MolNFT v1 · #26535 · protein
Crystal structure of jacalin-me-alpha-mannose complex: promiscuity vs specificity
1WS5 · Agglutinin alpha chain: “Crystal structure of jacalin-me-alpha-mannose complex: promiscuity vs specificity”. X-ray diffraction, 1 ligand (MMA), 6 pockets (best druggability 0.82). MolNFT v1 #26535 on GenesisL1: 3D structure, binding…
- PDB
- 1WS5
- Type
- protein
- Length
- 598 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
- MMA
- Pockets
- 6 · best druggability 0.82
Structure
x-ray diffraction · 4 distinct chains · 0% helix, 64% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, G | Agglutinin alpha chain | protein | 133 | 0% helix, 67% strand | P18670 |
| B, D, H | Agglutinin beta-3 chain | protein | 16 | 0% helix, 44% strand | P18673 |
| C, E | Agglutinin alpha chain | protein | 133 | 0% helix, 67% strand | P18670 |
| F | Agglutinin beta-3 chain | protein | 18 | 0% helix, 39% strand | P18673 |
Ligands and binding sites
- MMA · methyl alpha-D-mannopyranoside · sugar · 4 copies · chains A, C, E, G
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 | 567 | 0.82 | 0.88 | 76 | empty |
| 2 | 177 | 0.47 | 0.76 | 30 | empty |
| 3 | 116 | 0.38 | 0.74 | 25 | empty |
| 4 | 54 | 0.32 | 0.77 | 14 | empty |
| 5 | 78 | 0.31 | 0.74 | 22 | empty |
Interfaces
22 interfaces between chains.
- E–F · 543 Ų buried · 7 hydrogen bonds · protein-protein
- G–H · 542 Ų buried · 7 hydrogen bonds · protein-protein
- A–B · 539 Ų buried · 8 hydrogen bonds · protein-protein
- C–D · 532 Ų buried · 7 hydrogen bonds · protein-protein
- F–G · 477 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 1WS5 · Crystal structure of Jacalin-Me-alpha-Mannose complex: Promiscuity vs Specificity · the same entry in another collection · chain H against H, TM-score 1.00
- P18670 · AlphaFold monomer V2.0 prediction for agglutinin alpha chain (P18670) · a predicted model of the same protein · chain C 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 B against A, TM-score 0.30
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 1WS5 · PDBe 1WS5 · UniProt P18670 · UniProt P18673
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