1UOO
 
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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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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: | 2019-11-13 | | 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: | 2019-11-13 | | 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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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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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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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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7PKL
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5MES
 | | MCL1 FAB COMPLEX IN COMPLEX WITH COMPOUND 29 | | Descriptor: | (5~{R},13~{S},17~{S})-5-[[4-chloranyl-3-(2-phenylethyl)phenyl]methyl]-13-[(4-chlorophenyl)methyl]-8-methyl-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20(25),21,23-triene-3,7,15,26-tetrone, Heavy Chain, Induced myeloid leukemia cell differentiation protein Mcl-1 homolog,Induced myeloid leukemia cell differentiation protein Mcl-1, ... | | Authors: | Hargreaves, D. | | Deposit date: | 2016-11-16 | | Release date: | 2017-01-18 | | Last modified: | 2017-03-08 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors.
ACS Med Chem Lett, 8, 2017
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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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5MEV
 | | MCL1 FAB COMPLEX IN COMPLEX WITH COMPOUND 21 | | Descriptor: | (5~{R},13~{S},17~{S})-5-[(3,4-dichlorophenyl)methyl]-8-methyl-13-[(4-methylsulfonylphenyl)methyl]-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20,22,24-triene-3,7,15,26-tetrone, Fab Heavy Chain, Fab Light Chain, ... | | Authors: | Hargreaves, D. | | Deposit date: | 2016-11-16 | | Release date: | 2017-01-18 | | Last modified: | 2017-03-08 | | Method: | X-RAY DIFFRACTION (2.94 Å) | | Cite: | Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors
Acs Med.Chem.Lett., 8, 2017
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8PO4
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8PO3
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8PO2
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8PNZ
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8PO0
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8PO1
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6FS2
 | | MCL1 in complex with indole acid ligand | | Descriptor: | 7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1~{H}-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Hargreaves, D. | | Deposit date: | 2018-02-18 | | Release date: | 2018-12-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Discovery of Mcl-1-specific inhibitor AZD5991 and preclinical activity in multiple myeloma and acute myeloid leukemia.
Nat Commun, 9, 2018
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6FS0
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2D1K
 | | Ternary complex of the WH2 domain of mim with actin-dnase I | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Actin, alpha skeletal muscle, ... | | Authors: | Chereau, D, Kerff, F, Dominguez, R. | | Deposit date: | 2005-08-26 | | Release date: | 2006-09-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis for the actin-binding function of missing-in-metastasis
Structure, 15, 2007
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5A9G
 | | Manganese Superoxide Dismutase from Sphingobacterium sp. T2 | | Descriptor: | MANGANESE (II) ION, MANGANESE SUPEROXIDE DISMUTASE | | Authors: | Rashid, G.M.M, Taylor, C.R, Liu, Y, Zhang, X, Rea, D, Fulop, V, Bugg, T.D.H. | | Deposit date: | 2015-07-21 | | Release date: | 2015-08-05 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Identification of Manganese Superoxide Dismutase from Sphingobacterium Sp. T2 as a Novel Bacterial Enzyme for Lignin Oxidation.
Acs Chem.Biol., 10, 2015
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2XDW
 | | Inhibition of Prolyl Oligopeptidase with a Synthetic Unnatural Dipeptide | | Descriptor: | GLYCEROL, PROLYL ENDOPEPTIDASE, SYNTHETIC PEPTIDE PHQ-PRO-YCP, ... | | Authors: | Racys, D.T, Rea, D, Fulop, V, Wills, M. | | Deposit date: | 2010-05-09 | | Release date: | 2010-06-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Inhibition of Prolyl Oligopeptidase with a Synthetic Unnatural Dipeptide
Bioorg.Med.Chem., 18, 2010
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5FW4
 | | Structure of Thermobifida fusca DyP-type Peroxidase and Activity towards Kraft Lignin and Lignin Model Compounds | | Descriptor: | DYE-DECOLORIZING PEROXIDASE TFU_3078, OXYGEN MOLECULE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Rahmanpour, R, Rea, D, Jamshidi, S, Fulop, V, Bugg, T.D.H. | | Deposit date: | 2016-02-11 | | Release date: | 2016-04-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure of Thermobifida Fusca Dyp-Type Peroxidase and Activity Towards Kraft Lignin and Lignin Model Compounds.
Arch.Biochem.Biophys., 594, 2016
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2EB4
 | | Crystal structure of apo-HpcG | | Descriptor: | 2-oxo-hept-3-ene-1,7-dioate hydratase, SODIUM ION, THIOCYANATE ION | | Authors: | Izumi, A, Rea, D, Adachi, T, Unzai, S, Park, S.Y, Roper, D.I, Tame, J.R.H. | | Deposit date: | 2007-02-07 | | Release date: | 2007-07-17 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure and Mechanism of HpcG, a Hydratase in the Homoprotocatechuate Degradation Pathway of Escherichia coli
J.Mol.Biol., 370, 2007
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