MolNFT v1 · #68807 · protein
Structure of integrin alphax BETA2
3K72 · Integrin alpha-X: “Structure of integrin alphax BETA2”. X-ray diffraction, 3 ligands (NAG, MAN, CA), 20 pockets (best druggability 0.83). MolNFT v1 #68807 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3K72
- Type
- protein
- Length
- 3,112 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Integrin alpha-X; Integrin beta-2
- UniProt
- P20702, P05107
- Ligands
- NAG, MAN, CA
- Pockets
- 20 · best druggability 0.83
Structure
x-ray diffraction · 3 distinct chains · 5% helix, 33% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Integrin alpha-X | protein | 884 | 2% helix, 37% strand | P20702 |
| B, D | Integrin beta-2 | protein | 673 | 15% helix, 20% strand | P05107 |
| C | Integrin alpha-X | protein | 882 | 2% helix, 38% strand | P20702 |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 21 copies · chains A, B, C, D
- MAN · alpha-D-mannopyranose · sugar · 10 copies · chains A, C
- CA · Calcium ion · metal · 8 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1130 | 0.83 | 0.84 | 121 | empty |
| 2 | 1063 | 0.83 | 0.84 | 100 | empty |
| 3 | 145 | 0.79 | 0.96 | 36 | empty |
| 4 | 154 | 0.79 | 0.95 | 36 | empty |
| 5 | 887 | 0.78 | 0.81 | 71 | empty |
Interfaces
3 interfaces between chains.
- A–B · 3424 Ų buried · 31 hydrogen bonds · protein-protein
- C–D · 3397 Ų buried · 22 hydrogen bonds · protein-protein
- A–C · 2337 Ų buried · 37 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 76 disulfide, 14 glycan (disulfide, N-glycosylation).
Compared structures
- 3K72 · Structure of integrin alphaX beta2 · the same entry in another collection · chain A against A, TM-score 1.00
- P05107 · AlphaFold monomer V2.0 prediction for integrin beta-2 (P05107) · a predicted model of the same protein · chain B against A, TM-score 0.95
- P20702 · AlphaFold monomer V2.0 prediction for integrin alpha-X (P20702) · a predicted model of the same protein · chain C 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 P20702
- Every structure of UniProt P05107
- Elsewhere: RCSB PDB 3K72 · PDBe 3K72 · UniProt P20702 · UniProt P05107
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