MolNFT v1 · #120001 · protein
Crystal structure of fi-cmcase from aspergillus aculeatus F-50 in complex with cellotetrose
5GM4 · Endoglucanase-1: “Crystal structure of fi-cmcase from aspergillus aculeatus F-50 in complex with cellotetrose”. X-ray diffraction, 2 ligands (BGC, SO4), 10 pockets (best druggability 0.78). MolNFT v1 #120001 on GenesisL1: 3D…
- PDB
- 5GM4
- Type
- protein
- Length
- 1,529 residues
- Chains
- 7
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Endoglucanase-1
- EC
- 3.2.1.4
- UniProt
- P22669
- Ligands
- BGC, SO4
- Pockets
- 10 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 8% helix, 56% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, E | Endoglucanase-1 (EC 3.2.1.4) | protein | 219 | 9% helix, 55% strand | P22669 |
| B, D, F, G | Endoglucanase-1 (EC 3.2.1.4) | protein | 218 | 7% helix, 57% strand | P22669 |
Ligands and binding sites
- BGC · beta-D-glucopyranose · sugar · 28 copies · chains A, B, C, D, E, F, G
- SO4 · Sulfate ion · ion · 8 copies · chains A, D, B, C, E, G
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 955 | 0.78 | 0.81 | 96 | BGC |
| 2 | 802 | 0.77 | 0.80 | 87 | BGC |
| 3 | 876 | 0.76 | 0.80 | 91 | BGC |
| 4 | 733 | 0.70 | 0.77 | 73 | empty |
| 5 | 301 | 0.56 | 0.76 | 38 | BGC |
Interfaces
10 interfaces between chains.
- B–C · 795 Ų buried · 6 hydrogen bonds · protein-protein
- A–D · 789 Ų buried · 7 hydrogen bonds · protein-protein
- F–G · 665 Ų buried · 8 hydrogen bonds · protein-protein
- A–E · 302 Ų buried · 2 hydrogen bonds · protein-protein
- A–B · 287 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 7 disulfide (disulfide).
Compared structures
- 5GM4 · Crystal structure of FI-CMCase from Aspergillus aculeatus F-50 in complex with… · the same entry in another collection · chain G against G, TM-score 1.00
- P22669 · AlphaFold monomer V2.0 prediction for endoglucanase-1 (P22669) · a predicted model of the same protein · chain B 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 P22669
- Elsewhere: RCSB PDB 5GM4 · PDBe 5GM4 · UniProt P22669
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