MolNFT v1 · #122950 · protein
Structure of tetrameric jacalin complexed with gal beta-(1,3) gal- beta-ome
5J4X · Agglutinin alpha chain: “Structure of tetrameric jacalin complexed with gal beta-(1,3) gal- beta-ome”. X-ray diffraction, 2 ligands (MBG, GAL), 6 pockets (best druggability 0.82). MolNFT v1 #122950 on GenesisL1: 3D structure…
- PDB
- 5J4X
- Type
- protein
- Length
- 594 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Agglutinin alpha chain; Agglutinin beta-3 chain
- UniProt
- P18670, P18673
- Ligands
- MBG, GAL
- Pockets
- 6 · best druggability 0.82
Structure
x-ray diffraction · 4 distinct chains · 0% helix, 61% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, E, G | Agglutinin alpha chain | protein | 133 | 0% helix, 67% strand | P18670 |
| B, F | Agglutinin beta-3 chain | protein | 16 | 0% helix, 44% strand | P18673 |
| D | Agglutinin beta-3 chain | protein | 15 | 0% helix, 40% strand | P18673 |
| H | Agglutinin beta-3 chain | protein | 15 | 0% helix, 47% strand | P18673 |
Ligands and binding sites
- MBG · methyl beta-D-galactopyranoside · ligand · chains A
- GAL · beta-D-galactopyranose · sugar · chains A, B
- EDO · 1,2-ethanediol · additive · 15 copies · chains A, E, F, C, G, D, H
- IPA · Isopropyl alcohol · additive · chains A, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 512 | 0.82 | 0.88 | 75 | EDO, IPA |
| 2 | 113 | 0.40 | 0.76 | 21 | empty |
| 3 | 67 | 0.34 | 0.76 | 16 | EDO |
| 4 | 71 | 0.32 | 0.75 | 20 | empty |
| 5 | 63 | 0.29 | 0.74 | 18 | empty |
Interfaces
21 interfaces between chains.
- E–F · 566 Ų buried · 7 hydrogen bonds · protein-protein
- G–H · 546 Ų buried · 8 hydrogen bonds · protein-protein
- A–B · 533 Ų buried · 9 hydrogen bonds · protein-protein
- C–D · 516 Ų buried · 6 hydrogen bonds · protein-protein
- A–D · 432 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 5J4X · Structure of tetrameric jacalin complexed with Gal beta-(1,3) Gal-beta-OMe · the same entry in another collection · chain F against F, TM-score 1.00
- P18670 · AlphaFold monomer V2.0 prediction for agglutinin alpha chain (P18670) · a predicted model of the same protein · chain A against A, TM-score 1.00
- P18673 · AlphaFold monomer V2.0 prediction for agglutinin beta-3 chain (P18673) · a predicted model of the same protein · chain D against A, TM-score 0.36
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 P18670
- Every structure of UniProt P18673
- Elsewhere: RCSB PDB 5J4X · PDBe 5J4X · UniProt P18670 · UniProt P18673
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