MolNFT v1 · #110021 · protein
Crystal structure of the nanb sialidase from streptococcus pneumoniae in complex with optactin at pH 7.4 in pbs with dmso as the cryoprotectant
4XJW · Sialidase B: “Crystal structure of the nanb sialidase from streptococcus pneumoniae in complex with optactin at pH 7.4 in…”. X-ray diffraction, 2 ligands (OPX, PO4), 6 pockets (best druggability 0.64). MolNFT v1 #110021 on…
- PDB
- 4XJW
- Type
- protein
- Length
- 658 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sialidase B
- EC
- 3.2.1.18
- UniProt
- Q54727
- Ligands
- OPX, PO4
- Pockets
- 6 · best druggability 0.64
Structure
x-ray diffraction · 1 distinct chain · 3% helix, 45% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Sialidase B (EC 3.2.1.18) | protein | 658 | 3% helix, 45% strand | Q54727 |
Ligands and binding sites
- OPX · (1s,3R,4S)-1-[(cyclohexylamino)methyl]-3,4-dihydroxycyclopentanesulfonic acid · ligand · chains A
- PO4 · Phosphate ion · ion · chains A
- DMS · Dimethyl sulfoxide · additive · 4 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 309 | 0.64 | 0.80 | 25 | OPX |
| 2 | 288 | 0.63 | 0.80 | 37 | DMS |
| 3 | 276 | 0.54 | 0.75 | 28 | empty |
| 4 | 139 | 0.44 | 0.76 | 25 | empty |
| 5 | 82 | 0.43 | 0.79 | 16 | empty |
Compared structures
- 4XJW · Crystal structure of the NanB sialidase from streptococcus pneumoniae in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- Q54727 · AlphaFold monomer V2.0 prediction for sialidase B (Q54727) · 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 Q54727
- Elsewhere: RCSB PDB 4XJW · PDBe 4XJW · UniProt Q54727
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