MolNFT v2 · #50365 · protein
Crystal structure of cellobiohydrolase from Melanocarpus albomyces complexed with cellobiose
2RFY · Cellulose 1,4-beta-cellobiosidase: “Crystal structure of cellobiohydrolase from Melanocarpus albomyces complexed with cellobiose”. X-ray diffraction at 1.7, 1 ligand (BGC), 14 pockets (best druggability 0.85). MolNFT v2 #50365 on…
- PDB
- 2RFY
- Type
- protein
- Length
- 1,720 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 1.7
- Source
- Melanocarpus albomyces
- Molecule
- Cellulose 1,4-beta-cellobiosidase
- EC
- 3.2.1.91
- UniProt
- Q8J0K6
- Ligands
- BGC
- Pockets
- 14 · best druggability 0.85
Structure
x-ray diffraction · resolution 1.7 · 1 distinct chain · 10% helix, 33% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Cellulose 1,4-beta-cellobiosidase (EC 3.2.1.91) | protein | 430 | 10% helix, 33% strand | Q8J0K6 |
Ligands and binding sites
- BGC · beta-D-glucopyranose · sugar · 8 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 954 | 0.85 | 0.86 | 99 | BGC |
| 2 | 904 | 0.85 | 0.86 | 99 | BGC |
| 3 | 798 | 0.83 | 0.86 | 86 | BGC |
| 4 | 812 | 0.83 | 0.86 | 87 | BGC |
| 5 | 50 | 0.72 | 0.99 | 23 | empty |
Interfaces
4 interfaces between chains.
- B–C · 881 Ų buried · 14 hydrogen bonds · protein-protein
- A–D · 873 Ų buried · 8 hydrogen bonds · protein-protein
- A–B · 362 Ų buried · 2 hydrogen bonds · protein-protein
- C–D · 293 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 36 disulfide, 4 modified (disulfide, cyclization).
Compared structures
- 2RFY · Crystal structure of cellobiohydrolase from melanocarpus albomyces complexed with… · 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 Q8J0K6
- Elsewhere: RCSB PDB 2RFY · PDBe 2RFY · UniProt Q8J0K6
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