Research workbench
Crystal structure of beta-lactoglobulin complexed with chloroquine
Analyse Crystal structure of beta-lactoglobulin complexed with chloroquine in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7ER3
- Type
- protein
- Length
- 648 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Major allergen beta-lactoglobulin
- UniProt
- B5B0D4
- Ligands
- 0TX
- Pockets
- 9 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 12% helix, 39% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Major allergen beta-lactoglobulin | protein | 162 | 12% helix, 39% strand | B5B0D4 |
Ligands and binding sites
- 0TX · (4S)-N~4~-(7-chloroquinolin-4-yl)-N~1~,N~1~-diethylpentane-1,4-diamine · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 331 | 0.71 | 0.83 | 40 | 0TX |
| 2 | 267 | 0.67 | 0.82 | 38 | 0TX |
| 3 | 54 | 0.66 | 0.96 | 20 | empty |
| 4 | 335 | 0.64 | 0.79 | 42 | 0TX |
| 5 | 184 | 0.64 | 0.83 | 31 | 0TX |
Interfaces
3 interfaces between chains.
- A–C · 501 Ų buried · 6 hydrogen bonds · protein-protein
- B–D · 476 Ų buried · 12 hydrogen bonds · protein-protein
- B–C · 72 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 disulfide (disulfide).
Compared structures
- 7ER3 · Crystal structure of beta-lactoglobulin complexed with chloroquine · 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 B5B0D4
- Elsewhere: RCSB PDB 7ER3 · PDBe 7ER3 · UniProt B5B0D4
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