MolNFT v1 · #2259 · protein
Implications for function and therapy of a 2.9A structure of binary-complexed antithrombin
1BR8 · Protein (antithrombin-III): “Implications for function and therapy of a 2.9A structure of binary-complexed antithrombin”. X-ray diffraction, 10 pockets (best druggability 0.68). MolNFT v1 #2259 on GenesisL1: 3D structure, binding…
- PDB
- 1BR8
- Type
- protein
- Length
- 814 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protein (antithrombin-III); Protein (peptide)
- UniProt
- P01008
- Pockets
- 10 · best druggability 0.68
Structure
x-ray diffraction · 3 distinct chains · 28% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| L | Protein (antithrombin-III) | protein | 398 | 29% helix, 28% strand | P01008 |
| I | Protein (antithrombin-III) | protein | 404 | 28% helix, 29% strand | P01008 |
| P | Protein (peptide) | protein | 12 | 0% helix, 83% strand | — |
Pockets
10 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 731 | 0.68 | 0.76 | 70 | empty |
| 2 | 61 | 0.65 | 0.93 | 16 | empty |
| 3 | 55 | 0.54 | 0.89 | 16 | empty |
| 4 | 63 | 0.53 | 0.87 | 18 | empty |
| 5 | 151 | 0.48 | 0.77 | 28 | empty |
Interfaces
2 interfaces between chains.
- I–P · 1202 Ų buried · 37 hydrogen bonds · protein-protein
- L–I · 424 Ų buried · 13 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide (disulfide).
Compared structures
- 1BR8 · Implications for function and therapy of a 2.9A structure of binary-complexed antithrombin · the same entry in another collection · chain L against L, TM-score 1.00
- P01008 · AlphaFold monomer V2.0 prediction for antithrombin-III (P01008) · a predicted model of the same protein · chain I against A, TM-score 0.92
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 P01008
- Elsewhere: RCSB PDB 1BR8 · PDBe 1BR8 · UniProt P01008
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