MolNFT v2 · #155269 · protein
Inactivated mutant (D140A) of Hyperthermophilic GH6 cellobiohydrolase II (HmCel6A) in complex with hexasaccharide
6K55 · Glucanase: “Inactivated mutant (D140A) of Hyperthermophilic GH6 cellobiohydrolase II (HmCel6A) in complex with…”. X-ray diffraction at 2.883, 2 ligands (BGC, MG), 11 pockets (best druggability 0.80). MolNFT v2 #155269 on GenesisL1…
- PDB
- 6K55
- Type
- protein
- Length
- 1,284 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.883
- Source
- Ardenticatenia bacterium
- Molecule
- Glucanase
- EC
- 3.2.1.-
- Ligands
- BGC, MG
- Pockets
- 11 · best druggability 0.80
Structure
x-ray diffraction · resolution 2.883 · 1 distinct chain · 34% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Glucanase (EC 3.2.1.-) | protein | 428 | 34% helix, 13% strand | — |
Ligands and binding sites
- BGC · beta-D-glucopyranose · sugar · 21 copies · chains A, B, C
- MG · Magnesium ion · metal · 6 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 690 | 0.80 | 0.85 | 69 | BGC |
| 2 | 699 | 0.80 | 0.84 | 78 | MG |
| 3 | 701 | 0.80 | 0.84 | 64 | BGC |
| 4 | 666 | 0.79 | 0.84 | 64 | BGC |
| 5 | 455 | 0.70 | 0.81 | 52 | empty |
Interfaces
2 interfaces between chains.
- A–C · 937 Ų buried · 9 hydrogen bonds · protein-protein
- A–B · 586 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 9 disulfide, 3 glycan (disulfide, glycation).
Compared structures
- 6K55 · Inactivated mutant (D140A) of hyperthermophilic GH6 cellobiohydrolase II (HMCEL6A) in… · 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
- Elsewhere: RCSB PDB 6K55 · PDBe 6K55
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