8RPO
 
 | | BFL1 in complex with a reversible covalent ligand | | Descriptor: | (~{E})-2-cyano-3-(2-dimethylphosphorylphenyl)-~{N}-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]prop-2-enamide, Bcl-2-related protein A1 | | Authors: | Hargreaves, D. | | Deposit date: | 2024-01-16 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.791 Å) | | Cite: | 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
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8AV9
 | | INDUCED MYELOID LEUKEMIA CELL DIFFERENTIATION PROTEIN FABCOMPLEX IN COMPLEX WITH COMPOUND 1 | | Descriptor: | (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, ... | | Authors: | Hargreaves, D. | | Deposit date: | 2022-08-26 | | Release date: | 2023-05-24 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Design of rigid protein-protein interaction inhibitors enables targeting of undruggable Mcl-1.
Proc.Natl.Acad.Sci.USA, 120, 2023
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7PKL
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7AEM
 | | Studies Towards a Reversible EGFR C797S Triple Mutant Inhibitor Series | | Descriptor: | 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 | | Authors: | Hargreaves, D. | | Deposit date: | 2020-09-17 | | Release date: | 2021-04-07 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Abstract 4451: Evaluation of the therapeutic potential of phosphine oxide pyrazole inhibitors in tumors harboring EGFR C797S mutation
Cancer Res., 79, 2019
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7AEI
 | | Studies Towards a Reversible EGFR C797S Triple Mutant Inhibitor Series | | Descriptor: | 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 | | Authors: | Hargreaves, D. | | Deposit date: | 2020-09-17 | | Release date: | 2021-06-02 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Abstract 4451: Evaluation of the therapeutic potential of phosphine oxide pyrazole inhibitors in tumors harboring EGFR C797S mutation
Cancer Res., 79, 2019
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7Z5X
 | | ROS1 with AstraZeneca ligand 2 | | Descriptor: | (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 | | Authors: | Hargreaves, D. | | Deposit date: | 2022-03-10 | | Release date: | 2022-08-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.035 Å) | | Cite: | Virtual Screening in the Cloud Identifies Potent and Selective ROS1 Kinase Inhibitors.
J.Chem.Inf.Model., 62, 2022
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7Z5W
 | | ROS1 with AstraZeneca ligand 1 | | Descriptor: | 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 | | Authors: | Hargreaves, D. | | Deposit date: | 2022-03-10 | | Release date: | 2022-08-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.254 Å) | | Cite: | Virtual Screening in the Cloud Identifies Potent and Selective ROS1 Kinase Inhibitors.
J.Chem.Inf.Model., 62, 2022
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6RNU
 | | BCL-XL in a complex with a covalent small molecule inhibitor | | Descriptor: | 4-(4-fluorophenyl)-3-fluorosulfonyl-benzoic acid, BROMIDE ION, Bcl-2-like protein 1 | | Authors: | Hargreaves, D. | | Deposit date: | 2019-05-09 | | Release date: | 2019-10-02 | | Last modified: | 2019-11-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery and optimization of covalent Bcl-xL antagonists.
Bioorg.Med.Chem.Lett., 29, 2019
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9FKZ
 | | Discovery of a Series of Covalent, Cell Active Bfl-1 Inhibitors | | Descriptor: | Bcl-2-related protein A1, ~{N}-[4-[(1~{R},3~{R})-3-azanylcyclopentyl]oxyphenyl]-~{N}-[(4-chlorophenyl)methyl]prop-2-enamide | | Authors: | Hargreaves, D. | | Deposit date: | 2024-06-04 | | Release date: | 2024-10-02 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.684 Å) | | Cite: | Structure-Based Optimization of a Series of Covalent, Cell Active Bfl-1 Inhibitors.
J.Med.Chem., 67, 2024
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9FL0
 | | Discovery of a Series of Covalent, Cell Active Bfl-1 Inhibitors | | Descriptor: | Bcl-2-related protein A1, ~{N}-[(4-chlorophenyl)methyl]-~{N}-(4-fluorophenyl)prop-2-enamide | | Authors: | Hargreaves, D. | | Deposit date: | 2024-06-04 | | Release date: | 2024-10-02 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Structure-Based Optimization of a Series of Covalent, Cell Active Bfl-1 Inhibitors.
J.Med.Chem., 67, 2024
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9FKY
 | | Discovery of a Series of Covalent, Cell Active Bfl-1 Inhibitors | | Descriptor: | 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 | | Authors: | Hargreaves, D. | | Deposit date: | 2024-06-04 | | Release date: | 2024-10-02 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.557 Å) | | Cite: | Structure-Based Optimization of a Series of Covalent, Cell Active Bfl-1 Inhibitors.
J.Med.Chem., 67, 2024
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1M1F
 | | Kid toxin protein from E.coli plasmid R1 | | Descriptor: | Kid toxin protein, PHOSPHATE ION | | Authors: | Hargreaves, D, Santos-Sierra, S, Giraldo, R, Sabariegos-Jareno, R, de la Cueva-Mendez, G, Boelens, R, Diaz-Orejas, R, Rafferty, J.B. | | Deposit date: | 2002-06-19 | | Release date: | 2002-11-20 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structural and Functional Analysis of the Kid toxin protein from E.coli plasmid R1
Structure, 10, 2002
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8PO0
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8PO3
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8PNZ
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8PO1
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8PO4
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8PO2
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6QB6
 | | Mcl1 in complex with a Fab | | Descriptor: | Fab Heavy Chain, Fab Light Chain, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Hargreaves, D. | | Deposit date: | 2018-12-20 | | Release date: | 2019-11-06 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Antibody fragments structurally enable a drug-discovery campaign on the cancer target Mcl-1.
Acta Crystallogr D Struct Biol, 75, 2019
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6QB4
 | | Mcl1-scFv complex with an indole acid inhibitor | | Descriptor: | 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 | | Authors: | Hargreaves, D. | | Deposit date: | 2018-12-20 | | Release date: | 2019-11-06 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Antibody fragments structurally enable a drug-discovery campaign on the cancer target Mcl-1.
Acta Crystallogr D Struct Biol, 75, 2019
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6QB9
 | | Structure of an anti-Mcl1 scFv | | Descriptor: | L(+)-TARTARIC ACID, scFv55 | | Authors: | Hargreaves, D. | | Deposit date: | 2018-12-20 | | Release date: | 2019-11-06 | | Last modified: | 2019-11-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Antibody fragments structurally enable a drug-discovery campaign on the cancer target Mcl-1.
Acta Crystallogr D Struct Biol, 75, 2019
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9EWT
 | | Optimisation of Potent, Efficacious, Selective and Blood-Brain Barrier Penetrating Inhibitors Targeting EGFR Exon20 Insertion Mutations | | Descriptor: | 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 | | Authors: | Hargreaves, D. | | Deposit date: | 2024-04-04 | | Release date: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3.019 Å) | | Cite: | Optimization of Potent, Efficacious, Selective and Blood-Brain Barrier Penetrating Inhibitors Targeting EGFR Exon20 Insertion Mutations.
J.Med.Chem., 2024
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1BDX
 | | E. COLI DNA HELICASE RUVA WITH BOUND DNA HOLLIDAY JUNCTION, ALPHA CARBONS AND PHOSPHATE ATOMS ONLY | | Descriptor: | 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 | | Authors: | Hargreaves, D, Rice, D.W, Sedelnikova, S.E, Artymiuk, P.J, Lloyd, R.G, Rafferty, J.B. | | Deposit date: | 1998-05-11 | | Release date: | 1999-11-24 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (6 Å) | | Cite: | Crystal structure of E.coli RuvA with bound DNA Holliday junction at 6 A resolution.
Nat.Struct.Biol., 5, 1998
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5N7W
 | | Computationally designed functional antibody | | Descriptor: | Antibody Fragment Heavy Chain, Antibody Fragment Light Chain, Interleukin-17A | | Authors: | Hargreaves, D, Breed, J. | | Deposit date: | 2017-02-21 | | Release date: | 2018-11-14 | | Last modified: | 2018-12-05 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Computational Design of Epitope-Specific Functional Antibodies.
Cell Rep, 25, 2018
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6EHV
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