4X0Q
 
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3JW6
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7ZX1
 | | Crystal structure of Pol theta polymerase domain in complex with compound 22 | | Descriptor: | (2~{S},3~{R})-1-[3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]-~{N}-methyl-~{N}-(3-methylphenyl)-3-oxidanyl-pyrrolidine-2-carboxamide, 2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE, DNA (5'-D(*GP*CP*GP*GP*CP*TP*GP*TP*CP*AP*TP*TP*(DDG))-3'), ... | | Authors: | Krajewski, W.W, Turnbull, A.P, Willis, S, Charles, M, Stockley, M, Heald, R.A. | | Deposit date: | 2022-05-19 | | Release date: | 2022-10-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.829 Å) | | Cite: | Discovery, Characterization, and Structure-Based Optimization of Small-Molecule In Vitro and In Vivo Probes for Human DNA Polymerase Theta.
J.Med.Chem., 65, 2022
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7ZX0
 | | Crystal structure of Pol theta polymerase domain in complex with compound 5 | | Descriptor: | 2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE, 2-[5-bromanyl-3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]oxy-~{N}-ethyl-~{N}-(3-methylphenyl)ethanamide, DNA (5'-D(*GP*CP*GP*GP*CP*TP*GP*TP*CP*AP*TP*TP*(DDG))-3'), ... | | Authors: | Krajewski, W.W, Turnbull, A.P, Willis, S, Charles, M, Stockley, M, Heald, R.A. | | Deposit date: | 2022-05-19 | | Release date: | 2022-10-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | Discovery, Characterization, and Structure-Based Optimization of Small-Molecule In Vitro and In Vivo Probes for Human DNA Polymerase Theta.
J.Med.Chem., 65, 2022
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7ZUS
 | | Crystal structure of ternary complex of Pol theta polymerase domain | | Descriptor: | 2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE, DNA (5'-D(*GP*CP*GP*GP*CP*TP*GP*TP*CP*AP*TP*TP*(DDG))-3'), DNA (5'-D(P*TP*TP*CP*CP*AP*AP*TP*GP*AP*CP*AP*GP*CP*CP*GP*C)-3'), ... | | Authors: | Krajewski, W.W, Turnbull, A.P, Willis, S, Charles, M, Stockley, M, Heald, R.A. | | Deposit date: | 2022-05-13 | | Release date: | 2022-10-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Discovery, Characterization, and Structure-Based Optimization of Small-Molecule In Vitro and In Vivo Probes for Human DNA Polymerase Theta.
J.Med.Chem., 65, 2022
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1RYR
 | | REPLICATION OF A CIS-SYN THYMINE DIMER AT ATOMIC RESOLUTION | | Descriptor: | 5'-D(*GP*GP*GP*GP*GP*AP*AP*GP*GP*AP*TP*TP*C)-3', 5'-D(*TP*TP*TP*GP*AP*AP*TP*CP*CP*TP*TP*CP*CP*CP*CP*C)-3', ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Ling, H, Boudsocq, F, Plosky, B, Woodgate, R, Yang, W. | | Deposit date: | 2003-12-22 | | Release date: | 2004-02-10 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Replication of a Cis-Syn Thymine Dimer at Atomic Resolution
Nature, 424, 2003
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1RYS
 | | REPLICATION OF A CIS-SYN THYMINE DIMER AT ATOMIC RESOLUTION | | Descriptor: | 1,2-ETHANEDIOL, 5'-D(*GP*GP*GP*GP*AP*AP*GP*GP*AP*TP*TP*CP*A)-3', 5'-D(*TP*CP*TP*TP*TP*GP*AP*AP*TP*CP*CP*TP*TP*CP*CP*CP*CP*C)-3', ... | | Authors: | Ling, H, Boudsocq, F, Plosky, B, Woodgate, R, Yang, W. | | Deposit date: | 2003-12-22 | | Release date: | 2004-02-10 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Replication of a Cis-Syn Thymine Dimer at Atomic Resolution
Nature, 424, 2003
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9C5Q
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9ASJ
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9ASL
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9BP9
 | | Human DNA polymerase theta helicase domain in complex with inhibitor AB25583, dimer form | | Descriptor: | (4P)-N-{5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl}-4-(2-methoxyphenyl)pyridine-3-carboxamide, DNA polymerase theta | | Authors: | Ito, F, Li, Z, Chen, X.S. | | Deposit date: | 2024-05-07 | | Release date: | 2024-08-28 | | Method: | ELECTRON MICROSCOPY (3.21 Å) | | Cite: | Structural basis for a Pol theta helicase small-molecule inhibitor revealed by cryo-EM.
Nat Commun, 15, 2024
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9BPA
 | | Human DNA polymerase theta helicase domain in complex with inhibitor AB25583, tetramer form | | Descriptor: | (4P)-N-{5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl}-4-(2-methoxyphenyl)pyridine-3-carboxamide, DNA polymerase theta | | Authors: | Ito, F, Li, Z, Chen, X.S. | | Deposit date: | 2024-05-07 | | Release date: | 2024-08-28 | | Method: | ELECTRON MICROSCOPY (3.21 Å) | | Cite: | Structural basis for a Pol theta helicase small-molecule inhibitor revealed by cryo-EM.
Nat Commun, 15, 2024
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9ASK
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8W0A
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9BH7
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9BH6
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9BH8
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9BHA
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9BH9
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8E23
 | | Human DNA polymerase theta in complex with allosteric inhibitor | | Descriptor: | 2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE, DNA (5'-D(*CP*GP*TP*CP*CP*AP*AP*TP*GP*AP*CP*AP*GP*CP*CP*GP*C)-3'), DNA (5'-D(*GP*C*GP*GP*CP*TP*GP*TP*CP*AP*TP*TP*G)-3'), ... | | Authors: | Mader, P, Pau, V.P.T, Sicheri, F. | | Deposit date: | 2022-08-13 | | Release date: | 2022-09-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Identification of RP-6685 , an Orally Bioavailable Compound that Inhibits the DNA Polymerase Activity of Pol theta.
J.Med.Chem., 65, 2022
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8E24
 | | Human DNA polymerase theta in complex with allosteric inhibitor | | Descriptor: | 2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE, 2-[2,4-bis(trifluoromethyl)phenyl]-N-phenyl-N-[3-(pyridazin-3-yl)prop-2-yn-1-yl]acetamide, DNA, ... | | Authors: | Mader, P, Pau, V.P.T, Sicheri, F. | | Deposit date: | 2022-08-13 | | Release date: | 2022-09-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Identification of RP-6685 , an Orally Bioavailable Compound that Inhibits the DNA Polymerase Activity of Pol theta.
J.Med.Chem., 65, 2022
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