6HLP

Crystal structure of the Neurokinin 1 receptor in complex with the small molecule antagonist Netupitant

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Substance-P receptor,Substance-P receptor	polymer	520	59148.2	1	UniProt (P25103) UniProt (Q9V2J8) Pfam (PF00001) Pfam (PF13692)	Homo sapiens (Human)	SPR,NK-1 receptor,NK-1R,Tachykinin receptor 1,SPR,NK-1 receptor,NK-1R,Tachykinin receptor 1
2	B (A)	2-[3,5-bis(trifluoromethyl)phenyl]-~{N},2-dimethyl-~{N}-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide	non-polymer		578.6	1	Chemie (GAW)
3	C (A)	CITRIC ACID	non-polymer		192.1	1	Chemie (CIT)
4	D, E, F, G, H... (A)	OLEIC ACID	non-polymer		282.5	9	Chemie (OLA)
5	M, N, NA, O, OA... (A)	(2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate	non-polymer		356.5	7	Chemie (OLC)
6	AA, BA, CA, DA, EA... (A)	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	24	Chemie (PEG)
7	RA (A)	water	water		18.0	74	Chemie (HOH)

Sequence modifications

A: 1 - 1219 (UniProt: P25103)

PDB	External Database	Details
Ala 74	Leu 74	engineered mutation
Ile 116	Val 116	engineered mutation
Leu 144	Ala 144	engineered mutation
Lys 181	Met 181	engineered mutation
Leu 215	Ala 215	engineered mutation
Arg 224	Trp 224	engineered mutation
Gly 1218	Glu 227	conflict

A: 1220 - 1413 (UniProt: Q9V2J8)
A: 238 - 335 (UniProt: P25103)

PDB	External Database	Details
Ala 243	Lys 243	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	59148.2
Non-Polymers*	Number of molecules	42
	Total formula weight	8355.5
All*	Total formula weight	67503.7

*Water molecules are not included.