MolNFT v1 · #98798 · protein
Crystal structure of pseudomonas aeruginosa lectin leca complexed with gala-wri at 1.65 a resolution
4LKE · Pa-I galactophilic lectin: “Crystal structure of pseudomonas aeruginosa lectin leca complexed with gala-wri at 1.65 a resolution”. X-ray diffraction, 3 ligands (PHB, GAL, CA), 2 pockets (best druggability 0.60). MolNFT v1 #98798 on…
- PDB
- 4LKE
- Type
- protein
- Length
- 492 residues
- Chains
- 7
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pa-I galactophilic lectin; Peptide wria
- UniProt
- Q05097
- Ligands
- PHB, GAL, CA
- Pockets
- 2 · best druggability 0.60
Structure
x-ray diffraction · 3 distinct chains · 2% helix, 44% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Pa-I galactophilic lectin | protein | 121 | 2% helix, 45% strand | Q05097 |
| E | Peptide wria | protein | 2 | 0% helix, 0% strand | — |
| H, F | Peptide wria | protein | 3 | 0% helix, 0% strand | — |
Ligands and binding sites
- PHB · P-hydroxybenzoic acid · ligand · 4 copies · chains A, E, D, H, B, F, C
- 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
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 142 | 0.60 | 0.84 | 24 | empty |
| 2 | 143 | 0.60 | 0.84 | 29 | empty |
Interfaces
9 interfaces between chains.
- A–D · 1032 Ų buried · 8 hydrogen bonds · protein-protein
- B–C · 1025 Ų buried · 8 hydrogen bonds · protein-protein
- B–D · 358 Ų buried · 8 hydrogen bonds · protein-protein
- A–C · 346 Ų buried · 7 hydrogen bonds · protein-protein
- A–B · 251 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 covalent (covalent ligand).
Compared structures
- 4LKE · Crystal Structure of Pseudomonas aeruginosa Lectin LecA Complexed with GalA-WRI at 1.65 A… · the same entry in another collection · chain C against C, 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 4LKE · PDBe 4LKE · UniProt Q05097
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