4IB4

Crystal structure of the chimeric protein of 5-HT2B-BRIL in complex with ergotamine

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Chimera protein of human 5-hydroxytryptamine receptor 2B and E. Coli soluble cytochrome b562	polymer	430	48283.3	1	UniProt (P41595) UniProt (P0ABE7) Pfam (PF00001) Pfam (PF07361) In PDB	Homo sapiens (Human)
2	A	Ergotamine	non-polymer		581.7	1	Chemie (ERM)
3	A	PALMITIC ACID	non-polymer		256.4	1	Chemie (PLM)
4	A	CHOLESTEROL	non-polymer		386.7	1	Chemie (CLR)
5	A	(2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate	non-polymer		356.5	1	Chemie (OLC)
6	A	(2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate	non-polymer		356.5	3	Chemie (OLB)
7	A	OLEIC ACID	non-polymer		282.5	2	Chemie (OLA)
8	A	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	2	Chemie (PEG)
9		water	water		18.0	9	Chemie (HOH)

Sequence modifications

A: 36 - 248 (UniProt: P41595)

PDB	External Database	Details
Asp 26	-	expression tag
Tyr 27	-	expression tag
Lys 28	-	expression tag
Asp 29	-	expression tag
Asp 30	-	expression tag
Asp 31	-	expression tag
Asp 32	-	expression tag
Gly 33	-	expression tag
Ala 34	-	expression tag
Pro 35	-	expression tag
Trp 144	Met 144	engineered mutation

A: 1001 - 1106 (UniProt: P0ABE7)

PDB	External Database	Details
Trp 1007	Met 29	engineered mutation
Ile 1102	His 124	engineered mutation
Leu 1106	Arg 128	engineered mutation

A: 314 - 405 (UniProt: P41595)

PDB	External Database	Details
Gly 406	-	expression tag
Arg 407	-	expression tag
Pro 408	-	expression tag
Leu 409	-	expression tag
Glu 410	-	expression tag
Val 411	-	expression tag
Leu 412	-	expression tag
Phe 413	-	expression tag
Gln 414	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	48283.3
Non-Polymers*	Number of molecules	11
	Total formula weight	3428.1
All*	Total formula weight	51711.3

*Water molecules are not included.