Research workbench
Structure of human TRPA1 in complex with agonist GNE551
Analyse Structure of human TRPA1 in complex with agonist GNE551 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6X2J
- Type
- protein
- Length
- 2,228 residues
- Chains
- 4
- Method
- electron microscopy
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Transient receptor potential cation channel subfamily a member 1
- UniProt
- O75762
- Ligands
- ULJ
- Pockets
- 20 · best druggability 0.84
Structure
electron microscopy · 1 distinct chain · 68% helix, 2% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Transient receptor potential cation channel subfamily a member 1 | protein | 557 | 68% helix, 2% strand | O75762 |
Ligands and binding sites
- ULJ · 5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(2,5-dimethoxyphenyl)-1H-1,2,3-triazole-4-carboxamide · ligand · 4 copies · chains A, D, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 15 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 719 | 0.84 | 0.87 | 63 | empty |
| 2 | 904 | 0.73 | 0.77 | 107 | empty |
| 3 | 62 | 0.72 | 0.97 | 12 | empty |
| 4 | 685 | 0.70 | 0.77 | 68 | empty |
| 5 | 402 | 0.62 | 0.77 | 37 | empty |
Interfaces
6 interfaces between chains.
- A–D · 3561 Ų buried · 16 hydrogen bonds · protein-protein
- C–D · 3556 Ų buried · 17 hydrogen bonds · protein-protein
- A–B · 3553 Ų buried · 16 hydrogen bonds · protein-protein
- B–C · 3511 Ų buried · 15 hydrogen bonds · protein-protein
- B–D · 492 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 6X2J · Structure of human TRPA1 in complex with agonist GNE551 · the same entry in another collection · chain A against A, TM-score 1.00
- O75762 · AlphaFold monomer V2.0 prediction for transient receptor potential cation channel… · a predicted model of the same protein · chain A against A, TM-score 0.85
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 O75762
- Elsewhere: RCSB PDB 6X2J · PDBe 6X2J · UniProt O75762
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