MolNFT v1 · #117394 · protein
Structures of leukocyte integrin ALB2: the ai domain, the headpiece, and the pocket for the internal ligand
5E6U · Integrin alpha-L: “Structures of leukocyte integrin ALB2: the ai domain, the headpiece, and the pocket for the internal ligand”. X-ray diffraction, 4 ligands (NAG, CA, MG), 10 pockets (best druggability 0.83). MolNFT v1 #117394 on…
- PDB
- 5E6U
- Type
- protein
- Length
- 1,036 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Integrin alpha-L; Integrin beta-2
- UniProt
- P20701, P05107
- Ligands
- NAG, CA, MG, CL
- Pockets
- 10 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 18% helix, 33% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Integrin alpha-L | protein | 583 | 14% helix, 38% strand | P20701 |
| B | Integrin beta-2 | protein | 453 | 23% helix, 28% strand | P05107 |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 3 copies · chains A, B
- CA · Calcium ion · metal · 4 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
- CL · Chloride ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 898 | 0.83 | 0.85 | 82 | empty |
| 2 | 296 | 0.62 | 0.79 | 44 | MG |
| 3 | 418 | 0.61 | 0.76 | 40 | empty |
| 4 | 141 | 0.61 | 0.85 | 32 | empty |
| 5 | 242 | 0.54 | 0.77 | 32 | empty |
Interfaces
1 interface between chains.
- A–B · 1807 Ų buried · 16 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 14 disulfide, 3 glycan (disulfide, N-glycosylation).
Compared structures
- 5E6U · Structures of leukocyte integrin aLb2: The aI domain, the headpiece, and the pocket for… · 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 A against A, TM-score 0.99
- P05107 · AlphaFold monomer V2.0 prediction for integrin beta-2 (P05107) · a predicted model of the same protein · chain B against A, TM-score 0.93
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
- Every structure of UniProt P05107
- Elsewhere: RCSB PDB 5E6U · PDBe 5E6U · UniProt P20701 · UniProt P05107
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