MolNFT v1 · #86094 · protein
Engineered variant of listeria monocytogenes inlb internalin domain with an additional leucine rich repeat inserted
4AW4 · Internalin B: “Engineered variant of listeria monocytogenes inlb internalin domain with an additional leucine rich repeat…”. X-ray diffraction, 1 ligand (SO4), 5 pockets (best druggability 0.66). MolNFT v1 #86094 on GenesisL1: 3D…
- PDB
- 4AW4
- Type
- protein
- Length
- 915 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Internalin B
- UniProt
- P25147
- Ligands
- SO4
- Pockets
- 5 · best druggability 0.66
Structure
x-ray diffraction · 2 distinct chains · 17% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Internalin B | protein | 301 | 16% helix, 25% strand | P25147 |
| B, C | Internalin B | protein | 307 | 17% helix, 26% strand | P25147 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 22 copies · chains A, B, C
- GOL · Glycerol · additive · 11 copies · chains A, C, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 594 | 0.66 | 0.77 | 63 | GOL, SO4 |
| 2 | 376 | 0.62 | 0.78 | 44 | GOL |
| 3 | 290 | 0.60 | 0.78 | 38 | empty |
| 4 | 246 | 0.57 | 0.78 | 26 | empty |
| 5 | 115 | 0.37 | 0.74 | 21 | empty |
Interfaces
3 interfaces between chains.
- B–C · 1565 Ų buried · 35 hydrogen bonds · protein-protein
- A–C · 463 Ų buried · 5 hydrogen bonds · protein-protein
- A–B · 227 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 4AW4 · Engineered variant of Listeria monocytogenes InlB internalin domain with an additional… · 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 P25147
- Elsewhere: RCSB PDB 4AW4 · PDBe 4AW4 · UniProt P25147
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