MolNFT v1 · #139774 · protein
Human endothelin receptor type-B in complex with antagonist bosentan
5XPR · Endothelin B RECEPTOR,ENDOLYSIN,ENDOTHELIN B receptor: “Human endothelin receptor type-B in complex with antagonist bosentan”. X-ray diffraction, 2 ligands (K86, SO4), 5 pockets (best druggability 0.72). MolNFT v1 #139774 on…
- PDB
- 5XPR
- Type
- protein
- Length
- 411 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Endothelin B RECEPTOR,ENDOLYSIN,ENDOTHELIN B receptor
- EC
- 3.2.1.17
- UniProt
- P24530, P00720
- Ligands
- K86, SO4
- Pockets
- 5 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 78% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Endothelin B RECEPTOR,ENDOLYSIN,ENDOTHELIN B receptor (EC 3.2.1.17) | protein | 411 | 78% helix, 3% strand | P24530, P00720 |
Ligands and binding sites
- K86 · 4-tert-butyl-N-[6-(2-hydroxyethyloxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]benzenesulfonamide · ligand · chains A
- SO4 · Sulfate ion · ion · 4 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 675 | 0.72 | 0.79 | 51 | K86 |
| 2 | 165 | 0.52 | 0.79 | 28 | SO4 |
| 3 | 82 | 0.33 | 0.74 | 14 | empty |
| 4 | 56 | 0.33 | 0.77 | 13 | empty |
| 5 | 70 | 0.31 | 0.74 | 14 | empty |
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 5XPR · Human endothelin receptor type-B in complex with antagonist bosentan · the same entry in another collection · chain A against A, TM-score 1.00
- P24530 · AlphaFold monomer V2.0 prediction for endothelin receptor type B (P24530) · a predicted model of the same protein · chain A against A, TM-score 0.70
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 P24530
- Every structure of UniProt P00720
- Elsewhere: RCSB PDB 5XPR · PDBe 5XPR · UniProt P24530 · UniProt P00720
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