Research workbench
Catalysis of a disfavored reaction: an antibody exo diels- alderase-tsa-inhibitor complex at 1.95 a resolution
Analyse Catalysis of a disfavored reaction: an antibody exo diels… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1A3L
- Type
- protein
- Length
- 435 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Immunoglobulin Fab 13G5 (light chain); Immunoglobulin Fab 13G5 (heavy chain)
- Ligands
- CFC
- Pockets
- 6 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 8% helix, 52% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| L | Immunoglobulin Fab 13G5 (light chain) | protein | 217 | 6% helix, 52% strand | — |
| H | Immunoglobulin Fab 13G5 (heavy chain) | protein | 218 | 10% helix, 52% strand | — |
Ligands and binding sites
- CFC · 1-carboxy-1'-[(dimethylamino)-carbonyl]ferrocene · ligand · chains L, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 188 | 0.75 | 0.91 | 28 | CFC |
| 2 | 460 | 0.59 | 0.75 | 55 | empty |
| 3 | 80 | 0.47 | 0.82 | 25 | empty |
| 4 | 57 | 0.28 | 0.74 | 19 | empty |
| 5 | 54 | 0.28 | 0.75 | 14 | empty |
Interfaces
1 interface between chains.
- L–H · 1878 Ų buried · 16 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 1A3L · Catalysis of a disfavored reaction: an antibody exo diels-alderase-tsa-inhibitor complex… · the same entry in another collection · chain L against L, 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 1A3L · PDBe 1A3L
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