MolNFT v1 · #27803 · protein
X-ray structure of lfa-1 I-domain bound to a 1,4-diazepane- 2,5-dione inhibitor at 1.8A resolution
1XUO · Integrin alpha-L: “X-ray structure of lfa-1 I-domain bound to a 1,4-diazepane- 2,5-dione inhibitor at 1.8A resolution”. X-ray diffraction, 2 ligands (LA1, MG), 3 pockets (best druggability 0.77). MolNFT v1 #27803 on GenesisL1: 3D…
- PDB
- 1XUO
- Type
- protein
- Length
- 356 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Integrin alpha-L
- UniProt
- P20701
- Ligands
- LA1, MG
- Pockets
- 3 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Integrin alpha-L | protein | 181 | 41% helix, 23% strand | P20701 |
| B | Integrin alpha-L | protein | 175 | 40% helix, 24% strand | P20701 |
Ligands and binding sites
- LA1 · (2R)-2-[3-isobutyl-2,5-dioxo-4-(quinolin-3-ylmethyl)-1,4-diazepan-1-yl]-N-methyl-3-(2-naphthyl)propanamide · ligand · chains A, B
- MG · Magnesium ion · metal · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 651 | 0.77 | 0.82 | 50 | LA1 |
| 2 | 154 | 0.53 | 0.79 | 16 | empty |
| 3 | 80 | 0.30 | 0.73 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 471 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 1XUO · X-ray structure of LFA-1 I-domain bound to a 1,4-diazepane-2,5-dione inhibitor at 1.8A… · the same entry in another collection · chain A against A, TM-score 1.00
- P20701 · AlphaFold monomer V2.0 prediction for integrin alpha-L (P20701) · a predicted model of the same protein · chain B against A, TM-score 0.99
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 P20701
- Elsewhere: RCSB PDB 1XUO · PDBe 1XUO · UniProt P20701
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.