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Crystal structure of the cellulase CEL48F from C. cellulolyticum with the thiooligosaccharide inhibitor pips-IG3
Analyse Crystal structure of the cellulase CEL48F from C. cellulolyticum with the… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1F9O
- Type
- protein
- Length
- 629 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Endo-1,4-beta-glucanase F
- EC
- 3.2.1.4
- UniProt
- P37698
- Ligands
- V3P, BGC, CA
- Pockets
- 4 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Endo-1,4-beta-glucanase F (EC 3.2.1.4) | protein | 629 | 40% helix, 16% strand | P37698 |
Ligands and binding sites
- V3P · 4-iodophenyl 1,4-dithio-beta-D-glucopyranoside · ligand · 2 copies · chains A
- BGC · beta-D-glucopyranose · sugar · 4 copies · chains A
- CA · Calcium ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1106 | 0.86 | 0.87 | 104 | V3P, BGC |
| 2 | 64 | 0.44 | 0.82 | 21 | empty |
| 3 | 63 | 0.34 | 0.77 | 13 | empty |
| 4 | 53 | 0.31 | 0.76 | 14 | empty |
Compared structures
- 1F9O · Crystal structure of the cellulase Cel48F from C. Cellulolyticum with the… · the same entry in another collection · chain A against A, TM-score 1.00
- P37698 · AlphaFold monomer V2.0 prediction for endoglucanase F (P37698) · a predicted model of the same protein · 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 P37698
- Elsewhere: RCSB PDB 1F9O · PDBe 1F9O · UniProt P37698
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