6HLL: Neurokinin 1 receptor

Crystal structure of the Neurokinin 1 receptor in complex with the small molecule antagonist CP-99,994. Determined by X-ray diffraction at 3.27 Å resolution. Released 16 Jan 2019.

Method: X-ray diffraction
Resolution: 3.27 Å
Organisms: Homo sapiens, Pyrococcus abyssi GE5
Chains: 1
Atoms: 3,776
Mol. weight: 59.33 kDa
Ligands: GBK
Released: 16 Jan 2019

Explore 6HLL in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

6HLL contains 25 α-helices and 10 β-strands across 1 chain. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.

Chain A: 25 helices, 10 β-strands

Element	Residues	Length	Sheet
α-helix	29-59	31
α-helix	61-63	3
α-helix	66-81	16
α-helix	82-86	5
α-helix	87-95	9
α-helix	101-135	35
α-helix	140-143	4
α-helix	144-168	25
β-strand	169-173	5	1
β-strand	178-182	5	1
α-helix	191-201	11
α-helix	202-206	5
α-helix	207-225	19
α-helix	1226-1228	3
α-helix	1233-1243	11
β-strand	1250-1255	6	2
β-strand	1258	1	3
α-helix	1265-1276	12
α-helix	1279-1283	5
β-strand	1284-1289	6	2
β-strand	1292	1	3
α-helix	1294-1306	13
β-strand	1310-1313	4	2
α-helix	1319-1326	8
β-strand	1331-1334	4	2
α-helix	1343-1350	8
α-helix	1353	1
β-strand	1354-1358	5	2
α-helix	1361-1366	6
β-strand	1373-1375	3	2
α-helix	1380-1395	16
α-helix	1399-269	47
α-helix	284-295	12
α-helix	297-308	12
α-helix	310-319	10

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Substance-P receptor,GlgA glycogen synthase,Substance-P receptor	A	protein	520	Homo sapiens, Pyrococcus abyssi GE5	P25103 (AlphaFold model), Q9V2J8 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>6HLL_1 Substance-P receptor,GlgA glycogen synthase,Substance-P receptor (chains A)
MDNVLPVDSDLSPNISTNTSEPNQFVQPAWQIVLWAAAYTVIVVTSVVGNVVVMWIILAH
KRMRTVTNYFLVNAAFAEASMAAFNTVVNFTYAVHNEWYYGLFYCKFHNFFPIAAIFASI
YSMTAVAFDRYMAIIHPLQPRLSLTATKVVICVIWVLALLLAFPQGYYSTTETMPSRVVC
KIEWPEHPNKIYEKVYHICVTVLIYFLPLLVIGYLYTVVGITLRASGIDCSFWNESYLTG
SRDERKKSLLSKFGMDEGVTFMFIGRFDRGQKGVDVLLKAIEILSSKKEFQEMRFIIIGK
GDPELEGWARSLEEKHGNVKVITEMLSREFVRELYGSVDFVIIPSYFEPFGLVALEAMCL
GAIPIASAVGGLRDIITNETGILVKAGDPGELANAILKALELSRSDLSKFRENCKKRAMS
FSEQVSAARKVVKMMIVVVCTFAICWLPFHIFFLLPYINPDLYLKKFIQQVYLAIMWLAM
SSTMYNPIIYCCLNDRFRLGFKHAFRCCPFISAGDYEGLE

Ligands and cofactors

ID	Name	Formula	Copies
GBK	(2~{S},3~{S})-~{N}-[(2-methoxyphenyl)methyl]-2-phenyl-piperidin-3-amine	C19 H24 N2 O	1

Primary citation

Crystal structures of the human neurokinin 1 receptor in complex with clinically used antagonists. Schoppe, J., Ehrenmann, J., Klenk, C. et al. Nat Commun (2019) 10:17-17. DOI 10.1038/s41467-018-07939-8 · PubMed

Other PDB entries of the same protein (UniProt P25103 (AlphaFold model), which also has an AlphaFold model), best resolution first:

6HLP 2.2 Å, Crystal structure of the Neurokinin 1 receptor in complex with the small molecule…
6HLO 2.4 Å, Crystal structure of the Neurokinin 1 receptor in complex with the small molecule…
8U26 2.5 Å, Gaussian Mixture Models based single particle refinement - GPCR (Substance P bound to…
6J20 2.7 Å, Crystal structure of the human NK1 substance P receptor
7P00 2.71 Å, Human Neurokinin 1 receptor (NK1R) substance P Gq chimera (mGsqi) complex
7P02 2.87 Å, Human Neurokinin 1 receptor (NK1R) substance P Gs complex
7RMG 3.0 Å, Substance P bound to active human neurokinin 1 receptor in complex with miniGs/q70
7RMH 3.1 Å, Substance P bound to active human neurokinin 1 receptor in complex with miniGs399
6J21 3.2 Å, Crystal structure of the human NK1 substance P receptor
7RMI 3.2 Å, SP6-11 biased agonist bound to active human neurokinin 1 receptor in complex with…
6E59 3.4 Å, Crystal structure of the human NK1 tachykinin receptor
2KS9 Solution conformation of substance P in water complexed with NK1R

Browse structure collections

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