9YSH

Allosteric inhibitor of human DNA polymerase theta

This is a non-PDB format compatible entry.

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)	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*C)-3')	polymer	17	5157.4	2		synthetic construct
3	C, F (C, F)	DNA (5'-D(*GP*GP*CP*TP*GP*TP*CP*AP*TP*TP*G)-3')	polymer	13	3998.6	2		synthetic construct
4	G, M (A, D)	MAGNESIUM ION	non-polymer		24.3	2	Chemie (MG) PubChem (888)
5	H, P (A, F)	2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE	non-polymer		491.2	2	Chemie (DG3)
6	I, J, N (A, D)	N-(4-{2-[2,4-bis(trifluoromethyl)phenyl]-N-phenylacetamido}but-2-yn-1-yl)pyridine-3-carboxamide	non-polymer		519.4	3	Chemie (A1CZX) PubChem (168271607)
7	K, L, O (A, C, D)	GLYCEROL	non-polymer		92.1	3	Chemie (GOL) PubChem (753)
8	Q, R, S, T, U... (A, B, C, D, E...)	water	water		18.0	132	Chemie (HOH)

Sequence modifications

A, D: 2 - 668 (UniProt: O75417)

PDB	External Database	Details
Gly 1	-	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	10
	Total formula weight	2865.6
All*	Total formula weight	171577.6

*Water molecules are not included.