MolNFT v1 · #151909 · protein
Fab fragment of an antibody selective for wild-type alpha-1- antitrypsin
6I1O · Fab 2H2 heavy chain: “Fab fragment of an antibody selective for wild-type alpha-1- antitrypsin”. X-ray diffraction, 2 ligands (NA, SO4), 4 pockets (best druggability 0.54). MolNFT v1 #151909 on GenesisL1: 3D structure, binding sites…
- PDB
- 6I1O
- Type
- protein
- Length
- 425 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Fab 2H2 heavy chain; Fab 2H2 light chain
- Ligands
- NA, SO4
- Pockets
- 4 · best druggability 0.54
Structure
x-ray diffraction · 2 distinct chains · 6% helix, 51% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| H | Fab 2H2 heavy chain | protein | 212 | 6% helix, 50% strand | — |
| L | Fab 2H2 light chain | protein | 213 | 6% helix, 51% strand | — |
Ligands and binding sites
- NA · Sodium ion · metal · 4 copies · chains H, L
- SO4 · Sulfate ion · ion · 2 copies · chains H
- BTB · 2-[bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol · additive · chains H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 312 | 0.54 | 0.75 | 43 | empty |
| 2 | 109 | 0.41 | 0.76 | 21 | empty |
| 3 | 106 | 0.38 | 0.75 | 17 | empty |
| 4 | 58 | 0.28 | 0.74 | 23 | empty |
Interfaces
1 interface between chains.
- H–L · 1734 Ų buried · 13 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 6I1O · Fab fragment of an antibody selective for wild-type alpha-1-antitrypsin · the same entry in another collection · chain H against H, 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
- Elsewhere: RCSB PDB 6I1O · PDBe 6I1O
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