MolNFT v1 · #163146 · protein
Crystal structure of glucuronoyl esterase from cerrena unicolor inactive S270A variant in complex with the aldouronic acid UM4X
6RU1 · 4-O-methyl-glucuronoyl methylesterase: “Crystal structure of glucuronoyl esterase from cerrena unicolor inactive S270A variant in complex with the…”. X-ray diffraction, 4 ligands (GCV, XYP, NAG), 1 pocket (best druggability 0.59).…
- PDB
- 6RU1
- Type
- protein
- Length
- 772 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 4-O-methyl-glucuronoyl methylesterase
- EC
- 3.1.1.-
- UniProt
- A0A0A7EQR3
- Ligands
- GCV, XYP, NAG, NA
- Pockets
- 1 · best druggability 0.59
Structure
x-ray diffraction · 1 distinct chain · 36% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | 4-O-methyl-glucuronoyl methylesterase (EC 3.1.1.-) | protein | 386 | 36% helix, 18% strand | A0A0A7EQR3 |
Ligands and binding sites
- GCV · 4-O-methyl-alpha-D-glucopyranuronic acid · ligand · chains B
- XYP · beta-D-xylopyranose · sugar · 2 copies · chains B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 2 copies · chains A, B
- NA · Sodium ion · metal · chains B
- GOL · Glycerol · additive · 7 copies · chains A, B
- EDO · 1,2-ethanediol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 425 | 0.59 | 0.75 | 56 | empty |
Interfaces
1 interface between chains.
- A–B · 396 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 2 glycan (disulfide, N-glycosylation).
Compared structures
- 6RU1 · Crystal Structure of Glucuronoyl Esterase from Cerrena unicolor inactive S270A variant in… · 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 A0A0A7EQR3
- Elsewhere: RCSB PDB 6RU1 · PDBe 6RU1 · UniProt A0A0A7EQR3
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