MolNFT v1 · #62434 · protein
The crystal structure of the THIJ/PFPI family protein from bacillus anthracis
3EFE: “The crystal structure of the THIJ/PFPI family protein from bacillus anthracis”. X-ray diffraction, 1 ligand (SO4), 8 pockets (best druggability 0.80). MolNFT v1 #62434 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3EFE
- Type
- protein
- Length
- 1,250 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- THIJ/PFPI family protein
- UniProt
- Q81PY3
- Ligands
- SO4
- Pockets
- 8 · best druggability 0.80
Structure
x-ray diffraction · 5 distinct chains · 37% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, E | THIJ/PFPI family protein | protein | 208 | 36% helix, 17% strand | Q81PY3 |
| B | THIJ/PFPI family protein | protein | 212 | 35% helix, 17% strand | Q81PY3 |
| C | THIJ/PFPI family protein | protein | 206 | 40% helix, 17% strand | Q81PY3 |
| D | THIJ/PFPI family protein | protein | 209 | 36% helix, 16% strand | Q81PY3 |
| F | THIJ/PFPI family protein | protein | 207 | 36% helix, 17% strand | Q81PY3 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · chains C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1003 | 0.80 | 0.81 | 115 | empty |
| 2 | 637 | 0.78 | 0.84 | 75 | empty |
| 3 | 413 | 0.64 | 0.78 | 49 | empty |
| 4 | 51 | 0.64 | 0.95 | 18 | empty |
| 5 | 334 | 0.64 | 0.79 | 39 | empty |
Interfaces
9 interfaces between chains.
- E–F · 1472 Ų buried · 9 hydrogen bonds · protein-protein
- B–C · 1466 Ų buried · 13 hydrogen bonds · protein-protein
- A–D · 1425 Ų buried · 12 hydrogen bonds · protein-protein
- B–E · 550 Ų buried · 8 hydrogen bonds · protein-protein
- A–B · 441 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 3EFE · The crystal structure of the thiJ/pfpI family protein from Bacillus anthracis · 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 Q81PY3
- Elsewhere: RCSB PDB 3EFE · PDBe 3EFE · UniProt Q81PY3
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