MolNFT v1 · #84222 · protein
Integrin alphaiib BETA3 headpiece and rgd peptide complex
3ZDX · Integrin alpha-iib: “Integrin alphaiib BETA3 headpiece and rgd peptide complex”. X-ray diffraction, 7 ligands (NAG, MAN, BMA), 20 pockets (best druggability 0.79). MolNFT v1 #84222 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3ZDX
- Type
- protein
- Length
- 2,703 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Integrin alpha-iib; Integrin beta-3; 10E5 Fab, heavy chain; 10E5 Fab, light chain
- UniProt
- P08514, P05106
- Ligands
- NAG, MAN, BMA, CA, MN, SO4, CL
- Pockets
- 20 · best druggability 0.79
Structure
x-ray diffraction · 6 distinct chains · 13% helix, 38% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Integrin alpha-iib | protein | 457 | 6% helix, 41% strand | P08514 |
| B | Integrin beta-3 | protein | 464 | 22% helix, 30% strand | P05106 |
| C | Integrin alpha-iib | protein | 453 | 5% helix, 40% strand | P08514 |
| D | Integrin beta-3 | protein | 469 | 23% helix, 29% strand | P05106 |
| E, H | 10E5 Fab, heavy chain | protein | 216 | 6% helix, 51% strand | — |
| F, L | 10E5 Fab, light chain | protein | 214 | 5% helix, 51% strand | — |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 10 copies · chains A, B, C, D
- MAN · alpha-D-mannopyranose · sugar · 3 copies · chains A, C
- BMA · beta-D-mannopyranose · sugar · 2 copies
- CA · Calcium ion · metal · 8 copies · chains A, C
- MN · Manganese (II) ion · metal · 6 copies · chains B, D
- SO4 · Sulfate ion · ion · 10 copies · chains A, C, D, L
- CL · Chloride ion · ion · chains B
- GOL · Glycerol · additive · 6 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, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 679 | 0.79 | 0.84 | 51 | empty |
| 2 | 653 | 0.77 | 0.83 | 54 | empty |
| 3 | 784 | 0.76 | 0.81 | 62 | SO4 |
| 4 | 929 | 0.76 | 0.79 | 65 | GOL, CL, MN |
| 5 | 707 | 0.75 | 0.80 | 64 | empty |
Interfaces
11 interfaces between chains.
- H–L · 1991 Ų buried · 12 hydrogen bonds · protein-protein
- E–F · 1981 Ų buried · 17 hydrogen bonds · protein-protein
- C–D · 1843 Ų buried · 23 hydrogen bonds · protein-protein
- A–B · 1810 Ų buried · 22 hydrogen bonds · protein-protein
- A–H · 651 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 37 disulfide, 6 glycan (disulfide, N-glycosylation).
Compared structures
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 P08514
- Every structure of UniProt P05106
- Elsewhere: RCSB PDB 3ZDX · PDBe 3ZDX · UniProt P08514 · UniProt P05106
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