MolNFT v1 · #31113 · protein
Crystal structure of cocaine catalytic antibody 7A1 Fab' in complex with transition state analog
2AJX: “Crystal structure of cocaine catalytic antibody 7A1 Fab' in complex with transition state analog”. X-ray diffraction, 1 ligand (TGN), 5 pockets (best druggability 0.65). MolNFT v1 #31113 on GenesisL1: 3D structure, binding sites and…
- PDB
- 2AJX
- Type
- protein
- Length
- 435 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Antibody 7A1 Fab'
- Ligands
- TGN
- Pockets
- 5 · best druggability 0.65
Structure
x-ray diffraction · 2 distinct chains · 7% helix, 49% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| L | Antibody 7A1 Fab' | protein | 216 | 6% helix, 48% strand | — |
| H | Antibody 7A1 Fab' | protein | 219 | 8% helix, 51% strand | — |
Ligands and binding sites
- TGN · 3-(hydroxy-phenyl-phosphinoyloxy)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester · ligand · chains L, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 708 | 0.65 | 0.74 | 69 | empty |
| 2 | 62 | 0.56 | 0.89 | 20 | empty |
| 3 | 173 | 0.51 | 0.78 | 26 | empty |
| 4 | 99 | 0.41 | 0.77 | 15 | TGN |
| 5 | 50 | 0.27 | 0.75 | 16 | empty |
Interfaces
1 interface between chains.
- L–H · 1980 Ų buried · 18 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 2AJX · Crystal Structure of Cocaine catalytic Antibody 7A1 Fab' in Complex with Transition State… · 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 2AJX · PDBe 2AJX
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