7SUS

Crystal structure of Apelin receptor in complex with small molecule

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Apelin receptor, with Rubredoxin insertion	polymer	407	46436.6	1	UniProt (P35414) UniProt (P00268) Pfam (PF00001) Pfam (PF00301) In PDB	Homo sapiens (human)
2	A	ZINC ION	non-polymer		65.4	1	Chemie (ZN)
3	A	(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methylpyridin-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-oxidanyl-propane-2-sulfonamide	non-polymer		525.6	1	Chemie (8EH)
4	A	(2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate	non-polymer		356.5	1	Chemie (OLC)
5		water	water		18.0	1	Chemie (HOH)

Sequence modifications

A: 7 - 229 (UniProt: P35414)

PDB	External Database	Details
Met -17	-	initiating methionine
Lys -16	-	expression tag
Thr -15	-	expression tag
Ile -14	-	expression tag
Ile -13	-	expression tag
Ala -12	-	expression tag
Leu -11	-	expression tag
Ser -10	-	expression tag
Tyr -9	-	expression tag
Ile -8	-	expression tag
Phe -7	-	expression tag
Cys -6	-	expression tag
Leu -5	-	expression tag
Val -4	-	expression tag
Phe -3	-	expression tag
Ala -2	-	expression tag
Asp -1	-	expression tag
Tyr 0	-	expression tag
Lys 1	-	expression tag
Asp 2	-	expression tag
Asp 3	-	expression tag
Asp 4	-	expression tag
Asp 5	-	expression tag
Lys 6	-	expression tag
Ala 117	Val 117	engineered mutation
Cys 174	Glu 174	engineered mutation
Asn 177	Thr 177	engineered mutation
Cys 217	Met 217	engineered mutation

A: 1001 - 1054 (UniProt: P00268)
A: 243 - 330 (UniProt: P35414)

PDB	External Database	Details
Cys 250	Ile 250	engineered mutation
Leu 325	Cys 325	engineered mutation
Met 326	Cys 326	engineered mutation
Leu 331	-	expression tag
Glu 332	-	expression tag
Val 333	-	expression tag
Leu 334	-	expression tag
Phe 335	-	expression tag
Gln 336	-	expression tag
Gly 337	-	expression tag
Pro 338	-	expression tag
His 339	-	expression tag
His 340	-	expression tag
His 341	-	expression tag
His 342	-	expression tag
His 343	-	expression tag
His 344	-	expression tag
His 345	-	expression tag
His 346	-	expression tag
His 347	-	expression tag
His 348	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	46436.6
Non-Polymers*	Number of molecules	3
	Total formula weight	947.5
All*	Total formula weight	47384.1

*Water molecules are not included.