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 | Substance-P receptor,Substance-P receptor | polymer | 520 | 59148.2 | 1 | UniProt (P25103) UniProt (Q9V2J8) Pfam (PF00001) Pfam (PF13692) In PDB | Homo sapiens (Human) | SPR,NK-1 receptor,NK-1R,Tachykinin receptor 1,SPR,NK-1 receptor,NK-1R,Tachykinin receptor 1 |
2 | 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 | A | CITRIC ACID | non-polymer | 192.1 | 1 | Chemie (CIT) | |||
4 | A | OLEIC ACID | non-polymer | 282.5 | 9 | Chemie (OLA) | |||
5 | A | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate | non-polymer | 356.5 | 7 | Chemie (OLC) | |||
6 | A | DI(HYDROXYETHYL)ETHER | non-polymer | 106.1 | 24 | Chemie (PEG) | |||
7 | water | water | 18.0 | 74 | Chemie (HOH) |
Sequence modifications
A: 1 - 1219 (UniProt: P25103)
A: 1220 - 1413 (UniProt: Q9V2J8)
A: 238 - 335 (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: 238 - 335 (UniProt: P25103)
PDB | External Database | Details |
---|---|---|
Ala 243 | Lys 243 | engineered mutation |
Sequence viewer
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 |