7OTM
 
 | | Cryo-EM structure of DNA-PKcs in complex with NU7441 | | Descriptor: | 8-(dibenzo[b,d]thiophen-4-yl)-2-(morpholin-4-yl)-4H-chromen-4-one, DNA-dependent protein kinase catalytic subunit,DNA-PKcs | | Authors: | Liang, S, Thomas, S.E, Blundell, T.L. | | Deposit date: | 2021-06-10 | | Release date: | 2022-01-12 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (3.33 Å) | | Cite: | Structural insights into inhibitor regulation of the DNA repair protein DNA-PKcs.
Nature, 601, 2022
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7OTP
 | | DNA-PKcs in complex with ATPgammaS-Mg | | Descriptor: | DNA-dependent protein kinase catalytic subunit,DNA-PKcs, MAGNESIUM ION, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER | | Authors: | Liang, S, Thomas, S.E, Blundell, T.L. | | Deposit date: | 2021-06-10 | | Release date: | 2022-01-12 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structural insights into inhibitor regulation of the DNA repair protein DNA-PKcs.
Nature, 601, 2022
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7OTY
 | | DNA-PKcs in complex with M3814 | | Descriptor: | (~{S})-[2-chloranyl-4-fluoranyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol, DNA-dependent protein kinase catalytic subunit,DNA-PKcs | | Authors: | Liang, S, Thomas, S.E, Blundell, T.L. | | Deposit date: | 2021-06-10 | | Release date: | 2022-01-12 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (2.96 Å) | | Cite: | Structural insights into inhibitor regulation of the DNA repair protein DNA-PKcs.
Nature, 601, 2022
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5JEC
 | | Apo-structure of humanised RadA-mutant humRadA33F | | Descriptor: | CHLORIDE ION, DNA repair and recombination protein RadA, SULFATE ION | | Authors: | Fischer, G, Marsh, M, Moschetti, T, Sharpe, T, Scott, D, Morgan, M, Ng, H, Skidmore, J, Venkitaraman, A, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2016-04-18 | | Release date: | 2016-10-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Engineering Archeal Surrogate Systems for the Development of Protein-Protein Interaction Inhibitors against Human RAD51.
J.Mol.Biol., 428, 2016
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5JEE
 | | Apo-structure of humanised RadA-mutant humRadA26F | | Descriptor: | CALCIUM ION, DNA repair and recombination protein RadA | | Authors: | Fischer, G, Marsh, M, Moschetti, T, Sharpe, T, Scott, D, Morgan, M, Ng, H, Skidmore, J, Venkitaraman, A, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2016-04-18 | | Release date: | 2016-10-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Engineering Archeal Surrogate Systems for the Development of Protein-Protein Interaction Inhibitors against Human RAD51.
J.Mol.Biol., 428, 2016
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5JFG
 | | Structure of humanised RadA-mutant humRadA22F in complex with peptide FHTA | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, DNA repair and recombination protein RadA, ... | | Authors: | Fischer, G, Marsh, M, Moschetti, T, Sharpe, T, Scott, D, Morgan, M, Ng, H, Skidmore, J, Venkitaraman, A, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2016-04-19 | | Release date: | 2016-10-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Humanisation of RadA from Pyrococcus furiosus
To Be Published
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6ZHA
 | | Cryo-EM structure of DNA-PK monomer | | Descriptor: | DNA, DNA-dependent protein kinase catalytic subunit,DNA-dependent protein kinase catalytic subunit,DNA-dependent protein kinase catalytic subunit,DNA-PKcs, X-ray repair cross-complementing protein 5, ... | | Authors: | Chaplin, A.K, Hardwick, S.W, Chirgadze, D.Y, Blundell, T.L. | | Deposit date: | 2020-06-21 | | Release date: | 2020-10-21 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (3.91 Å) | | Cite: | Dimers of DNA-PK create a stage for DNA double-strand break repair.
Nat.Struct.Mol.Biol., 28, 2021
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6ZH8
 | | Cryo-EM structure of DNA-PKcs:DNA | | Descriptor: | DNA (5'-D(P*AP*CP*TP*AP*AP*AP*AP*A)-3'), DNA (5'-D(P*AP*GP*TP*TP*TP*TP*TP*AP*GP*TP*T)-3'), DNA-dependent protein kinase catalytic subunit,DNA-PKcs | | Authors: | Chaplin, A.K, Hardwick, S.W, Chirgadze, D.Y, Blundell, T.L. | | Deposit date: | 2020-06-21 | | Release date: | 2020-10-21 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (4.14 Å) | | Cite: | Dimers of DNA-PK create a stage for DNA double-strand break repair.
Nat.Struct.Mol.Biol., 28, 2021
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6ZHE
 | | Cryo-EM structure of DNA-PK dimer | | Descriptor: | DNA (25-MER), DNA (26-MER), DNA (27-MER), ... | | Authors: | Chaplin, A.K, Hardwick, S.W, Chirgadze, D.Y, Blundell, T.L. | | Deposit date: | 2020-06-23 | | Release date: | 2020-10-21 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (7.24 Å) | | Cite: | Dimers of DNA-PK create a stage for DNA double-strand break repair.
Nat.Struct.Mol.Biol., 28, 2021
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6HXT
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5HS3
 | | Human thymidylate synthase complexed with dUMP and 3-amino-2-benzoyl-4-methylthieno[2,3-b]pyridin-6-ol | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 3-amino-2-benzoyl-4-methylthieno[2,3-b]pyridin-6-ol, Thymidylate synthase | | Authors: | Chen, D, Almqvist, H, Axelsson, H, Jafari, R, Mateus, A, Haraldsson, M, Larsson, A, Artursson, P, Molina, D.M, Lundback, T, Nordlund, P. | | Deposit date: | 2016-01-25 | | Release date: | 2016-02-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.103 Å) | | Cite: | CETSA screening identifies known and novel thymidylate synthase inhibitors and slow intracellular activation of 5-fluorouracil
Nat Commun, 7, 2016
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6ZFP
 | | Cryo-EM structure of DNA-PKcs (State 2) | | Descriptor: | DNA-dependent protein kinase catalytic subunit,DNA-PKcs,DNA-PKcs | | Authors: | Chaplin, A.K, Hardwick, S.W, Chirgadze, D.Y, Blundell, T.L. | | Deposit date: | 2020-06-17 | | Release date: | 2020-10-21 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (3.24 Å) | | Cite: | Dimers of DNA-PK create a stage for DNA double-strand break repair.
Nat.Struct.Mol.Biol., 28, 2021
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6ZH6
 | | Cryo-EM structure of DNA-PKcs:Ku80ct194 | | Descriptor: | DNA-dependent protein kinase catalytic subunit,DNA-PKcs, X-ray repair cross-complementing protein 5 | | Authors: | Chaplin, A.K, Hardwick, S.W, Chirgadze, D.Y, Blundell, T.L. | | Deposit date: | 2020-06-21 | | Release date: | 2020-10-21 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (3.93 Å) | | Cite: | Dimers of DNA-PK create a stage for DNA double-strand break repair.
Nat.Struct.Mol.Biol., 28, 2021
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6ZH4
 | | Cryo-EM structure of DNA-PKcs (State 3) | | Descriptor: | DNA-dependent protein kinase catalytic subunit,DNA-PKcs | | Authors: | Chaplin, A.K, Hardwick, S.W, Chirgadze, D.Y, Blundell, T.L. | | Deposit date: | 2020-06-20 | | Release date: | 2020-10-21 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (3.62 Å) | | Cite: | Dimers of DNA-PK create a stage for DNA double-strand break repair.
Nat.Struct.Mol.Biol., 28, 2021
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6ZH2
 | | Cryo-EM structure of DNA-PKcs (State 1) | | Descriptor: | DNA-dependent protein kinase catalytic subunit,DNA-dependent protein kinase catalytic subunit,DNA-dependent protein kinase catalytic subunit,DNA-dependent protein kinase catalytic subunit,DNA-dependent protein kinase catalytic subunit,DNA-dependent protein kinase catalytic subunit,DNA-dependent protein kinase catalytic subunit,DNA-dependent protein kinase catalytic subunit,DNA-PKcs | | Authors: | Chaplin, A.K, Hardwick, S.W, Chirgadze, D.Y, Blundell, T.L. | | Deposit date: | 2020-06-20 | | Release date: | 2020-10-21 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (3.92 Å) | | Cite: | Dimers of DNA-PK create a stage for DNA double-strand break repair.
Nat.Struct.Mol.Biol., 28, 2021
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6MJY
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6ETJ
 | | HUMAN PFKFB3 IN COMPLEX WITH KAN0438241 | | Descriptor: | 4-[[3-(5-fluoranyl-2-oxidanyl-phenyl)phenyl]sulfonylamino]-2-oxidanyl-benzoic acid, 6-O-phosphono-beta-D-fructofuranose, 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3, ... | | Authors: | Gustafsson, N.M.S, Lundback, T, Farnegardh, K, Groth, P, Wiitta, E, Jonsson, M, Hallberg, K, Pennisi, R, Huguet Ninou, A, Martinsson, J, Norstrom, C, Schultz, J, Andersson, M, Markova, N, Marttila, P, Norin, M, Olin, T, Helleday, T. | | Deposit date: | 2017-10-26 | | Release date: | 2018-11-07 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Targeting PFKFB3 radiosensitizes cancer cells and suppresses homologous recombination.
Nat Commun, 9, 2018
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5K4Z
 | | M. thermoresistible IMPDH in complex with IMP and Compound 6 | | Descriptor: | INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, ~{N}-(4-fluorophenyl)-4-(2~{H}-indazol-6-ylsulfamoyl)-3,5-dimethyl-1~{H}-pyrrole-2-carboxamide | | Authors: | Pacitto, A, Ascher, D.B, Blundell, T.L. | | Deposit date: | 2016-05-22 | | Release date: | 2016-10-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Essential but Not Vulnerable: Indazole Sulfonamides Targeting Inosine Monophosphate Dehydrogenase as Potential Leads against Mycobacterium tuberculosis.
ACS Infect Dis, 3, 2017
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5ER2
 | | High-resolution X-ray diffraction study of the complex between endothiapepsin and an oligopeptide inhibitor. the analysis of the inhibitor binding and description of the rigid body shift in the enzyme | | Descriptor: | 6-ammonio-N-{[(2R,3R)-3-{[N-(tert-butoxycarbonyl)-L-phenylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}-4-cyclohexyl-2-hydroxybutyl](2-methylpropyl)carbamoyl}-L-norleucyl-L-phenylalanine, ENDOTHIAPEPSIN | | Authors: | Sali, A, Veerapandian, B, Cooper, J.B, Foundling, S.I, Hoover, D.J, Blundell, T.L. | | Deposit date: | 1991-01-02 | | Release date: | 1991-04-15 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | High-resolution X-ray diffraction study of the complex between endothiapepsin and an oligopeptide inhibitor: the analysis of the inhibitor binding and description of the rigid body shift in the enzyme.
EMBO J., 8, 1989
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5ER1
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5EYR
 | | Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 5 at 1.57A resolution | | Descriptor: | 3-[1-[4-(methylaminomethyl)phenyl]piperidin-4-yl]-1-pyrrolidin-1-yl-propan-1-one, EthR | | Authors: | Surade, S, Blaszczyk, M, Nikiforov, P.O, Abell, C, Blundell, T.L. | | Deposit date: | 2015-11-25 | | Release date: | 2016-02-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters.
Org.Biomol.Chem., 14, 2016
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5LUQ
 | | Crystal Structure of Human DNA-dependent Protein Kinase Catalytic Subunit (DNA-PKcs) | | Descriptor: | C-terminal fragment of KU80 (KU80ct194), DNA-dependent protein kinase catalytic subunit,DNA-dependent Protein Kinase Catalytic Subunit,DNA-dependent protein kinase catalytic subunit | | Authors: | Sibanda, B.L, Chirgadze, D.Y, Ascher, D.B, Blundell, T.L. | | Deposit date: | 2016-09-09 | | Release date: | 2017-02-15 | | Last modified: | 2018-03-28 | | Method: | X-RAY DIFFRACTION (4.3 Å) | | Cite: | DNA-PKcs structure suggests an allosteric mechanism modulating DNA double-strand break repair.
Science, 355, 2017
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5J4K
 | | Structure of humanised RadA-mutant humRadA22F in complex with 1-Indane-6-carboxylic acid | | Descriptor: | 2,3-dihydro-1H-indene-2-carboxylic acid, CALCIUM ION, DNA repair and recombination protein RadA, ... | | Authors: | Fischer, G, Marsh, M, Moschetti, T, Sharpe, T, Scott, D, Morgan, M, Ng, H, Skidmore, J, Venkitaraman, A, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2016-04-01 | | Release date: | 2016-10-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.346 Å) | | Cite: | Engineering Archeal Surrogate Systems for the Development of Protein-Protein Interaction Inhibitors against Human RAD51.
J.Mol.Biol., 428, 2016
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5JED
 | | Apo-structure of humanised RadA-mutant humRadA28 | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, ... | | Authors: | Fischer, G, Marsh, M, Moschetti, T, Sharpe, T, Scott, D, Morgan, M, Ng, H, Skidmore, J, Venkitaraman, A, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2016-04-18 | | Release date: | 2016-10-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.332 Å) | | Cite: | Engineering Archeal Surrogate Systems for the Development of Protein-Protein Interaction Inhibitors against Human RAD51.
J.Mol.Biol., 428, 2016
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8OWR
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