9W11

Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with beta-zearalenol

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Estrogen receptor	polymer	263	29701.0	2	UniProt (P03372) Pfam (PF00104)	Homo sapiens (human)	ER,ER-alpha,Estradiol receptor,Nuclear receptor subfamily 3 group A member 1
2	C, E (A, B)	(3S,7S,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one	non-polymer		320.4	2	Chemie (ZHB) PubChem (16236084) PubChem (22770842) PubChem (104847) PubChem (134602) PubChem (24051735) PubChem (5284645) PubChem (6427035) PubChem (6437352) PubChem (107645) PubChem (6915834) PubChem (7592428) PubChem (7592429) PubChem (7592432) PubChem (7592435) PubChem (13932155) PubChem (5284657) PubChem (5933650) PubChem (102258135) PubChem (125136540) PubChem (131665000) PubChem (133687345)
3	D (A)	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	1	Chemie (PEG) PubChem (8117)
4	F, G (B)	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
5	H (B)	1,2-ETHANEDIOL	non-polymer		62.1	1	Chemie (EDO)
6	I, J (A, B)	water	water		18.0	215	Chemie (HOH)

Sequence modifications

A, B: 305 - 600 (UniProt: P03372)

PDB	External Database	Details
Gly 300	-	expression tag
Ala 301	-	expression tag
Gly 302	-	expression tag
Ala 303	-	expression tag
Gly 304	-	expression tag
Ser 537	Tyr 537	engineered mutation
Ala 601	-	expression tag
Ile 602	-	expression tag
Leu 603	-	expression tag
His 604	-	expression tag
Arg 605	-	expression tag
Leu 606	-	expression tag
Leu 607	-	expression tag
Gln 608	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	59401.9
Non-Polymers*	Number of molecules	6
	Total formula weight	1001.1
All*	Total formula weight	60403.0

*Water molecules are not included.