8XVJ

Cryo-EM structure of ETAR bound with Macitentan

This is a non-PDB format compatible entry.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (H)	anti-BRIL Fab Heavy chain	polymer	266	28577.9	1		Homo sapiens (human)
2	B (K)	anti-Fab Nanobody	polymer	136	15071.4	1		synthetic construct
3	C (L)	anti-BRIL Fab Light chain	polymer	235	25575.6	1		Homo sapiens (human)
4	D (R)	Endoglucanase H,Endothelin-1 receptor,Soluble cytochrome b562	polymer	783	89090.9	1	UniProt (P16218) UniProt (P25101) UniProt (P0ABE7) Pfam (PF02156) Pfam (PF00001) Pfam (PF07361)	Acetivibrio thermocellus (strain ATCC 27405 / DSM 1237 / JCM 9322 / NBRC 103400 / NCIMB 10682 / NRRL B-4536 / VPI 7372) (Clostridium thermocellum)	Cellulase H,Endo-1,4-beta-glucanase H,EgH,Endothelin receptor type A,ET-A,ETA-R,hET-AR,Cytochrome b-562
5	E (R)	Macitentan	non-polymer		588.3	1	Chemie (A1D5I)

Sequence modifications

R: -236 - 42 (UniProt: P16218)

PDB	External Database	Details
Met -276	-	initiating methionine
Lys -275	-	expression tag
Thr -274	-	expression tag
Ile -273	-	expression tag
Ile -272	-	expression tag
Ala -271	-	expression tag
Leu -270	-	expression tag
Ser -269	-	expression tag
Tyr -268	-	expression tag
Ile -267	-	expression tag
Phe -266	-	expression tag
Cys -265	-	expression tag
Leu -264	-	expression tag
Val -263	-	expression tag
Phe -262	-	expression tag
Ala -261	-	expression tag
Asp -260	-	expression tag
Tyr -259	-	expression tag
Lys -258	-	expression tag
Asp -257	-	expression tag
Asp -256	-	expression tag
Asp -255	-	expression tag
Asp -254	-	expression tag
Ala -253	-	expression tag
His -252	-	expression tag
His -251	-	expression tag
His -250	-	expression tag
His -249	-	expression tag
His -248	-	expression tag
His -247	-	expression tag
His -246	-	expression tag
His -245	-	expression tag
His -244	-	expression tag
His -243	-	expression tag
Gly -242	-	expression tag
Arg -241	-	expression tag
Ala -240	-	expression tag
Met -239	-	expression tag
Ala -238	-	expression tag
Ser -237	-	expression tag
Ala -131	Glu 131	conflict
Glu 43	-	linker
Asn 44	-	linker
Leu 45	-	linker
Tyr 46	-	linker
Phe 47	-	linker
Gln 48	-	linker
Gly 49	-	linker

R: 50 - 280 (UniProt: P25101)
R: 1006 - 1110 (UniProt: P0ABE7)

PDB	External Database	Details
Trp 1012	Met 29	conflict
Ile 1107	His 124	conflict
Leu 1111	-	linker
Glu 1112	-	linker
Arg 1113	-	linker
Ala 1114	-	linker
Arg 1115	-	linker
Ser 1116	-	linker
Thr 1117	-	linker

R: 1118 - 405 (UniProt: P25101)

PDB	External Database	Details
Glu 281	-	linker
Ala 1001	-	linker
Arg 1002	-	linker
Arg 1003	-	linker
Gln 1004	-	linker
Leu 1005	-	linker

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	158315.8
Non-Polymers*	Number of molecules	1
	Total formula weight	588.3
All*	Total formula weight	158904.1

*Water molecules are not included.