5NDD

Crystal structure of a thermostabilised human protease-activated receptor-2 (PAR2) in complex with AZ8838 at 2.8 angstrom resolution

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Lysozyme,Proteinase-activated receptor 2,Soluble cytochrome b562,Proteinase-activated receptor 2	polymer	619	69558.9	1	UniProt (D9IEF7) UniProt (P55085) UniProt (P0ABE7) Pfam (PF00959) Pfam (PF00001) Pfam (PF07361) UniProt (by SIFTS) (P00720)	Enterobacteria phage T4	PAR-2,Coagulation factor II receptor-like 1,G-protein coupled receptor 11,Thrombin receptor-like 1,Cytochrome b-562,PAR-2,Coagulation factor II receptor-like 1,G-protein coupled receptor 11,Thrombin receptor-like 1
2	B (A)	(~{S})-(4-fluoranyl-2-propyl-phenyl)-(1~{H}-imidazol-2-yl)methanol	non-polymer		234.3	1	Chemie (8TZ)
3	C (A)	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
4	D (A)	PHOSPHATE ION	non-polymer		95.0	1	Chemie (PO4)
5	E (A)	water	water		18.0	10	Chemie (HOH)

Sequence modifications

A: 1002 - 1161 (UniProt: D9IEF7)

PDB	External Database	Details
Met 979	-	initiating methionine
Val 980	-	expression tag
Ser 981	-	expression tag
Ala 982	-	expression tag
Ile 983	-	expression tag
Val 984	-	expression tag
Leu 985	-	expression tag
Tyr 986	-	expression tag
Val 987	-	expression tag
Leu 988	-	expression tag
Leu 989	-	expression tag
Ala 990	-	expression tag
Ala 991	-	expression tag
Ala 992	-	expression tag
Ala 993	-	expression tag
His 994	-	expression tag
Ser 995	-	expression tag
Ala 996	-	expression tag
Phe 997	-	expression tag
Ala 998	-	expression tag
Ala 999	-	expression tag
Ala 1000	-	expression tag
Ser 1001	-	expression tag
Thr 1054	Cys 54	conflict
Ala 1097	Cys 97	conflict
Ile 1162	-	linker
Tyr 1163	-	linker
Glu 1164	-	linker
Phe 1165	-	linker

A: 59 - 269 (UniProt: P55085)

PDB	External Database	Details
Ala 89	Gly 89	engineered mutation
Ala 108	His 108	engineered mutation
Ala 157	Gly 157	engineered mutation
Leu 166	Met 166	engineered mutation
Ala 174	Tyr 174	engineered mutation
Glu 176	Val 176	engineered mutation
Gln 222	Asn 222	engineered mutation
Ala 268	Met 268	engineered mutation

A: 2000 - 2104 (UniProt: P0ABE7)

PDB	External Database	Details
Trp 2006	Met 29	conflict
Ile 2101	His 124	conflict
Leu 2105	-	linker

A: 276 - 377 (UniProt: P55085)

PDB	External Database	Details
Ala 289	Ile 289	engineered mutation
Ala 293	Leu 293	engineered mutation
Ala 378	-	expression tag
Ala 379	-	expression tag
Ala 380	-	expression tag
His 381	-	expression tag
His 382	-	expression tag
His 383	-	expression tag
His 384	-	expression tag
His 385	-	expression tag
His 386	-	expression tag
His 387	-	expression tag
His 388	-	expression tag
His 389	-	expression tag
His 390	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	69558.9
Non-Polymers*	Number of molecules	3
	Total formula weight	352.2
All*	Total formula weight	69911.1

*Water molecules are not included.