8E23

Human DNA polymerase theta in complex with allosteric inhibitor

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, D (A, D)	DNA polymerase theta	polymer	668	75200.1	2	UniProt (O75417) Pfam (PF00476)	Homo sapiens (human)	DNA polymerase eta
2	B, E (B, E)	DNA (5'-D(*CP*GP*TP*CP*CP*AP*AP*TP*GP*AP*CP*AP*GP*CP*CP*GP*C)-3')	polymer	17	5157.4	2		synthetic construct
3	C, F (C, F)	DNA (5'-D(*GP*C*GP*GP*CP*TP*GP*TP*CP*AP*TP*TP*G)-3')	polymer	13	3998.6	2		synthetic construct
4	G, J (A, D)	MAGNESIUM ION	non-polymer		24.3	2	Chemie (MG)
5	H, K (A, D)	2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE	non-polymer		491.2	2	Chemie (DG3)
6	I (A)	N-methyl-N-phenyl[(3aM)-3-(trifluoromethyl)cyclopenta[c]pyrazol-2(1H)-yl]ethanethioamide	non-polymer		337.4	1	Chemie (UAF)
7	L, M, N, O (A, C, D, E)	water	water		18.0	91	Chemie (HOH)

Sequence modifications

A, D: 1818 - 2590 (UniProt: O75417)

PDB	External Database	Details
Gly 1817	-	expression tag
-	Ala 1868	deletion
-	Thr 1869	deletion
-	Ile 1870	deletion
-	Gly 1871	deletion
-	Ser 1872	deletion
-	Arg 1873	deletion
-	Phe 1874	deletion
-	Lys 1875	deletion
-	Gln 1876	deletion
-	Ala 1877	deletion
-	Ser 1878	deletion
-	Ser 1879	deletion
-	Pro 1880	deletion
-	Gln 1881	deletion
-	Glu 1882	deletion
-	Ile 1883	deletion
-	Pro 1884	deletion
-	Ile 1885	deletion
-	Arg 1886	deletion
-	Asp 1887	deletion
-	Asp 1888	deletion
-	Gln 1921	deletion
-	Lys 1922	deletion
-	His 1923	deletion
-	Ser 1924	deletion
-	Glu 1925	deletion
-	Ile 1926	deletion
-	Ser 1927	deletion
-	Ala 1928	deletion
-	Ser 1929	deletion
-	Leu 1930	deletion
-	Val 1931	deletion
-	Pro 1932	deletion
-	Pro 1933	deletion
-	Met 2149	deletion
-	Lys 2150	deletion
-	Asn 2151	deletion
-	Gln 2152	deletion
-	Gly 2153	deletion
-	Ser 2154	deletion
-	Lys 2155	deletion
-	Lys 2156	deletion
-	Thr 2157	deletion
-	Leu 2158	deletion
-	Gly 2159	deletion
-	Ser 2160	deletion
-	Thr 2161	deletion
-	Arg 2162	deletion
-	Arg 2163	deletion
-	Gly 2164	deletion
-	Ile 2165	deletion
-	Asp 2166	deletion
-	Asn 2167	deletion
-	Gly 2168	deletion
-	Arg 2169	deletion
-	Lys 2170	deletion
-	Leu 2171	deletion
-	Arg 2172	deletion
-	Val 2264	deletion
-	Gly 2265	deletion
-	Glu 2266	deletion
-	Ser 2267	deletion
-	Pro 2268	deletion
-	Pro 2269	deletion
-	Ser 2270	deletion
-	Gln 2271	deletion
-	Ala 2272	deletion
-	Val 2273	deletion
-	Gly 2274	deletion
-	Lys 2275	deletion
-	Gly 2276	deletion
-	Leu 2277	deletion
-	Leu 2278	deletion
-	Pro 2279	deletion
-	Met 2280	deletion
-	Gly 2281	deletion
-	Arg 2282	deletion
-	Gly 2283	deletion
-	Lys 2284	deletion
-	Tyr 2285	deletion
-	Lys 2286	deletion
-	Lys 2287	deletion
-	Gly 2288	deletion
-	Phe 2289	deletion
-	Ser 2290	deletion
-	Val 2291	deletion
-	Asn 2292	deletion
-	Pro 2293	deletion
-	Arg 2294	deletion
-	Cys 2295	deletion
-	Gln 2296	deletion
-	Ala 2297	deletion
-	Gln 2298	deletion
-	Met 2299	deletion
-	Glu 2300	deletion
-	Glu 2301	deletion
-	Arg 2302	deletion
-	Ala 2303	deletion
-	Leu 2516	deletion
-	Ser 2517	deletion
-	Arg 2518	deletion
-	Lys 2519	deletion
-	Arg 2520	deletion
-	Lys 2521	deletion
-	Leu 2522	deletion
-	Gln 2523	deletion

Contents of the asymmetric unit

Polymers	Number of chains	6
	Total formula weight	168712.0
Non-Polymers*	Number of molecules	5
	Total formula weight	1368.3
All*	Total formula weight	170080.4

*Water molecules are not included.