MolNFT v1 · #187530 · protein
Structure of negative allosteric modulator-bound inactive human calcium-sensing receptor
7SIN · Isoform 1 of extracellular calcium-sensing receptor: “Structure of negative allosteric modulator-bound inactive human calcium-sensing receptor”. Electron microscopy, 1 ligand (YP1), 12 pockets (best druggability 0.80). MolNFT v1…
- PDB
- 7SIN
- Type
- protein
- Length
- 1,585 residues
- Chains
- 2
- Method
- electron microscopy
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Isoform 1 of extracellular calcium-sensing receptor
- Ligands
- YP1
- Pockets
- 12 · best druggability 0.80
Structure
electron microscopy · 2 distinct chains · 44% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Isoform 1 of extracellular calcium-sensing receptor | protein | 793 | 44% helix, 15% strand | — |
| B | Isoform 1 of extracellular calcium-sensing receptor | protein | 792 | 44% helix, 15% strand | — |
Ligands and binding sites
- YP1 · 2-chloro-6-[(2R)-2-hydroxy-3-{[2-methyl-1-(naphthalen-2-yl)propan-2-yl]amino}propoxy]benzonitrile · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1078 | 0.80 | 0.81 | 90 | empty |
| 2 | 774 | 0.77 | 0.81 | 58 | empty |
| 3 | 290 | 0.73 | 0.86 | 44 | YP1 |
| 4 | 270 | 0.71 | 0.85 | 41 | YP1 |
| 5 | 70 | 0.63 | 0.91 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 2316 Ų buried · 13 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 20 disulfide (disulfide).
Compared structures
- 7SIN · Structure of negative allosteric modulator-bound inactive human calcium-sensing receptor · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Elsewhere: RCSB PDB 7SIN · PDBe 7SIN
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