6WH4

Crystal structure of HTR2A with inverse agonist

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C (A, B, C)	5-hydroxytryptamine receptor 2A,Soluble cytochrome b562 fusion	polymer	448	50534.9	3	UniProt (P28223) UniProt (P0ABE7) Pfam (PF00001) Pfam (PF07361)	Homo sapiens (Human)	5-HT-2A,Serotonin receptor 2A,Cytochrome b-562
2	D, I, L (A, B, C)	1-methyl-4-[(5~{S})-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine	non-polymer		356.5	3	Chemie (89F)
3	E, F, K, Q (A, B, C)	OLEIC ACID	non-polymer		282.5	4	Chemie (OLA)
4	G, M (A, C)	CHOLESTEROL	non-polymer		386.7	2	Chemie (CLR)
5	H, J, N, O (A, B, C)	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	4	Chemie (PEG)
6	P (C)	ETHYL DIMETHYL AMMONIO PROPANE SULFONATE	non-polymer		195.3	1	Chemie (NDS)
7	R (C)	PENTAETHYLENE GLYCOL	non-polymer		238.3	1	Chemie (1PE)

Sequence modifications

A, B, C: 66 - 265 (UniProt: P28223)

PDB	External Database	Details
Met 40	-	initiating methionine
Lys 41	-	expression tag
Thr 42	-	expression tag
Ile 43	-	expression tag
Ile 44	-	expression tag
Ala 45	-	expression tag
Leu 46	-	expression tag
Ser 47	-	expression tag
Tyr 48	-	expression tag
Ile 49	-	expression tag
Phe 50	-	expression tag
Cys 51	-	expression tag
Leu 52	-	expression tag
Val 53	-	expression tag
Phe 54	-	expression tag
Ala 55	-	expression tag
Asp 56	-	expression tag
Tyr 57	-	expression tag
Lys 58	-	expression tag
Asp 59	-	expression tag
Asp 60	-	expression tag
Asp 61	-	expression tag
Asp 62	-	expression tag
Gly 63	-	expression tag
Ala 64	-	expression tag
Pro 65	-	expression tag
Ala 247	Leu 247	conflict

A, B, C: 1001 - 1106 (UniProt: P0ABE7)

PDB	External Database	Details
Trp 1007	Met 29	conflict
Ile 1102	His 124	conflict
Leu 1106	Arg 128	conflict

A, B, C: 311 - 405 (UniProt: P28223)

PDB	External Database	Details
Ala 371	Leu 371	conflict
Gly 406	-	expression tag
Arg 407	-	expression tag
Pro 408	-	expression tag
Leu 409	-	expression tag
Glu 410	-	expression tag
Val 411	-	expression tag
Leu 412	-	expression tag
Phe 413	-	expression tag
Gln 414	-	expression tag
Gly 415	-	expression tag
Pro 416	-	expression tag
His 417	-	expression tag
His 418	-	expression tag
His 419	-	expression tag
His 420	-	expression tag
His 421	-	expression tag
His 422	-	expression tag
His 423	-	expression tag
His 424	-	expression tag
His 425	-	expression tag
His 426	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	3
	Total formula weight	151604.8
Non-Polymers*	Number of molecules	15
	Total formula weight	3830.8
All*	Total formula weight	155435.6

*Water molecules are not included.