1M18

LIGAND BINDING ALTERS THE STRUCTURE AND DYNAMICS OF NUCLEOSOMAL DNA

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (I, J)	Palindromic 146 Base Pair DNA Fragment	polymer	146	45054.8	2
2	C, G (A, E)	Histone H3.2	polymer	135	15320.0	2	UniProt (P02302) Pfam (PF00125)	Xenopus laevis (African clawed frog)
3	D, H (B, F)	Histone H4	polymer	102	11263.2	2	UniProt (P02304) Pfam (PF15511) UniProt (by SIFTS) (P62799)	Xenopus laevis (African clawed frog)
4	E, I (C, G)	Histone H2A.1	polymer	129	13962.2	2	UniProt (P06897) Pfam (PF00125) Pfam (PF16211)	Xenopus laevis (African clawed frog)
5	F, J (D, H)	Histone H2B.1	polymer	125	13848.1	2	UniProt (P02281) Pfam (PF00125)	Xenopus laevis (African clawed frog)
6	K, L, M, N, P... (I, J, D)	MANGANESE (II) ION	non-polymer		54.9	11	Chemie (MN)
7	O, V (I, J)	N-[5-[[4-[[5-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxidanylidene-propyl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]amino]-4-oxidanylidene-butyl]carbamoyl]-1-methyl-pyrrol-3-yl]-1-methyl-4-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]imidazole-2-carboxamide	non-polymer		1222.3	2	Chemie (1SZ)
8	AA, BA, CA, DA, EA... (B, C, D, E, F...)	water	water		18.0	513	Chemie (HOH)

Sequence modifications

A, E: 401 - 535 (UniProt: P02302)

PDB	External Database	Details
Ser 486	Arg 86	SEE REMARK 999

C, G: 801 - 929 (UniProt: P06897)

PDB	External Database	Details
Arg 899	Gly 99	SEE REMARK 999

D, H: 1198 - 1322 (UniProt: P02281)

PDB	External Database	Details
Thr 1229	Ser 32	variant

Contents of the asymmetric unit

Polymers	Number of chains	10
	Total formula weight	198896.9
Non-Polymers*	Number of molecules	13
	Total formula weight	3049.0
All*	Total formula weight	201945.8

*Water molecules are not included.