.Sci.USA, 112, 2015
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4ZNL
 | | Thermus Phage P74-26 Large Terminase ATPase domain bound to ADP Beryllium Fluoride | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, MAGNESIUM ION, ... | | Authors: | Hilbert, B.J, Hayes, J.A, Stone, N.P, Duffy, C.M, Kelch, B.A. | | Deposit date: | 2015-05-04 | | Release date: | 2015-07-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.068 Å) | | Cite: | Structure and mechanism of the ATPase that powers viral genome packaging.
Proc.Natl.Acad.Sci.USA, 112, 2015
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6V1I
 | | Cryo-EM reconstruction of the thermophilic bacteriophage P74-26 small terminase- symmetric | | Descriptor: | Small terminase protein | | Authors: | Hayes, J.A, Hilbert, B.J, Gaubitz, C, Stone, N.P, Kelch, B.A. | | Deposit date: | 2019-11-20 | | Release date: | 2020-02-12 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | A thermophilic phage uses a small terminase protein with a fixed helix-turn-helix geometry.
J.Biol.Chem., 295, 2020
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6BL5
 | | Head decoration protein from the hyperthermophilic phage P74-26 | | Descriptor: | Head decoration protein | | Authors: | Stone, N.P, Hilbert, B.J, Hidalgo, D, Halloran, K.T, Kelch, B.A. | | Deposit date: | 2017-11-09 | | Release date: | 2018-02-21 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | A Hyperthermophilic Phage Decoration Protein Suggests Common Evolutionary Origin with Herpesvirus Triplex Proteins and an Anti-CRISPR Protein.
Structure, 26, 2018
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9GI9
 | | Wildtype EGFR bound with (R)-3-((3-chloro-2-methoxyphenyl)amino)-2-(3-((tetrahydrofuran-2-yl)methoxy)pyridin-4-yl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one | | Descriptor: | 3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-[3-[[(2~{R})-oxolan-2-yl]methoxy]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one, Epidermal growth factor receptor | | Authors: | Pagliarini, R.A, Henderson, J.A, Borrelli, D.R, Brooijmans, N, Hilbert, B.J, Huff, M.R, Ito, T, Kryukov, G.V, Ladd, B, Martin, B.R, Milgram, B.C, Motiwala, H, OHearn, E, Wang, W, Hata, A, Bellier, J, Kuzmic, P, Guzman-Perez, A, Jackson, E.L, Stuart, D.D. | | Deposit date: | 2024-08-18 | | Release date: | 2025-05-14 | | Last modified: | 2025-06-11 | | Method: | X-RAY DIFFRACTION (3.12 Å) | | Cite: | STX-721, a Covalent EGFR/HER2 Exon 20 Inhibitor, Utilizes Exon 20-Mutant Dynamic Protein States and Achieves Unique Mutant Selectivity Across Human Cancer Models.
Clin.Cancer Res., 2025
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5KEG
 | | Crystal structure of APOBEC3A in complex with a single-stranded DNA | | Descriptor: | CALCIUM ION, CHLORIDE ION, DNA (5'-D(*TP*TP*CP*TP*T)-3'), ... | | Authors: | Kouno, T, Hilbert, B.J, Silvas, T, Royer, W.E, Matsuo, H, Schiffer, C.A. | | Deposit date: | 2016-06-09 | | Release date: | 2017-05-10 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of APOBEC3A bound to single-stranded DNA reveals structural basis for cytidine deamination and specificity.
Nat Commun, 8, 2017
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5E0U
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