8T1V

Crystal structure of orphan G protein-coupled receptor 6 with bound inverse agonist 3h

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	G-protein coupled receptor 6, Soluble cytochrome b562 chimera	polymer	455	49715.5	1	UniProt (P46095) UniProt (P0ABE7) Pfam (PF00001) Pfam (PF07361)	Homo sapiens (human)	Sphingosine 1-phosphate receptor GPR6,Cytochrome b-562
2	B (A)	3-{4-[(2,4-difluorophenyl)methyl]piperazin-1-yl}-7-methyl-N-(propan-2-yl)pyrido[3,4-b]pyrazin-2-amine	non-polymer		412.5	1	Chemie (XY8)
3	C (A)	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
4	D (A)	water	water		18.0	5	Chemie (HOH)

Sequence modifications

A: 48 - 256 (UniProt: P46095)

PDB	External Database	Details
Met 21	-	initiating methionine
Lys 22	-	expression tag
Thr 23	-	expression tag
Ile 24	-	expression tag
Ile 25	-	expression tag
Ala 26	-	expression tag
Leu 27	-	expression tag
Ser 28	-	expression tag
Tyr 29	-	expression tag
Ile 30	-	expression tag
Phe 31	-	expression tag
Cys 32	-	expression tag
Leu 33	-	expression tag
Val 34	-	expression tag
Phe 35	-	expression tag
Ala 36	-	expression tag
Asp 37	-	expression tag
Tyr 38	-	expression tag
Lys 39	-	expression tag
Asp 40	-	expression tag
Asp 41	-	expression tag
Asp 42	-	expression tag
Asp 43	-	expression tag
Ala 44	-	expression tag
Gly 45	-	expression tag
Arg 46	-	expression tag
Ala 47	-	expression tag
Leu 123	Cys 123	engineered mutation
Pro 173	Ala 173	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
Ala 900	-	linker

A: 270 - 362 (UniProt: P46095)

PDB	External Database	Details
Arg 279	Gly 279	engineered mutation
Cys 291	Ser 291	engineered mutation
Leu 320	Tyr 320	engineered mutation
Asp 345	Cys 345	engineered mutation
Glu 363	-	expression tag
Phe 364	-	expression tag
Leu 365	-	expression tag
Glu 366	-	expression tag
Val 367	-	expression tag
Leu 368	-	expression tag
Phe 369	-	expression tag
Gln 370	-	expression tag
Gly 371	-	expression tag
Pro 372	-	expression tag
His 373	-	expression tag
His 374	-	expression tag
His 375	-	expression tag
His 376	-	expression tag
His 377	-	expression tag
His 378	-	expression tag
His 379	-	expression tag
His 380	-	expression tag
His 381	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	49715.5
Non-Polymers*	Number of molecules	2
	Total formula weight	435.5
All*	Total formula weight	50150.9

*Water molecules are not included.