MolNFT v1 · #153061 · protein
Crystal structure of the human NK1 substance P receptor
6J21 · Substance-P RECEPTOR,ENDOLYSIN: “Crystal structure of the human NK1 substance P receptor”. X-ray diffraction, 1 ligand (GBQ), 4 pockets (best druggability 0.75). MolNFT v1 #153061 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6J21
- Type
- protein
- Length
- 398 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Substance-P RECEPTOR,ENDOLYSIN
- EC
- 3.2.1.17
- UniProt
- P25103, D9IEF7
- Ligands
- GBQ
- Pockets
- 4 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 76% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Substance-P RECEPTOR,ENDOLYSIN (EC 3.2.1.17) | protein | 398 | 76% helix, 3% strand | P25103, D9IEF7 |
Ligands and binding sites
- GBQ · 5-[[(2~{R},3~{S})-2-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl) morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one · ligand · chains A
- OLC · (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 587 | 0.75 | 0.82 | 42 | GBQ |
| 2 | 115 | 0.42 | 0.76 | 30 | empty |
| 3 | 73 | 0.37 | 0.77 | 12 | empty |
| 4 | 70 | 0.32 | 0.75 | 15 | empty |
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P25103
- Every structure of UniProt D9IEF7
- Elsewhere: RCSB PDB 6J21 · PDBe 6J21 · UniProt P25103 · UniProt D9IEF7
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