MolNFT v1 · #109381 · protein
Jc mad-1 polyomavirus VP1 in complex with GM1 oligosaccharide
4X14 · Major capsid protein VP1: “Jc mad-1 polyomavirus VP1 in complex with GM1 oligosaccharide”. X-ray diffraction, 5 ligands (GAL, NGA, SIA), 12 pockets (best druggability 0.60). MolNFT v1 #109381 on GenesisL1: 3D structure, binding…
- PDB
- 4X14
- Type
- protein
- Length
- 1,286 residues
- Chains
- 5
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Major capsid protein VP1
- UniProt
- P03089
- Ligands
- GAL, NGA, SIA, BGC, K
- Pockets
- 12 · best druggability 0.60
Structure
x-ray diffraction · 3 distinct chains · 8% helix, 42% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D | Major capsid protein VP1 | protein | 257 | 8% helix, 42% strand | P03089 |
| B, E | Major capsid protein VP1 | protein | 258 | 8% helix, 41% strand | P03089 |
| C | Major capsid protein VP1 | protein | 256 | 8% helix, 41% strand | P03089 |
Ligands and binding sites
- GAL · beta-D-galactopyranose · sugar · 6 copies · chains A, B, C, D
- NGA · 2-acetamido-2-deoxy-beta-D-galactopyranose · sugar · 3 copies · chains B, C, D
- SIA · N-acetyl-alpha-neuraminic acid · sugar · 3 copies · chains B, C, D, E
- BGC · beta-D-glucopyranose · sugar · 2 copies
- K · Potassium ion · metal · 5 copies · chains A, B, E, C, D
- EDO · 1,2-ethanediol · additive · 15 copies · chains A, B, C, D, E
- GOL · Glycerol · additive · 5 copies · chains A, E, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 352 | 0.60 | 0.77 | 52 | EDO |
| 2 | 170 | 0.52 | 0.79 | 36 | EDO |
| 3 | 218 | 0.50 | 0.76 | 28 | EDO |
| 4 | 291 | 0.50 | 0.74 | 35 | empty |
| 5 | 215 | 0.50 | 0.76 | 29 | EDO |
Interfaces
5 interfaces between chains.
- A–B · 2358 Ų buried · 47 hydrogen bonds · protein-protein
- C–D · 2346 Ų buried · 44 hydrogen bonds · protein-protein
- D–E · 2338 Ų buried · 42 hydrogen bonds · protein-protein
- A–E · 2334 Ų buried · 44 hydrogen bonds · protein-protein
- B–C · 2319 Ų buried · 41 hydrogen bonds · protein-protein
Compared structures
- 4X14 · JC Mad-1 polyomavirus VP1 in complex with GM1 oligosaccharide · the same entry in another collection · chain A against A, 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 P03089
- Elsewhere: RCSB PDB 4X14 · PDBe 4X14 · UniProt P03089
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