MolNFT v1 · #57581 · protein
Crystal structure of beta-glucosidase from kluyveromyces marxianus in complex with glucose
3AC0 · Beta-glucosidase I: “Crystal structure of beta-glucosidase from kluyveromyces marxianus in complex with glucose”. X-ray diffraction, 1 ligand (BGC), 20 pockets (best druggability 0.85). MolNFT v1 #57581 on GenesisL1: 3D structure…
- PDB
- 3AC0
- Type
- protein
- Length
- 3,326 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-glucosidase I
- EC
- 3.2.1.21
- UniProt
- D1GCC6
- Ligands
- BGC
- Pockets
- 20 · best druggability 0.85
Structure
x-ray diffraction · 4 distinct chains · 25% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-glucosidase I (EC 3.2.1.21) | protein | 841 | 25% helix, 27% strand | D1GCC6 |
| B | Beta-glucosidase I (EC 3.2.1.21) | protein | 825 | 25% helix, 27% strand | D1GCC6 |
| C | Beta-glucosidase I (EC 3.2.1.21) | protein | 831 | 26% helix, 26% strand | D1GCC6 |
| D | Beta-glucosidase I (EC 3.2.1.21) | protein | 829 | 25% helix, 27% strand | D1GCC6 |
Ligands and binding sites
- BGC · beta-D-glucopyranose · sugar · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 16 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 986 | 0.85 | 0.86 | 122 | BGC |
| 2 | 991 | 0.79 | 0.81 | 69 | empty |
| 3 | 1012 | 0.79 | 0.81 | 65 | empty |
| 4 | 1010 | 0.78 | 0.80 | 79 | empty |
| 5 | 673 | 0.78 | 0.83 | 65 | empty |
Interfaces
6 interfaces between chains.
- A–C · 1162 Ų buried · 23 hydrogen bonds · protein-protein
- C–D · 1133 Ų buried · 10 hydrogen bonds · protein-protein
- A–B · 1103 Ų buried · 11 hydrogen bonds · protein-protein
- B–D · 1008 Ų buried · 16 hydrogen bonds · protein-protein
- A–D · 152 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 3AC0 · Crystal structure of Beta-glucosidase from Kluyveromyces marxianus in complex with glucose · 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 D1GCC6
- Elsewhere: RCSB PDB 3AC0 · PDBe 3AC0 · UniProt D1GCC6
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