MolNFT v1 · #85829 · protein
Crystal structure of BC2L-a lectin from burkolderia cenocepacia in complex with methyl-heptoside
4AOC: “Crystal structure of BC2L-a lectin from burkolderia cenocepacia in complex with methyl-heptoside”. X-ray diffraction, 3 ligands (A1Q, CA, SO4), 1 pocket (best druggability 0.54). MolNFT v1 #85829 on GenesisL1: 3D structure, binding…
- PDB
- 4AOC
- Type
- protein
- Length
- 596 residues
- Chains
- 5
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- BC2L-a lectin
- UniProt
- Q1BKJ8
- Ligands
- A1Q, CA, SO4
- Pockets
- 1 · best druggability 0.54
Structure
x-ray diffraction · 4 distinct chains · 3% helix, 57% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | BC2L-a lectin | protein | 117 | 3% helix, 57% strand | Q1BKJ8 |
| B, C | BC2L-a lectin | protein | 120 | 3% helix, 57% strand | Q1BKJ8 |
| D | BC2L-a lectin | protein | 118 | 3% helix, 58% strand | Q1BKJ8 |
| E | BC2L-a lectin | protein | 121 | 2% helix, 57% strand | Q1BKJ8 |
Ligands and binding sites
- A1Q · methyl L-glycero-alpha-D-manno-heptopyranoside · ligand · 5 copies · chains A, B, C, E, D
- CA · Calcium ion · metal · 10 copies · chains A, B, C, E, D
- SO4 · Sulfate ion · ion · 11 copies · chains A, B, C, E, 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 360 | 0.54 | 0.74 | 29 | empty |
Interfaces
4 interfaces between chains.
- A–B · 1524 Ų buried · 22 hydrogen bonds · protein-protein
- C–E · 1510 Ų buried · 22 hydrogen bonds · protein-protein
- A–D · 287 Ų buried · 4 hydrogen bonds · protein-protein
- B–D · 86 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 4AOC · crystal structure of BC2L-A Lectin from Burkolderia cenocepacia in complex with… · the same entry in another collection · chain E against E, 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 Q1BKJ8
- Elsewhere: RCSB PDB 4AOC · PDBe 4AOC · UniProt Q1BKJ8
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