6PET

Crystal structure of 8-hydroxychromene compound 30 bound to estrogen receptor alpha

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	D, A, C, B	Estrogen receptor	polymer	280	31980.3	4	UniProt (P03372) Pfam (PF00104) In PDB	Homo sapiens (Human)	ER,ER-alpha,Estradiol receptor,Nuclear receptor subfamily 3 group A member 1
2	D, C	(2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol	non-polymer		456.3	2	Chemie (G9J)
3	A, B	(2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-8-ol	non-polymer		461.5	2	Chemie (ODY)
4	A	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
5	B	DIMETHYL SULFOXIDE	non-polymer		78.1	1	Chemie (DMS)
6		water	water		18.0	93	Chemie (HOH)

Sequence modifications

D, A, C, B: 298 - 553 (UniProt: P03372)

PDB	External Database	Details
Met 274	-	initiating methionine
His 275	-	expression tag
His 276	-	expression tag
His 277	-	expression tag
His 278	-	expression tag
His 279	-	expression tag
His 280	-	expression tag
Ser 281	-	expression tag
Ser 282	-	expression tag
Gly 283	-	expression tag
Val 284	-	expression tag
Asp 285	-	expression tag
Leu 286	-	expression tag
Gly 287	-	expression tag
Thr 288	-	expression tag
Glu 289	-	expression tag
Asn 290	-	expression tag
Leu 291	-	expression tag
Tyr 292	-	expression tag
Phe 293	-	expression tag
Gln 294	-	expression tag
Ser 295	-	expression tag
Asn 296	-	expression tag
Ala 297	-	expression tag
Ser 372	Leu 372	engineered mutation
Ser 536	Leu 536	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	127921.2
Non-Polymers*	Number of molecules	6
	Total formula weight	1949.2
All*	Total formula weight	129870.4

*Water molecules are not included.