MolNFT v1 · #95570 · protein
Cohesin-dockerin -X domain complex from ruminococcus flavefacience
4IU2 · Cell-wall anchoring protein: “Cohesin-dockerin -X domain complex from ruminococcus flavefacience”. X-ray diffraction, 3 ligands (CA, SO4, CL), 2 pockets (best druggability 0.56). MolNFT v1 #95570 on GenesisL1: 3D structure, binding…
- PDB
- 4IU2
- Type
- protein
- Length
- 447 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cell-wall anchoring protein; Cellulose-binding protein
- UniProt
- A0AEF6, A0AEF5
- Ligands
- CA, SO4, CL
- Pockets
- 2 · best druggability 0.56
Structure
x-ray diffraction · 2 distinct chains · 21% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cell-wall anchoring protein | protein | 209 | 12% helix, 34% strand | A0AEF6 |
| B | Cellulose-binding protein | protein | 238 | 29% helix, 26% strand | A0AEF5 |
Ligands and binding sites
- CA · Calcium ion · metal · 3 copies · chains A, B
- SO4 · Sulfate ion · ion · 5 copies · chains A, B
- CL · Chloride ion · ion · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 255 | 0.56 | 0.77 | 35 | empty |
| 2 | 240 | 0.55 | 0.77 | 43 | SO4 |
Interfaces
1 interface between chains.
- A–B · 1052 Ų buried · 13 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 5 modified (engineered).
Compared structures
- 4IU2 · Cohesin-dockerin -X domain complex from Ruminococcus flavefacience · 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 A0AEF6
- Every structure of UniProt A0AEF5
- Elsewhere: RCSB PDB 4IU2 · PDBe 4IU2 · UniProt A0AEF6 · UniProt A0AEF5
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