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Crystal structure of burkholderia cenocepacia lectin (bcla) complexed with AMAN1-3MAN disaccharide
Analyse Crystal structure of burkholderia cenocepacia lectin (bcla) complexed with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2WR9
- Type
- protein
- Length
- 487 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Lectin
- UniProt
- B4EH87
- Ligands
- MAN, CA, SO4
- Pockets
- 1 · best druggability 0.42
Structure
x-ray diffraction · 4 distinct chains · 2% helix, 57% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Lectin | protein | 119 | 3% helix, 57% strand | B4EH87 |
| B | Lectin | protein | 123 | 2% helix, 57% strand | B4EH87 |
| C | Lectin | protein | 121 | 2% helix, 56% strand | B4EH87 |
| D | Lectin | protein | 124 | 2% helix, 57% strand | B4EH87 |
Ligands and binding sites
- MAN · alpha-D-mannopyranose · sugar · 5 copies · chains A, B, D, C
- CA · Calcium ion · metal · 8 copies · chains A, B, C, D
- SO4 · Sulfate ion · ion · 7 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 112 | 0.42 | 0.77 | 24 | empty |
Interfaces
4 interfaces between chains.
- C–D · 1535 Ų buried · 27 hydrogen bonds · protein-protein
- A–B · 1499 Ų buried · 22 hydrogen bonds · protein-protein
- B–C · 122 Ų buried · 3 hydrogen bonds · protein-protein
- B–D · 74 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 2WR9 · Crystal structure of burkholderia cenocepacia lectin (bcla) complexed with AMAN1-3MAN… · 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 B4EH87
- Elsewhere: RCSB PDB 2WR9 · PDBe 2WR9 · UniProt B4EH87
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