Research workbench
Crystal structure of pseudomonas aeruginosa lectin leca complexed with 1-methyl-3-indolyl-B-D-galactopyranoside at 1.45 a resolution
Analyse Crystal structure of pseudomonas aeruginosa lectin leca complexed with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4LJH
- Type
- protein
- Length
- 484 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pa-I galactophilic lectin
- UniProt
- Q05097
- Ligands
- MHD, GAL, CA
- Pockets
- 3 · best druggability 0.60
Structure
x-ray diffraction · 1 distinct chain · 2% helix, 45% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Pa-I galactophilic lectin | protein | 121 | 2% helix, 45% strand | Q05097 |
Ligands and binding sites
- MHD · 1-methyl-1H-indol-3-ol · ligand · 4 copies · chains A, B, C, D
- GAL · beta-D-galactopyranose · sugar · 4 copies · chains A, B, C, D
- CA · Calcium ion · metal · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 121 | 0.60 | 0.85 | 24 | empty |
| 2 | 458 | 0.58 | 0.74 | 51 | empty |
| 3 | 222 | 0.44 | 0.72 | 35 | empty |
Interfaces
4 interfaces between chains.
- B–C · 1040 Ų buried · 10 hydrogen bonds · protein-protein
- B–D · 410 Ų buried · 11 hydrogen bonds · protein-protein
- A–D · 220 Ų buried · 4 hydrogen bonds · protein-protein
- A–C · 139 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 4LJH · Crystal Structure of Pseudomonas aeruginosa Lectin LecA Complexed with… · the same entry in another collection · chain A against A, TM-score 1.00
- Q05097 · AlphaFold monomer V2.0 prediction for pa-I galactophilic lectin (Q05097) · a predicted model of the same protein · chain A against A, TM-score 0.97
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 Q05097
- Elsewhere: RCSB PDB 4LJH · PDBe 4LJH · UniProt Q05097
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