MolNFT v1 · #179165 · protein
Crystal structure of native bovine arrestin 1 in complex with inositol 1,4,5-triphosphate
7JXA · S-arrestin: “Crystal structure of native bovine arrestin 1 in complex with inositol 1,4,5-triphosphate”. X-ray diffraction, 3 ligands (I3P, ETX, NA), 12 pockets (best druggability 0.74). MolNFT v1 #179165 on GenesisL1: 3D structure…
- PDB
- 7JXA
- Type
- protein
- Length
- 1,454 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- S-arrestin
- UniProt
- P08168
- Ligands
- I3P, ETX, NA
- Pockets
- 12 · best druggability 0.74
Structure
x-ray diffraction · 4 distinct chains · 6% helix, 49% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | S-arrestin | protein | 367 | 5% helix, 49% strand | P08168 |
| B | S-arrestin | protein | 361 | 5% helix, 50% strand | P08168 |
| C | S-arrestin | protein | 361 | 6% helix, 49% strand | P08168 |
| D | S-arrestin | protein | 365 | 7% helix, 50% strand | P08168 |
Ligands and binding sites
- I3P · D-myo-inositol-1,4,5-triphosphate · ligand · 4 copies · chains A, B, C, D
- ETX · 2-ethoxyethanol · ligand · 3 copies · chains C
- NA · Sodium ion · metal · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1025 | 0.74 | 0.77 | 96 | empty |
| 2 | 1084 | 0.71 | 0.75 | 101 | empty |
| 3 | 174 | 0.53 | 0.79 | 32 | I3P |
| 4 | 109 | 0.53 | 0.83 | 22 | I3P |
| 5 | 101 | 0.51 | 0.83 | 22 | I3P |
Interfaces
5 interfaces between chains.
- A–D · 1180 Ų buried · 16 hydrogen bonds · protein-protein
- B–C · 1145 Ų buried · 14 hydrogen bonds · protein-protein
- A–B · 627 Ų buried · 10 hydrogen bonds · protein-protein
- C–D · 607 Ų buried · 12 hydrogen bonds · protein-protein
- B–D · 13 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 7JXA · Crystal structure of native bovine arrestin 1 in complex with inositol 1,4,5-triphosphate · the same entry in another collection · chain D against D, TM-score 1.00
- P08168 · AlphaFold monomer V2.0 prediction for S-arrestin (P08168) · a predicted model of the same protein · chain B against A, TM-score 0.94
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 P08168
- Elsewhere: RCSB PDB 7JXA · PDBe 7JXA · UniProt P08168
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