MolNFT v1 · #173638 · protein
The carbohydrate binding module family 48 (CBM48) and carboxy-terminal carbohydrate esterase family 1 (CE1) domains of the multidomain esterase DMCE1B from dysgonomonas mossii in complex with methyl ferulate
7B6B · Carbohydrate esterase family 1 protein with an N-terminal…: “The carbohydrate binding module family 48 (CBM48) and carboxy-terminal carbohydrate esterase family 1 (CE1)…”. X-ray diffraction, 2 ligands (SZQ, CL), 8 pockets (best…
- PDB
- 7B6B
- Type
- protein
- Length
- 691 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carbohydrate esterase family 1 protein with an N-terminal carbohydrate binding module…
- UniProt
- F8X1N1
- Ligands
- SZQ, CL
- Pockets
- 8 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 26% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Carbohydrate esterase family 1 protein with an N-terminal carbohydrate binding module family 48 | protein | 346 | 27% helix, 29% strand | F8X1N1 |
| B | Carbohydrate esterase family 1 protein with an N-terminal carbohydrate binding module family 48 | protein | 345 | 26% helix, 30% strand | F8X1N1 |
Ligands and binding sites
- SZQ · Trans-methylferulate · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · chains A
- EDO · 1,2-ethanediol · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1154 | 0.81 | 0.82 | 86 | SZQ |
| 2 | 124 | 0.44 | 0.77 | 28 | EDO |
| 3 | 98 | 0.37 | 0.75 | 19 | empty |
| 4 | 64 | 0.35 | 0.77 | 15 | empty |
| 5 | 77 | 0.35 | 0.76 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 1769 Ų buried · 18 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 7B6B · The carbohydrate binding module family 48 (CBM48) and carboxy-terminal carbohydrate… · 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 F8X1N1
- Elsewhere: RCSB PDB 7B6B · PDBe 7B6B · UniProt F8X1N1
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