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PDB: 62 件
8RPO
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BFL1 in complex with a reversible covalent ligand
分子名称: (~{E})-2-cyano-3-(2-dimethylphosphorylphenyl)-~{N}-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]prop-2-enamide, Bcl-2-related protein A1
著者Hargreaves, D.
登録日2024-01-16
公開日2024-07-03
実験手法X-RAY DIFFRACTION (1.791 Å)
主引用文献Identification and Evaluation of Reversible Covalent Binders to Cys55 of Bfl-1 from a DNA-Encoded Chemical Library Screen.
Acs Med.Chem.Lett., 15, 2024
8AV9
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INDUCED MYELOID LEUKEMIA CELL DIFFERENTIATION PROTEIN FABCOMPLEX IN COMPLEX WITH COMPOUND 1
分子名称: (3R,6R,7S,8E,11S,12R,22S)-6'-chloro-7-methoxy-11,12-dimethyl-13,13-dioxo-spiro[20-oxa-13-gamma6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-tetralin]-15-one, Fab Heavy Chain, Fab Light Chain, ...
著者Hargreaves, D.
登録日2022-08-26
公開日2023-05-24
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Design of rigid protein-protein interaction inhibitors enables targeting of undruggable Mcl-1.
Proc.Natl.Acad.Sci.USA, 120, 2023
7PKL
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BU of 7pkl by Molmil
Mechanistic understanding of antibody masking with anti-idiotypic antibody fragments
分子名称: SULFATE ION, trastuzumab Heavy Chain, trastuzumab Light Chain VHH fusion
著者Hargreaves, D.
登録日2021-08-25
公開日2022-09-07
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Mechanistic insights into the rational design of masked antibodies.
Mabs, 14
7AEM
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BU of 7aem by Molmil
Studies Towards a Reversible EGFR C797S Triple Mutant Inhibitor Series
分子名称: 5-chloro-N~4~-[2-(dimethylphosphoryl)phenyl]-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine, Epidermal growth factor receptor
著者Hargreaves, D.
登録日2020-09-17
公開日2021-04-07
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Abstract 4451: Evaluation of the therapeutic potential of phosphine oxide pyrazole inhibitors in tumors harboring EGFR C797S mutation
Cancer Res., 79, 2019
7AEI
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Studies Towards a Reversible EGFR C797S Triple Mutant Inhibitor Series
分子名称: 5-chloranyl-~{N}2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-~{N}4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine, Epidermal growth factor receptor
著者Hargreaves, D.
登録日2020-09-17
公開日2021-06-02
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Abstract 4451: Evaluation of the therapeutic potential of phosphine oxide pyrazole inhibitors in tumors harboring EGFR C797S mutation
Cancer Res., 79, 2019
7Z5X
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ROS1 with AstraZeneca ligand 2
分子名称: (2R)-2-[5-(6-amino-5-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}pyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]propane-1,2-diol, Proto-oncogene tyrosine-protein kinase ROS
著者Hargreaves, D.
登録日2022-03-10
公開日2022-08-17
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.035 Å)
主引用文献Virtual Screening in the Cloud Identifies Potent and Selective ROS1 Kinase Inhibitors.
J.Chem.Inf.Model., 62, 2022
7Z5W
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ROS1 with AstraZeneca ligand 1
分子名称: Proto-oncogene tyrosine-protein kinase ROS, SULFATE ION, ~{N}-[6-methyl-2-[(2~{S})-2-[3-(3-methylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine
著者Hargreaves, D.
登録日2022-03-10
公開日2022-08-17
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.254 Å)
主引用文献Virtual Screening in the Cloud Identifies Potent and Selective ROS1 Kinase Inhibitors.
J.Chem.Inf.Model., 62, 2022
6RNU
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BU of 6rnu by Molmil
BCL-XL in a complex with a covalent small molecule inhibitor
分子名称: 4-(4-fluorophenyl)-3-fluorosulfonyl-benzoic acid, BROMIDE ION, Bcl-2-like protein 1
著者Hargreaves, D.
登録日2019-05-09
公開日2019-10-02
最終更新日2019-11-20
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Discovery and optimization of covalent Bcl-xL antagonists.
Bioorg.Med.Chem.Lett., 29, 2019
9FKZ
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Discovery of a Series of Covalent, Cell Active Bfl-1 Inhibitors
分子名称: Bcl-2-related protein A1, ~{N}-[4-[(1~{R},3~{R})-3-azanylcyclopentyl]oxyphenyl]-~{N}-[(4-chlorophenyl)methyl]prop-2-enamide
著者Hargreaves, D.
登録日2024-06-04
公開日2024-10-02
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.684 Å)
主引用文献Structure-Based Optimization of a Series of Covalent, Cell Active Bfl-1 Inhibitors.
J.Med.Chem., 67, 2024
9FL0
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Discovery of a Series of Covalent, Cell Active Bfl-1 Inhibitors
分子名称: Bcl-2-related protein A1, ~{N}-[(4-chlorophenyl)methyl]-~{N}-(4-fluorophenyl)prop-2-enamide
著者Hargreaves, D.
登録日2024-06-04
公開日2024-10-02
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Structure-Based Optimization of a Series of Covalent, Cell Active Bfl-1 Inhibitors.
J.Med.Chem., 67, 2024
9FKY
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Discovery of a Series of Covalent, Cell Active Bfl-1 Inhibitors
分子名称: Bcl-2-related protein A1, ~{N}-[4-[(1~{R},3~{R})-3-azanylcyclopentyl]oxyphenyl]-~{N}-[(1~{S})-1-[3-cyano-4-(trifluoromethyl)phenyl]ethyl]propanamide
著者Hargreaves, D.
登録日2024-06-04
公開日2024-10-02
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.557 Å)
主引用文献Structure-Based Optimization of a Series of Covalent, Cell Active Bfl-1 Inhibitors.
J.Med.Chem., 67, 2024
1M1F
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BU of 1m1f by Molmil
Kid toxin protein from E.coli plasmid R1
分子名称: Kid toxin protein, PHOSPHATE ION
著者Hargreaves, D, Santos-Sierra, S, Giraldo, R, Sabariegos-Jareno, R, de la Cueva-Mendez, G, Boelens, R, Diaz-Orejas, R, Rafferty, J.B.
登録日2002-06-19
公開日2002-11-20
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Structural and Functional Analysis of the Kid toxin protein from E.coli plasmid R1
Structure, 10, 2002
8PO0
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Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting EGFR Exon20 Insertion Mutations. Compound 12 bound to EGFRinsNPG
分子名称: 1-[3-[7-methoxy-4-[3-(3-methoxyphenyl)-1~{H}-pyrazol-4-yl]quinazolin-6-yl]oxyazetidin-1-yl]propan-1-one, Epidermal growth factor receptor
著者Hargreaves, D.
登録日2023-07-03
公開日2024-06-05
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (2.523 Å)
主引用文献Discovery and Optimization of Potent, Efficacious and Selective Inhibitors Targeting EGFR Exon20 Insertion Mutations.
J.Med.Chem., 67, 2024
8PO3
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BU of 8po3 by Molmil
Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting EGFR Exon20 Insertion Mutations. Compound 18 bound to EGFR[V948R]
分子名称: 2-methyl-5-[[3-[1-[(3~{S})-1-propanoylpyrrolidin-3-yl]-4-pyridin-4-yl-pyrazol-3-yl]phenoxy]methyl]-3~{H}-isoindol-1-one, Epidermal growth factor receptor
著者Hargreaves, D.
登録日2023-07-03
公開日2024-06-05
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (2.13 Å)
主引用文献Discovery and Optimization of Potent, Efficacious and Selective Inhibitors Targeting EGFR Exon20 Insertion Mutations.
J.Med.Chem., 67, 2024
8PNZ
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Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting EGFR Exon20 Insertion Mutations. Compound 16 bound to EGFR
分子名称: 1-[(3~{S})-3-[4-(6,7-dimethoxyquinazolin-4-yl)-3-(3-methoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]propan-1-one, Epidermal growth factor receptor
著者Hargreaves, D.
登録日2023-07-03
公開日2024-06-05
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (2.51 Å)
主引用文献Discovery and Optimization of Potent, Efficacious and Selective Inhibitors Targeting EGFR Exon20 Insertion Mutations.
J.Med.Chem., 67, 2024
8PO1
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Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting EGFR Exon20 Insertion Mutations. Compound 22 bound to EGFRinsNPG [V948R]
分子名称: 2-methyl-5-[[3-[1-[(3~{S},5~{R})-5-methyl-1-propanoyl-pyrrolidin-3-yl]-4-pyridin-4-yl-pyrazol-3-yl]phenoxy]methyl]-3~{H}-isoindol-1-one, Epidermal growth factor receptor, IODIDE ION
著者Hargreaves, D.
登録日2023-07-03
公開日2024-06-05
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献Discovery and Optimization of Potent, Efficacious and Selective Inhibitors Targeting EGFR Exon20 Insertion Mutations.
J.Med.Chem., 67, 2024
8PO4
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Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting EGFR Exon20 Insertion Mutations. Compound 33 bound to EGFR[V948R]
分子名称: 1-cyclopropyl-~{N}-[3-[1-(1-propanoylazetidin-3-yl)-4-pyridin-4-yl-pyrazol-3-yl]phenyl]imidazole-4-carboxamide, ADENOSINE-5'-TRIPHOSPHATE, Epidermal growth factor receptor, ...
著者Hargreaves, D.
登録日2023-07-03
公開日2024-06-05
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (1.621 Å)
主引用文献Discovery and Optimization of Potent, Efficacious and Selective Inhibitors Targeting EGFR Exon20 Insertion Mutations.
J.Med.Chem., 67, 2024
8PO2
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Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting EGFR Exon20 Insertion Mutations. Compound 33 bound to EGFRinsNPG [V948R]
分子名称: 1-cyclopropyl-~{N}-[3-[1-(1-propanoylazetidin-3-yl)-4-pyridin-4-yl-pyrazol-3-yl]phenyl]imidazole-4-carboxamide, Epidermal growth factor receptor
著者Hargreaves, D.
登録日2023-07-03
公開日2024-06-05
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (2.28 Å)
主引用文献Discovery and Optimization of Potent, Efficacious and Selective Inhibitors Targeting EGFR Exon20 Insertion Mutations.
J.Med.Chem., 67, 2024
6QB6
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Mcl1 in complex with a Fab
分子名称: Fab Heavy Chain, Fab Light Chain, Induced myeloid leukemia cell differentiation protein Mcl-1
著者Hargreaves, D.
登録日2018-12-20
公開日2019-11-06
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.24 Å)
主引用文献Antibody fragments structurally enable a drug-discovery campaign on the cancer target Mcl-1.
Acta Crystallogr D Struct Biol, 75, 2019
6QB4
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Mcl1-scFv complex with an indole acid inhibitor
分子名称: 3-[3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1~{H}-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1, scFv55
著者Hargreaves, D.
登録日2018-12-20
公開日2019-11-06
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.38 Å)
主引用文献Antibody fragments structurally enable a drug-discovery campaign on the cancer target Mcl-1.
Acta Crystallogr D Struct Biol, 75, 2019
6QB9
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Structure of an anti-Mcl1 scFv
分子名称: L(+)-TARTARIC ACID, scFv55
著者Hargreaves, D.
登録日2018-12-20
公開日2019-11-06
最終更新日2019-11-13
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Antibody fragments structurally enable a drug-discovery campaign on the cancer target Mcl-1.
Acta Crystallogr D Struct Biol, 75, 2019
9EWT
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Optimisation of Potent, Efficacious, Selective and Blood-Brain Barrier Penetrating Inhibitors Targeting EGFR Exon20 Insertion Mutations
分子名称: 1-[2-[3-[(E)-2-(5-cyclopropyl-1,3-oxazol-2-yl)ethenyl]phenyl]-3-pyridin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one, Epidermal growth factor receptor
著者Hargreaves, D.
登録日2024-04-04
公開日2024-10-16
実験手法X-RAY DIFFRACTION (3.019 Å)
主引用文献Optimization of Potent, Efficacious, Selective and Blood-Brain Barrier Penetrating Inhibitors Targeting EGFR Exon20 Insertion Mutations.
J.Med.Chem., 2024
1BDX
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BU of 1bdx by Molmil
E. COLI DNA HELICASE RUVA WITH BOUND DNA HOLLIDAY JUNCTION, ALPHA CARBONS AND PHOSPHATE ATOMS ONLY
分子名称: DNA (5'-D(P*GP*CP*AP*TP*GP*CP*AP*TP*AP*TP*GP*CP*AP*TP*GP*C)-3'), HOLLIDAY JUNCTION DNA HELICASE RUVA
著者Hargreaves, D, Rice, D.W, Sedelnikova, S.E, Artymiuk, P.J, Lloyd, R.G, Rafferty, J.B.
登録日1998-05-11
公開日1999-11-24
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (6 Å)
主引用文献Crystal structure of E.coli RuvA with bound DNA Holliday junction at 6 A resolution.
Nat.Struct.Biol., 5, 1998
5N7W
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BU of 5n7w by Molmil
Computationally designed functional antibody
分子名称: Antibody Fragment Heavy Chain, Antibody Fragment Light Chain, Interleukin-17A
著者Hargreaves, D, Breed, J.
登録日2017-02-21
公開日2018-11-14
最終更新日2018-12-05
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Computational Design of Epitope-Specific Functional Antibodies.
Cell Rep, 25, 2018
6EHV
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scFv AbVance: increasing our knowledge of antibody structural space to enable faster and better decision making in drug discovery
分子名称: scFv AbVance: increasing our knowledge of antibody structural space to enable faster and better decision making in drug discovery
著者Hargreaves, D.
登録日2017-09-15
公開日2017-11-08
最終更新日2019-10-16
実験手法X-RAY DIFFRACTION (2.54 Å)
主引用文献scFv AbVance: increasing our knowledge of antibody structural space to enable faster and better decision making in drug discovery
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