MolNFT v1 · #158077 · protein
Crystal structure of the sialate O-acetylesterase from bacteroides vulgatus
6NJC: “Crystal structure of the sialate O-acetylesterase from bacteroides vulgatus”. X-ray diffraction, 2 ligands (MG, CL), 2 pockets (best druggability 0.75). MolNFT v1 #158077 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6NJC
- Type
- protein
- Length
- 402 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sialate O-acetylesterase
- UniProt
- A6L7S9
- Ligands
- MG, CL
- Pockets
- 2 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 50% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Sialate O-acetylesterase | protein | 201 | 50% helix, 12% strand | A6L7S9 |
Ligands and binding sites
- MG · Magnesium ion · metal · 2 copies · chains A, B
- CL · Chloride ion · ion · 4 copies · chains A, B
- ACY · Acetic acid · additive · 3 copies · chains A, B
- FMT · Formic acid · additive · 3 copies · chains A, B
- GOL · Glycerol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 709 | 0.75 | 0.80 | 56 | ACY, CL |
| 2 | 192 | 0.60 | 0.82 | 30 | empty |
Interfaces
1 interface between chains.
- A–B · 1478 Ų buried · 21 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 modified (engineered).
Compared structures
- 6NJC · Crystal Structure of the Sialate O-acetylesterase from Bacteroides vulgatus · 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 A6L7S9
- Elsewhere: RCSB PDB 6NJC · PDBe 6NJC · UniProt A6L7S9
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