6C1R

Crystal structure of human C5a receptor in complex with an orthosteric antagonist PMX53 and an allosteric antagonist avacopan

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (B)	Soluble cytochrome b562, C5a anaphylatoxin chemotactic receptor 1 chimera	polymer	422	47505.5	1	UniProt (P0ABE7) UniProt (P21730) Pfam (PF07361) Pfam (PF00001)	Escherichia coli	Cytochrome b-562,C5a anaphylatoxin chemotactic receptor, C5aR
2	B (L)	PMX53	polymer	7	899.1	1	BIRD (PRD_002303)	synthetic construct
3	C (B)	avacopan	non-polymer		581.6	1	Chemie (EFD)
4	D, E (B)	MALONATE ION	non-polymer		102.0	2	Chemie (MLI)
5	F (B)	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
6	G (B)	TRIETHYLENE GLYCOL	non-polymer		150.2	1	Chemie (PGE)
7	H, I (B)	(2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate	non-polymer		356.5	2	Chemie (OLC)
8	J, K, L, M (B)	OLEIC ACID	non-polymer		282.5	4	Chemie (OLA)
9	N, O (B, L)	water	water		18.0	45	Chemie (HOH)

Sequence modifications

B: 10 - 115 (UniProt: P0ABE7)

PDB	External Database	Details
Asp 1	-	expression tag
Tyr 2	-	expression tag
Lys 3	-	expression tag
Asp 4	-	expression tag
Asp 5	-	expression tag
Asp 6	-	expression tag
Asp 7	-	expression tag
Val 8	-	expression tag
Asp 9	-	expression tag
Trp 16	Met 29	engineered mutation
Ile 111	His 124	engineered mutation
Leu 115	Arg 128	engineered mutation

B: 116 - 417 (UniProt: P21730)

PDB	External Database	Details
Asn 418	-	expression tag
Leu 419	-	expression tag
Tyr 420	-	expression tag
Phe 421	-	expression tag
Gln 422	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	48404.6
Non-Polymers*	Number of molecules	11
	Total formula weight	2801.8
All*	Total formula weight	51206.4

*Water molecules are not included.