2025-08-16_00000149|ligand|9D6O

Loop-Deleted DNA Polymerase Theta Polymerase Domain in Complex with a dsDNA Overhang and an Allosteric Inhibitor; X-ray diffraction 3.31Å
Protein #1 652 residues (96% 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 A1A2D

InChI=1S/C21H18F7N3O4/c1-29(14-4-2-13(22)3-5-14)19(34)35-17-15(21(26,27)28)10-12(20(23,24)25)11-16(17)31-7-6-30(8-9-32)18(31)33/h2-5,10-11,32H,6-9H2,1H3

CN(c1ccc(cc1)F)C(=O)Oc2c(cc(cc2N3CCN(C3=O)CCO)C(F)(F)F)C(F)(F)F
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