MolNFT v1 · #31108 · protein
Crystal structure of cocaine catalytic antibody 7A1 Fab' in complex with heptaethylene glycol
2AJS: “Crystal structure of cocaine catalytic antibody 7A1 Fab' in complex with heptaethylene glycol”. X-ray diffraction, 1 ligand (SO4), 4 pockets (best druggability 0.63). MolNFT v1 #31108 on GenesisL1: 3D structure, binding sites and…
- PDB
- 2AJS
- Type
- protein
- Length
- 435 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Antibody 7A1 Fab'
- Ligands
- SO4
- Pockets
- 4 · best druggability 0.63
Structure
x-ray diffraction · 2 distinct chains · 7% helix, 50% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| L | Antibody 7A1 Fab' | protein | 216 | 6% helix, 49% strand | — |
| H | Antibody 7A1 Fab' | protein | 219 | 7% helix, 51% strand | — |
Ligands and binding sites
- SO4 · Sulfate ion · ion · chains H
- GOL · Glycerol · additive · 4 copies · chains L, H
- P33 · 3,6,9,12,15,18-hexaoxaicosane-1,20-diol · additive · chains L, 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 | 619 | 0.63 | 0.74 | 66 | empty |
| 2 | 111 | 0.44 | 0.78 | 19 | empty |
| 3 | 95 | 0.41 | 0.77 | 16 | P33 |
| 4 | 51 | 0.32 | 0.77 | 14 | empty |
Interfaces
1 interface between chains.
- L–H · 1884 Ų buried · 16 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 2AJS · Crystal structure of cocaine catalytic antibody 7A1 Fab' in complex with heptaethylene… · 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 2AJS · PDBe 2AJS
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