2025-08-16_00000148|ligand|9D6N

Loop-Deleted DNA Polymerase Theta in Complex with a dsDNA Overhang and an Allostertic Inhibitor; X-ray diffraction 2.43Å
Protein #1 652 residues (98% resolved)

SSSSESLSIIDVASDQNLFQTFIKEWRCKKRFSISLACEKIRGSGDDTLVVGLAVCWGGRDAYYFSLGGSGGLDPSLTLKDRMWYLQSCLRKESDKECSVVIYDFIQSYKILLLSCGISLEQSYEDPKVACWLLDPDSQEPTLHSIVTSFLPHELPLLEGMETSQGIQSLGLNAGSEHSGRYRASVESILIFNSMNQLNSLLQKENLQDVFRKVEMPSQYCLALLELNGIGFSTAECESQKHIMQAKLDAIETQAYQLAGHSFSFTSSDDIAEVLFLELKLPPGGSGGQFSTSKDVLNKLKALHPLPGLILEWRRITNAITKVVFPLQREKCLNPFLGMERIYPVSQSHTATGRITFTEPNIQNVPRDFEIKMGGSGGMPFSISMRHAFVPFPGGSILAADYSQLELRILAHLSHDRRLIQVLNTGADVFRSIAAEWKMIEPESVGDDLRQQAKQICYGIIYGMGAKSLGEQMGIKENDAACYIDSFKSRYTGINQFMTETVKNCKRDGFVQTILGRRRYLPGIKDNNPYRKAHAERQAINTIVQGSAADIVKIATVNIQKQLETFHSTFKSHGHREGMLQSDGGSGGCPIRGGFFILQLHDELLYEVAEEDVVQVAQIVKNEMESAVKLSVKLKVKVKIGASWGELKDFDV

SSSSESLSIIDVASDQNLFQTFIKEWRCKKRFSISLACEKIRGSGDDTLVVGLAVCWGGRDAYYFSLGGSGGLDPSLTLKDRMWYLQSCLRKESDKECSVVIYDFIQSYKILLLSCGISLEQSYEDPKVACWLLDPDSQEPTLHSIVTSFLPHELPLLEGMETSQGIQSLGLNAGSEHSGRYRASVESILIFNSMNQLNSLLQKENLQDVFRKVEMPSQYCLALLELNGIGFSTAECESQKHIMQAKLDAIETQAYQLAGHSFSFTSSDDIAEVLFLELKLPPGGSGGQFSTSKDVLNKLKALHPLPGLILEWRRITNAITKVVFPLQREKCLNPFLGMERIYPVSQSHTATGRITFTEPNIQNVPRDFEIKMGGSGGMPFSISMRHAFVPFPGGSILAADYSQLELRILAHLSHDRRLIQVLNTGADVFRSIAAEWKMIEPESVGDDLRQQAKQICYGIIYGMGAKSLGEQMGIKENDAACYIDSFKSRYTGINQFMTETVKNCKRDGFVQTILGRRRYLPGIKDNNPYRKAHAERQAINTIVQGSAADIVKIATVNIQKQLETFHSTFKSHGHREGMLQSDGGSGGCPIRGGFFILQLHDELLYEVAEEDVVQVAQIVKNEMESAVKLSVKLKVKVKIGASWGELKDFDV
DNA #2 24 bases

(DG)(DC)(DG)(DA)(DG)(DA)(DC)(DT)(DC)(DC)(DG)(DC)(DG)(DC)(DT)(DG)(DC)(DG)(DA)(DC)(DG)(DT)(DC)(DG)

GCGAGACTCCGCGCTGCGACGTCG
DNA #3 14 bases

(DC)(DG)(DA)(DC)(DG)(DT)(DC)(DG)(DC)(DA)(DG)(DC)(DG)(DC)

CGACGTCGCAGCGC
Non polymer #4 A1A2C

InChI=1S/C24H25F7N4O4/c1-32(2)12-17(36)13-34-8-9-35(21(34)37)19-11-14(23(26,27)28)10-18(24(29,30)31)20(19)39-22(38)33(3)16-6-4-15(25)5-7-16/h4-7,10-11,17,36H,8-9,12-13H2,1-3H3

CN(C)C[C@@H](CN1CCN(C1=O)c2cc(cc(c2OC(=O)N(C)c3ccc(cc3)F)C(F)(F)F)C(F)(F)F)O
Non polymer #5 DG3

InChI=1S/C10H16N5O12P3/c11-10-13-8-7(9(16)14-10)12-4-15(8)6-2-1-5(25-6)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h4-6H,1-3H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,11,13,14,16)/t5-,6+/m0/s1

c1nc2c(n1[C@H]3CC[C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)N=C(NC2=O)N
Non polymer #6 MG

InChI=1S/Mg/q+2

[Mg+2]
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Reference