MolNFT v1 · #86128 · protein
Hypocrea jecorina CEL6A D221A mutant soaked with 4-methylumbelliferyl- beta-D-cellobioside
4AX7 · Exoglucanase 2: “Hypocrea jecorina CEL6A D221A mutant soaked with 4-methylumbelliferyl- beta-D-cellobioside”. X-ray diffraction, 4 ligands (4MU, MAN, BGC), 8 pockets (best druggability 0.76). MolNFT v1 #86128 on GenesisL1: 3D…
- PDB
- 4AX7
- Type
- protein
- Length
- 1,446 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Exoglucanase 2
- EC
- 3.2.1.91
- UniProt
- P07987
- Ligands
- 4MU, MAN, BGC, NAG
- Pockets
- 8 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Exoglucanase 2 (EC 3.2.1.91) | protein | 363 | 39% helix, 13% strand | P07987 |
| B, D | Exoglucanase 2 (EC 3.2.1.91) | protein | 360 | 38% helix, 12% strand | P07987 |
Ligands and binding sites
- 4MU · 7-hydroxy-4-methyl-2H-chromen-2-one · ligand · 4 copies · chains A, B, C, D
- MAN · alpha-D-mannopyranose · sugar · 27 copies · chains A, C, D, B
- BGC · beta-D-glucopyranose · sugar · 12 copies · chains A, B, C, D
- NAG · 2-acetamido-2-deoxy-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
8 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 722 | 0.76 | 0.81 | 82 | BGC, 4MU |
| 2 | 388 | 0.76 | 0.86 | 53 | BGC |
| 3 | 501 | 0.75 | 0.83 | 50 | BGC, 4MU |
| 4 | 370 | 0.74 | 0.85 | 55 | BGC |
| 5 | 658 | 0.69 | 0.77 | 64 | MAN |
Interfaces
5 interfaces between chains.
- C–D · 497 Ų buried · 7 hydrogen bonds · protein-protein
- A–B · 472 Ų buried · 9 hydrogen bonds · protein-protein
- A–D · 214 Ų buried · 3 hydrogen bonds · protein-protein
- A–C · 160 Ų buried · 0 hydrogen bonds · protein-protein
- B–C · 23 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 35 glycan, 8 disulfide (O-glycosylation, disulfide, N-glycosylation).
Compared structures
- 4AX7 · Hypocrea jecorina Cel6A D221A mutant soaked with 4-Methylumbelliferyl- beta-D-cellobioside · the same entry in another collection · chain B against B, TM-score 1.00
- P07987 · AlphaFold monomer V2.0 prediction for exoglucanase 2 (P07987) · 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 P07987
- Elsewhere: RCSB PDB 4AX7 · PDBe 4AX7 · UniProt P07987
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.