MolNFT v1 · #115861 · protein
Crystal structure of the PAAA2-PARE2 antitoxin-toxin complex
5CW7: “Crystal structure of the PAAA2-PARE2 antitoxin-toxin complex”. X-ray diffraction, 20 pockets (best druggability 0.86). MolNFT v1 #115861 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5CW7
- Type
- protein
- Length
- 1,235 residues
- Chains
- 16
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- PAAA2; Plasmid stabilization protein pare
- UniProt
- A0A0F6F6Q9, A0A0D7C2L1
- Pockets
- 20 · best druggability 0.86
Structure
x-ray diffraction · 8 distinct chains · 49% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, O | PAAA2 | protein | 60 | 60% helix, 7% strand | A0A0F6F6Q9 |
| B, D, H, J, L, N | Plasmid stabilization protein pare | protein | 95 | 36% helix, 26% strand | A0A0D7C2L1 |
| C | PAAA2 | protein | 57 | 65% helix, 4% strand | A0A0F6F6Q9 |
| E, I | PAAA2 | protein | 59 | 63% helix, 7% strand | A0A0F6F6Q9 |
| F | Plasmid stabilization protein pare | protein | 96 | 35% helix, 26% strand | A0A0D7C2L1 |
| G, K | PAAA2 | protein | 61 | 62% helix, 7% strand | A0A0F6F6Q9 |
| M | PAAA2 | protein | 57 | 61% helix, 7% strand | A0A0F6F6Q9 |
| P | Plasmid stabilization protein pare | protein | 95 | 38% helix, 26% strand | A0A0D7C2L1 |
Ligands and binding sites
- GOL · Glycerol · additive · 8 copies · chains B, C, D, A, F, G, H, E, I, J, L, K, N, O, P, M
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 914 | 0.86 | 0.88 | 78 | empty |
| 2 | 507 | 0.81 | 0.88 | 58 | empty |
| 3 | 406 | 0.78 | 0.87 | 36 | empty |
| 4 | 330 | 0.74 | 0.86 | 62 | GOL |
| 5 | 168 | 0.69 | 0.88 | 47 | GOL |
Interfaces
38 interfaces between chains.
- O–P · 1643 Ų buried · 28 hydrogen bonds · protein-protein
- I–J · 1630 Ų buried · 31 hydrogen bonds · protein-protein
- C–D · 1620 Ų buried · 22 hydrogen bonds · protein-protein
- G–H · 1610 Ų buried · 24 hydrogen bonds · protein-protein
- E–F · 1583 Ų buried · 23 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 32 modified (engineered).
Compared structures
- 5CW7 · Crystal structure of the PaaA2-ParE2 antitoxin-toxin complex · the same entry in another collection · chain A against A, 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 A0A0F6F6Q9
- Every structure of UniProt A0A0D7C2L1
- Elsewhere: RCSB PDB 5CW7 · PDBe 5CW7 · UniProt A0A0F6F6Q9 · UniProt A0A0D7C2L1
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