MolNFT v1 · #92338 · protein
Crystal structure of glucuronoyl esterase S213A mutant from sporotrichum thermophile in complex with methyl 4-O-methyl-beta-D- glucopyranuronate determined at 2.35 a resolution
4G4J · 4-O-methyl-glucuronoyl methylesterase: “Crystal structure of glucuronoyl esterase S213A mutant from sporotrichum thermophile in complex with methyl…”. X-ray diffraction, 1 ligand (MCU), 4 pockets (best druggability 0.34). MolNFT v1…
- PDB
- 4G4J
- Type
- protein
- Length
- 369 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 4-O-methyl-glucuronoyl methylesterase
- EC
- 3.1.1.-
- UniProt
- G2QJR6
- Ligands
- MCU
- Pockets
- 4 · best druggability 0.34
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 4-O-methyl-glucuronoyl methylesterase (EC 3.1.1.-) | protein | 369 | 37% helix, 18% strand | G2QJR6 |
Ligands and binding sites
- MCU · methyl 4-O-methyl-beta-D-glucopyranuronate · ligand · chains A
- EDO · 1,2-ethanediol · additive · 20 copies · chains A
- GOL · Glycerol · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 80 | 0.34 | 0.75 | 18 | EDO |
| 2 | 56 | 0.29 | 0.75 | 15 | MCU |
| 3 | 56 | 0.29 | 0.75 | 18 | empty |
| 4 | 64 | 0.27 | 0.72 | 13 | EDO |
Modifications
Observed in the structure: 3 disulfide (disulfide).
Compared structures
- 4G4J · Crystal structure of glucuronoyl esterase S213A mutant from Sporotrichum thermophile in… · the same entry in another collection · chain A against A, TM-score 1.00
- G2QJR6 · AlphaFold monomer V2.0 prediction for 4-O-methyl-glucuronoyl methylesterase (G2QJR6) · a predicted model of the same protein · 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 G2QJR6
- Elsewhere: RCSB PDB 4G4J · PDBe 4G4J · UniProt G2QJR6
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