MolNFT v1 · #82719 · protein
The crystal structure of cellulase-inhibitor complex.
3VVG · 458AA long hypothetical endo-1,4-beta-glucanase: “The crystal structure of cellulase-inhibitor complex.”. X-ray diffraction, 2 ligands (ZGB, PO4), 7 pockets (best druggability 0.78). MolNFT v1 #82719 on GenesisL1: 3D structure…
- PDB
- 3VVG
- Type
- protein
- Length
- 1,131 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 458AA long hypothetical endo-1,4-beta-glucanase
- UniProt
- O58925
- Ligands
- ZGB, PO4
- Pockets
- 7 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 31% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | 458AA long hypothetical endo-1,4-beta-glucanase | protein | 377 | 31% helix, 17% strand | O58925 |
Ligands and binding sites
- ZGB · 3-(4-methoxy-3-methylphenyl)propanoic acid · ligand · 3 copies · chains A, C
- PO4 · Phosphate ion · ion · 4 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1161 | 0.78 | 0.80 | 91 | PO4 |
| 2 | 492 | 0.71 | 0.80 | 61 | empty |
| 3 | 312 | 0.70 | 0.84 | 45 | ZGB |
| 4 | 171 | 0.48 | 0.76 | 25 | empty |
| 5 | 172 | 0.47 | 0.75 | 25 | ZGB |
Interfaces
3 interfaces between chains.
- A–C · 700 Ų buried · 10 hydrogen bonds · protein-protein
- A–B · 496 Ų buried · 2 hydrogen bonds · protein-protein
- B–C · 223 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 3VVG · The Crystal Structure of Cellulase-Inhibitor 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 O58925
- Elsewhere: RCSB PDB 3VVG · PDBe 3VVG · UniProt O58925
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