Research workbench
Crystal structure of the tir domain from human SARM1 in complex with 3AD
Analyse Crystal structure of the tir domain from human SARM1 in complex with 3AD in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7NAI
- Type
- protein
- Length
- 280 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sterile alpha and tir motif-containing protein 1
- UniProt
- Q6SZW1
- Ligands
- 1O4
- Pockets
- 3 · best druggability 0.41
Structure
x-ray diffraction · 1 distinct chain · 49% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Sterile alpha and tir motif-containing protein 1 | protein | 140 | 49% helix, 14% strand | Q6SZW1 |
Ligands and binding sites
- 1O4 · [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(8-azanylisoquinolin-2-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 80 | 0.41 | 0.78 | 16 | 1O4 |
| 2 | 76 | 0.38 | 0.77 | 16 | 1O4 |
| 3 | 103 | 0.36 | 0.74 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 790 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 7NAI · Crystal structure of the TIR domain from human SARM1 in complex with 3AD · 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
- Every structure of UniProt Q6SZW1
- Elsewhere: RCSB PDB 7NAI · PDBe 7NAI · UniProt Q6SZW1
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