Research workbench
Crystal structure of pseudomonas aeruginosa lectin leca complexed with chlorophenol red-B-D-galactopyranoside at 2.86 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
- 4LK6
- Type
- protein
- Length
- 1,452 residues
- Chains
- 12
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pa-I galactophilic lectin
- UniProt
- Q05097
- Ligands
- LRD, GAL, CA
- Pockets
- 8 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 2% helix, 44% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F, G, H, I, J, K, L | Pa-I galactophilic lectin | protein | 121 | 2% helix, 44% strand | Q05097 |
Ligands and binding sites
- LRD · 2-[(E)-(3-chloro-4-hydroxyphenyl)(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid · ligand · 12 copies · chains A, B, C, D, E, F, G, H, I, J, K, L
- GAL · beta-D-galactopyranose · sugar · 12 copies · chains A, B, C, D, E, F, G, H, I, J, K, L
- CA · Calcium ion · metal · 12 copies · chains A, B, C, D, E, F, G, H, I, J, K, L
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 885 | 0.73 | 0.77 | 105 | empty |
| 2 | 74 | 0.61 | 0.90 | 24 | empty |
| 3 | 109 | 0.60 | 0.86 | 24 | empty |
| 4 | 131 | 0.58 | 0.84 | 24 | empty |
| 5 | 133 | 0.58 | 0.84 | 24 | empty |
Interfaces
22 interfaces between chains.
- A–F · 1076 Ų buried · 13 hydrogen bonds · protein-protein
- I–J · 1062 Ų buried · 9 hydrogen bonds · protein-protein
- B–G · 1041 Ų buried · 9 hydrogen bonds · protein-protein
- C–K · 1041 Ų buried · 9 hydrogen bonds · protein-protein
- H–L · 1040 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 4LK6 · Crystal Structure of Pseudomonas aeruginosa Lectin LecA Complexed with Chlorophenol… · the same entry in another collection · chain H against H, 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 Q05097
- Elsewhere: RCSB PDB 4LK6 · PDBe 4LK6 · UniProt Q05097
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