MolNFT v1 · #72771 · protein
The closed headpiece of integrin iib 3 and its complex with an iib 3 - specific antagonist that does not induce opening
3NIF · Integrin alphaiib BETA3: “The closed headpiece of integrin iib 3 and its complex with an iib 3 - specific antagonist that does not…”. X-ray diffraction, 6 ligands (NIF, NAG, MAN), 20 pockets (best druggability 0.79). MolNFT v1…
- PDB
- 3NIF
- Type
- protein
- Length
- 2,703 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Integrin alphaiib BETA3; Integrin beta-3; Monoclonal antibody 10E5 heavy chain…
- UniProt
- P08514, P05106
- Ligands
- NIF, NAG, MAN, CA, MG, SO4
- Pockets
- 20 · best druggability 0.79
Structure
x-ray diffraction · 7 distinct chains · 13% helix, 38% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Integrin alphaiib BETA3 | protein | 454 | 6% helix, 41% strand | P08514 |
| B | Integrin beta-3 | protein | 466 | 24% helix, 29% strand | P05106 |
| C | Integrin alphaiib BETA3 | protein | 453 | 6% helix, 40% strand | P08514 |
| D | Integrin beta-3 | protein | 467 | 24% helix, 29% strand | P05106 |
| E | Monoclonal antibody 10E5 heavy chain | protein | 216 | 4% helix, 46% strand | — |
| F, L | Monoclonal antibody 10E5 light chain | protein | 214 | 6% helix, 46% strand | — |
| H | Monoclonal antibody 10E5 heavy chain | protein | 219 | 7% helix, 51% strand | — |
Ligands and binding sites
- NIF · 2-ethyl-7-piperazin-1-yl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one · ligand · 2 copies · chains A, B, C, D
- 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
- CA · Calcium ion · metal · 12 copies · chains A, B, C, D
- MG · Magnesium ion · metal · 2 copies · chains B, D
- SO4 · Sulfate ion · ion · 18 copies · chains A, B, C, D, H, L
- GOL · Glycerol · additive · 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, 12 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 692 | 0.79 | 0.83 | 50 | empty |
| 2 | 665 | 0.78 | 0.83 | 54 | empty |
| 3 | 761 | 0.77 | 0.81 | 63 | SO4 |
| 4 | 1031 | 0.76 | 0.79 | 76 | NIF, MG |
| 5 | 675 | 0.74 | 0.81 | 49 | empty |
Interfaces
12 interfaces between chains.
- H–L · 2004 Ų buried · 16 hydrogen bonds · protein-protein
- E–F · 1998 Ų buried · 13 hydrogen bonds · protein-protein
- A–B · 1868 Ų buried · 23 hydrogen bonds · protein-protein
- C–D · 1868 Ų buried · 22 hydrogen bonds · protein-protein
- C–E · 677 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 36 disulfide, 6 glycan (disulfide, N-glycosylation).
Compared structures
- 3NIF · The Closed Headpiece of Integrin IIb 3 and its Complex with an IIb 3 -Specific Antagonist… · the same entry in another collection · chain L against L, TM-score 1.00
- P08514 · AlphaFold monomer V2.0 prediction for integrin alpha-iib (P08514) · a predicted model of the same protein · chain C 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 P08514
- Every structure of UniProt P05106
- Elsewhere: RCSB PDB 3NIF · PDBe 3NIF · UniProt P08514 · UniProt P05106
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