MolNFT v1 · #23417 · protein
Crystal structure of the anthrax toxin protective antigen heptameric prepore bound to the vwa domain of CMG2, an anthrax toxin receptor
1TZN: “Crystal structure of the anthrax toxin protective antigen heptameric prepore bound to the vwa domain of CMG2…”. X-ray diffraction, 2 ligands (CA, MG), 20 pockets (best druggability 0.82). MolNFT v1 #23417 on GenesisL1: 3D structure…
- PDB
- 1TZN
- Type
- protein
- Length
- 10,262 residues
- Chains
- 28
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protective antigen; Anthrax toxin receptor 2
- UniProt
- P13423, P58335
- Ligands
- CA, MG
- Pockets
- 20 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 24% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F, G, H, I, J, K, L, M, O | Protective antigen | protein | 552 | 17% helix, 26% strand | P13423 |
| a, b, c, d, e, f, g, h, i, j, k, l, m, o | Anthrax toxin receptor 2 | protein | 181 | 43% helix, 19% strand | P58335 |
Ligands and binding sites
- CA · Calcium ion · metal · 28 copies · chains A, B, C, D, E, F, G, H, I, J, K, L, M, O
- MG · Magnesium ion · metal · 14 copies · chains A, a, B, b, C, c, D, d, E, e, F, f, G, g, H, h, I, i, J, j, K, k, L, l, M, m, O, o
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 | 852 | 0.82 | 0.84 | 106 | empty |
| 2 | 966 | 0.82 | 0.83 | 97 | empty |
| 3 | 1097 | 0.82 | 0.83 | 115 | empty |
| 4 | 1002 | 0.81 | 0.83 | 100 | empty |
| 5 | 999 | 0.81 | 0.82 | 102 | empty |
Interfaces
28 interfaces between chains.
- L–M · 2190 Ų buried · 22 hydrogen bonds · protein-protein
- A–B · 2178 Ų buried · 22 hydrogen bonds · protein-protein
- G–H · 2177 Ų buried · 27 hydrogen bonds · protein-protein
- K–L · 2154 Ų buried · 24 hydrogen bonds · protein-protein
- I–J · 2150 Ų buried · 22 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 14 disulfide (disulfide).
Compared structures
- 1TZN · Crystal Structure of the Anthrax Toxin Protective Antigen Heptameric Prepore bound to the… · the same entry in another collection · chain F against F, 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
- Every structure of UniProt P58335
- Elsewhere: RCSB PDB 1TZN · PDBe 1TZN · UniProt P13423 · UniProt P58335
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