MolNFT v1 · #31115 · protein
Crystal structure of cocaine catalytic antibody 7A1 Fab' in complex with ecgonine methyl ester
2AJZ: “Crystal structure of cocaine catalytic antibody 7A1 Fab' in complex with ecgonine methyl ester”. X-ray diffraction, 1 ligand (ECG), 6 pockets (best druggability 0.62). MolNFT v1 #31115 on GenesisL1: 3D structure, binding sites and…
- PDB
- 2AJZ
- Type
- protein
- Length
- 870 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Antibody 7A1 Fab'
- UniProt
- A2NUE8
- Ligands
- ECG
- Pockets
- 6 · best druggability 0.62
Structure
x-ray diffraction · 2 distinct chains · 6% helix, 49% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| L, A | Antibody 7A1 Fab' | protein | 216 | 5% helix, 49% strand | — |
| H, B | Antibody 7A1 Fab' | protein | 219 | 7% helix, 50% strand | A2NUE8 |
Ligands and binding sites
- ECG · 3-hydroxy-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester · ligand · 2 copies · chains L, H, A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 586 | 0.62 | 0.74 | 62 | empty |
| 2 | 242 | 0.55 | 0.77 | 25 | empty |
| 3 | 415 | 0.55 | 0.73 | 48 | empty |
| 4 | 200 | 0.52 | 0.77 | 27 | empty |
| 5 | 131 | 0.48 | 0.78 | 19 | ECG |
Interfaces
2 interfaces between chains.
- A–B · 1891 Ų buried · 14 hydrogen bonds · protein-protein
- L–H · 1881 Ų buried · 14 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 disulfide (disulfide).
Compared structures
- 2AJZ · Crystal Structure of Cocaine catalytic Antibody 7A1 Fab' in Complex with ecgonine methyl… · 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
- Every structure of UniProt A2NUE8
- Elsewhere: RCSB PDB 2AJZ · PDBe 2AJZ · UniProt A2NUE8
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