MolNFT v1 · #183944 · protein
Anthrax toxin prepore in complex with the neutralizing Fab CAB29
7O85 · Protective antigen pa-63: “Anthrax toxin prepore in complex with the neutralizing Fab CAB29”. Electron microscopy, 1 ligand (CA), 20 pockets (best druggability 0.80). MolNFT v1 #183944 on GenesisL1: 3D structure, binding sites and…
- PDB
- 7O85
- Type
- protein
- Length
- 3,843 residues
- Chains
- 21
- Method
- electron microscopy
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protective antigen pa-63; Fab
- UniProt
- P13423
- Ligands
- CA
- Pockets
- 20 · best druggability 0.80
Structure
electron microscopy · 3 distinct chains · 13% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D, G, J, M, P, S | Protective antigen pa-63 | protein | 332 | 20% helix, 22% strand | P13423 |
| B, E, H, K, N, Q, T | Fab | protein | 104 | 0% helix, 43% strand | — |
| C, F, I, L, O, R, U | Fab | protein | 113 | 5% helix, 31% strand | — |
Ligands and binding sites
- CA · Calcium ion · metal · 14 copies · chains A, D, G, J, M, P, S
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 121 | 0.80 | 0.98 | 26 | empty |
| 2 | 118 | 0.80 | 0.98 | 25 | empty |
| 3 | 114 | 0.79 | 0.98 | 26 | empty |
| 4 | 113 | 0.79 | 0.98 | 25 | empty |
| 5 | 109 | 0.78 | 0.98 | 26 | empty |
Interfaces
28 interfaces between chains.
- G–J · 1453 Ų buried · 13 hydrogen bonds · protein-protein
- J–M · 1451 Ų buried · 13 hydrogen bonds · protein-protein
- M–P · 1450 Ų buried · 13 hydrogen bonds · protein-protein
- D–G · 1450 Ų buried · 13 hydrogen bonds · protein-protein
- P–S · 1448 Ų buried · 13 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 7 disulfide (disulfide).
Compared structures
- 7O85 · Anthrax toxin prepore in complex with the neutralizing Fab cAb29 · the same entry in another collection · chain U against U, 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 P13423
- Elsewhere: RCSB PDB 7O85 · PDBe 7O85 · UniProt P13423
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