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PDB: 518 件
7OTM
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Cryo-EM structure of DNA-PKcs in complex with NU7441
分子名称: 8-(dibenzo[b,d]thiophen-4-yl)-2-(morpholin-4-yl)-4H-chromen-4-one, DNA-dependent protein kinase catalytic subunit,DNA-PKcs
著者Liang, S, Thomas, S.E, Blundell, T.L.
登録日2021-06-10
公開日2022-01-12
最終更新日2024-07-17
実験手法ELECTRON MICROSCOPY (3.33 Å)
主引用文献Structural insights into inhibitor regulation of the DNA repair protein DNA-PKcs.
Nature, 601, 2022
7OTP
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BU of 7otp by Molmil
DNA-PKcs in complex with ATPgammaS-Mg
分子名称: DNA-dependent protein kinase catalytic subunit,DNA-PKcs, MAGNESIUM ION, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER
著者Liang, S, Thomas, S.E, Blundell, T.L.
登録日2021-06-10
公開日2022-01-12
最終更新日2024-07-17
実験手法ELECTRON MICROSCOPY (3.4 Å)
主引用文献Structural insights into inhibitor regulation of the DNA repair protein DNA-PKcs.
Nature, 601, 2022
7OTY
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BU of 7oty by Molmil
DNA-PKcs in complex with M3814
分子名称: (~{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
著者Liang, S, Thomas, S.E, Blundell, T.L.
登録日2021-06-10
公開日2022-01-12
最終更新日2024-07-17
実験手法ELECTRON MICROSCOPY (2.96 Å)
主引用文献Structural insights into inhibitor regulation of the DNA repair protein DNA-PKcs.
Nature, 601, 2022
5JEC
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BU of 5jec by Molmil
Apo-structure of humanised RadA-mutant humRadA33F
分子名称: CHLORIDE ION, DNA repair and recombination protein RadA, SULFATE ION
著者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.
登録日2016-04-18
公開日2016-10-19
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.34 Å)
主引用文献Engineering Archeal Surrogate Systems for the Development of Protein-Protein Interaction Inhibitors against Human RAD51.
J.Mol.Biol., 428, 2016
5JEE
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BU of 5jee by Molmil
Apo-structure of humanised RadA-mutant humRadA26F
分子名称: CALCIUM ION, DNA repair and recombination protein RadA
著者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.
登録日2016-04-18
公開日2016-10-19
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Engineering Archeal Surrogate Systems for the Development of Protein-Protein Interaction Inhibitors against Human RAD51.
J.Mol.Biol., 428, 2016
5JFG
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BU of 5jfg by Molmil
Structure of humanised RadA-mutant humRadA22F in complex with peptide FHTA
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, DNA repair and recombination protein RadA, ...
著者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.
登録日2016-04-19
公開日2016-10-26
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.77 Å)
主引用文献Humanisation of RadA from Pyrococcus furiosus
To Be Published
6ZHA
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BU of 6zha by Molmil
Cryo-EM structure of DNA-PK monomer
分子名称: 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, ...
著者Chaplin, A.K, Hardwick, S.W, Chirgadze, D.Y, Blundell, T.L.
登録日2020-06-21
公開日2020-10-21
最終更新日2024-05-01
実験手法ELECTRON MICROSCOPY (3.91 Å)
主引用文献Dimers of DNA-PK create a stage for DNA double-strand break repair.
Nat.Struct.Mol.Biol., 28, 2021
6ZH8
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Cryo-EM structure of DNA-PKcs:DNA
分子名称: 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
著者Chaplin, A.K, Hardwick, S.W, Chirgadze, D.Y, Blundell, T.L.
登録日2020-06-21
公開日2020-10-21
最終更新日2024-05-01
実験手法ELECTRON MICROSCOPY (4.14 Å)
主引用文献Dimers of DNA-PK create a stage for DNA double-strand break repair.
Nat.Struct.Mol.Biol., 28, 2021
6ZHE
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Cryo-EM structure of DNA-PK dimer
分子名称: DNA (25-MER), DNA (26-MER), DNA (27-MER), ...
著者Chaplin, A.K, Hardwick, S.W, Chirgadze, D.Y, Blundell, T.L.
登録日2020-06-23
公開日2020-10-21
最終更新日2024-05-01
実験手法ELECTRON MICROSCOPY (7.24 Å)
主引用文献Dimers of DNA-PK create a stage for DNA double-strand break repair.
Nat.Struct.Mol.Biol., 28, 2021
6HXT
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BU of 6hxt by Molmil
Crystal structure of the head domain of human CCDC61
分子名称: Coiled-coil domain-containing protein 61
著者Ochi, T, Blundell, T.L, van Breugel, M.
登録日2018-10-18
公開日2020-04-29
最終更新日2020-06-10
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献CCDC61/VFL3 Is a Paralog of SAS6 and Promotes Ciliary Functions.
Structure, 28, 2020
5HS3
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BU of 5hs3 by Molmil
Human thymidylate synthase complexed with dUMP and 3-amino-2-benzoyl-4-methylthieno[2,3-b]pyridin-6-ol
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 3-amino-2-benzoyl-4-methylthieno[2,3-b]pyridin-6-ol, Thymidylate synthase
著者Chen, D, Almqvist, H, Axelsson, H, Jafari, R, Mateus, A, Haraldsson, M, Larsson, A, Artursson, P, Molina, D.M, Lundback, T, Nordlund, P.
登録日2016-01-25
公開日2016-02-24
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (3.103 Å)
主引用文献CETSA screening identifies known and novel thymidylate synthase inhibitors and slow intracellular activation of 5-fluorouracil
Nat Commun, 7, 2016
6ZFP
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BU of 6zfp by Molmil
Cryo-EM structure of DNA-PKcs (State 2)
分子名称: DNA-dependent protein kinase catalytic subunit,DNA-PKcs,DNA-PKcs
著者Chaplin, A.K, Hardwick, S.W, Chirgadze, D.Y, Blundell, T.L.
登録日2020-06-17
公開日2020-10-21
最終更新日2024-05-01
実験手法ELECTRON MICROSCOPY (3.24 Å)
主引用文献Dimers of DNA-PK create a stage for DNA double-strand break repair.
Nat.Struct.Mol.Biol., 28, 2021
6ZH6
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BU of 6zh6 by Molmil
Cryo-EM structure of DNA-PKcs:Ku80ct194
分子名称: DNA-dependent protein kinase catalytic subunit,DNA-PKcs, X-ray repair cross-complementing protein 5
著者Chaplin, A.K, Hardwick, S.W, Chirgadze, D.Y, Blundell, T.L.
登録日2020-06-21
公開日2020-10-21
最終更新日2024-05-01
実験手法ELECTRON MICROSCOPY (3.93 Å)
主引用文献Dimers of DNA-PK create a stage for DNA double-strand break repair.
Nat.Struct.Mol.Biol., 28, 2021
6ZH4
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BU of 6zh4 by Molmil
Cryo-EM structure of DNA-PKcs (State 3)
分子名称: DNA-dependent protein kinase catalytic subunit,DNA-PKcs
著者Chaplin, A.K, Hardwick, S.W, Chirgadze, D.Y, Blundell, T.L.
登録日2020-06-20
公開日2020-10-21
最終更新日2024-05-01
実験手法ELECTRON MICROSCOPY (3.62 Å)
主引用文献Dimers of DNA-PK create a stage for DNA double-strand break repair.
Nat.Struct.Mol.Biol., 28, 2021
6ZH2
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BU of 6zh2 by Molmil
Cryo-EM structure of DNA-PKcs (State 1)
分子名称: 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
著者Chaplin, A.K, Hardwick, S.W, Chirgadze, D.Y, Blundell, T.L.
登録日2020-06-20
公開日2020-10-21
最終更新日2024-05-01
実験手法ELECTRON MICROSCOPY (3.92 Å)
主引用文献Dimers of DNA-PK create a stage for DNA double-strand break repair.
Nat.Struct.Mol.Biol., 28, 2021
6MJY
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BU of 6mjy by Molmil
M. thermoresistible GuaB2 delta-CBS in complex with 6Cl-IMP
分子名称: 6-CHLOROPURINE RIBOSIDE, 5'-MONOPHOSPHATE, Inosine-5'-monophosphate dehydrogenase
著者Ascher, D.B, Pacitto, A, Blundell, T.L.
登録日2018-09-23
公開日2019-09-25
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.56 Å)
主引用文献Covalent inactivation of Mycobacterium thermoresistibile inosine-5'-monophosphate dehydrogenase (IMPDH).
Bioorg.Med.Chem.Lett., 30, 2020
6ETJ
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BU of 6etj by Molmil
HUMAN PFKFB3 IN COMPLEX WITH KAN0438241
分子名称: 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, ...
著者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.
登録日2017-10-26
公開日2018-11-07
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.51 Å)
主引用文献Targeting PFKFB3 radiosensitizes cancer cells and suppresses homologous recombination.
Nat Commun, 9, 2018
5K4Z
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M. thermoresistible IMPDH in complex with IMP and Compound 6
分子名称: 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
著者Pacitto, A, Ascher, D.B, Blundell, T.L.
登録日2016-05-22
公開日2016-10-19
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Essential but Not Vulnerable: Indazole Sulfonamides Targeting Inosine Monophosphate Dehydrogenase as Potential Leads against Mycobacterium tuberculosis.
ACS Infect Dis, 3, 2017
5ER2
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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
分子名称: 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
著者Sali, A, Veerapandian, B, Cooper, J.B, Foundling, S.I, Hoover, D.J, Blundell, T.L.
登録日1991-01-02
公開日1991-04-15
最終更新日2017-11-29
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献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
5ER1
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BU of 5er1 by Molmil
A rational approach to the design of antihypertensives. X-ray studies of complexes between aspartic proteinases and aminoalcohol renin inhibitors
分子名称: ENDOTHIAPEPSIN, methyl N-[(2S,3S)-3-amino-2-hydroxy-5-methylhexyl]-L-valyl-L-isoleucyl-L-phenylalaninate
著者Cooper, J.B, Foundling, S.I, Blundell, T.L.
登録日1990-11-07
公開日1991-01-15
最終更新日2017-11-29
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献A Rational Approach to the Design of Antihypertensives. X-Ray Studies of Complexes between Aspartic Proteinases and Aminoalcohol Renin Inhibitors
Topics in Medicinal Chemistry, 1988
5EYR
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BU of 5eyr by Molmil
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 5 at 1.57A resolution
分子名称: 3-[1-[4-(methylaminomethyl)phenyl]piperidin-4-yl]-1-pyrrolidin-1-yl-propan-1-one, EthR
著者Surade, S, Blaszczyk, M, Nikiforov, P.O, Abell, C, Blundell, T.L.
登録日2015-11-25
公開日2016-02-03
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.57 Å)
主引用文献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
5LUQ
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BU of 5luq by Molmil
Crystal Structure of Human DNA-dependent Protein Kinase Catalytic Subunit (DNA-PKcs)
分子名称: C-terminal fragment of KU80 (KU80ct194), DNA-dependent protein kinase catalytic subunit,DNA-dependent Protein Kinase Catalytic Subunit,DNA-dependent protein kinase catalytic subunit
著者Sibanda, B.L, Chirgadze, D.Y, Ascher, D.B, Blundell, T.L.
登録日2016-09-09
公開日2017-02-15
最終更新日2018-03-28
実験手法X-RAY DIFFRACTION (4.3 Å)
主引用文献DNA-PKcs structure suggests an allosteric mechanism modulating DNA double-strand break repair.
Science, 355, 2017
5J4K
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BU of 5j4k by Molmil
Structure of humanised RadA-mutant humRadA22F in complex with 1-Indane-6-carboxylic acid
分子名称: 2,3-dihydro-1H-indene-2-carboxylic acid, CALCIUM ION, DNA repair and recombination protein RadA, ...
著者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.
登録日2016-04-01
公開日2016-10-26
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.346 Å)
主引用文献Engineering Archeal Surrogate Systems for the Development of Protein-Protein Interaction Inhibitors against Human RAD51.
J.Mol.Biol., 428, 2016
5JED
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BU of 5jed by Molmil
Apo-structure of humanised RadA-mutant humRadA28
分子名称: (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, ...
著者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.
登録日2016-04-18
公開日2016-10-19
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.332 Å)
主引用文献Engineering Archeal Surrogate Systems for the Development of Protein-Protein Interaction Inhibitors against Human RAD51.
J.Mol.Biol., 428, 2016
8OWR
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BU of 8owr by Molmil
Crystal structure of Mycobacterium smegmatis CoaB in complex with CTP and 2-(1-(3,4-dihydroxyphenyl)-5-(3-hydroxyphenyl)-1H-indol-3-yl)-2-oxoacetic acid
分子名称: 2-[1-[3,4-bis(oxidanyl)phenyl]-5-(3-hydroxyphenyl)indol-3-yl]-2-oxidanylidene-ethanoic acid, ACETATE ION, CALCIUM ION, ...
著者Mendes, V, Blundell, T.L.
登録日2023-04-28
公開日2024-05-08
実験手法X-RAY DIFFRACTION (2.439 Å)
主引用文献Development of new inhibitors against M. tuberculosis CoaBC using a fragment based approach.
To Be Published

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件を2024-07-24に公開中

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