MolNFT v1 · #22474 · protein
Crystal structure of B. anthracis protective antigen complexed with human anthrax toxin receptor
1T6B: “Crystal structure of B. anthracis protective antigen complexed with human anthrax toxin receptor”. X-ray diffraction, 3 ligands (CA, NA, MN), 8 pockets (best druggability 0.69). MolNFT v1 #22474 on GenesisL1: 3D structure, binding…
- PDB
- 1T6B
- Type
- protein
- Length
- 846 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protective antigen; Anthrax toxin receptor 2
- UniProt
- P13423, P58335
- Ligands
- CA, NA, MN
- Pockets
- 8 · best druggability 0.69
Structure
x-ray diffraction · 2 distinct chains · 22% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| X | Protective antigen | protein | 676 | 16% helix, 36% strand | P13423 |
| Y | Anthrax toxin receptor 2 | protein | 170 | 47% helix, 23% strand | P58335 |
Ligands and binding sites
- CA · Calcium ion · metal · 2 copies · chains X
- NA · Sodium ion · metal · 2 copies · chains X
- MN · Manganese (II) ion · metal · chains X, Y
- PG4 · Tetraethylene glycol · additive · chains X
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 610 | 0.69 | 0.78 | 64 | PG4 |
| 2 | 181 | 0.53 | 0.78 | 24 | empty |
| 3 | 105 | 0.38 | 0.75 | 23 | empty |
| 4 | 65 | 0.35 | 0.78 | 21 | empty |
| 5 | 75 | 0.35 | 0.76 | 11 | empty |
Interfaces
1 interface between chains.
- X–Y · 1066 Ų buried · 15 hydrogen bonds · protein-protein
Compared structures
- 1T6B · Crystal structure of B. anthracis Protective Antigen complexed with human Anthrax toxin… · the same entry in another collection · chain Y against Y, TM-score 1.00
- P58335 · AlphaFold monomer V2.0 prediction for anthrax toxin receptor 2 (P58335) · a predicted model of the same protein · chain Y against A, TM-score 0.99
- P13423 · AlphaFold monomer V2.0 prediction for protective antigen (P13423) · a predicted model of the same protein · chain X against A, TM-score 0.99
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
- Every structure of UniProt P58335
- Elsewhere: RCSB PDB 1T6B · PDBe 1T6B · UniProt P13423 · UniProt P58335
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