MolNFT v1 · #93161 · protein
Alphavirus P23PRO-zbd
4GUA · Non-structural polyprotein: “Alphavirus P23PRO-zbd”. X-ray diffraction, 2 ligands (ZN, SO4), 20 pockets (best druggability 0.86). MolNFT v1 #93161 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4GUA
- Type
- protein
- Length
- 1,986 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Non-structural polyprotein
- EC
- 2.1.1.-, 2.7.7.-, 3.1.3.33, 3.4.22.-, 3.6.1.15, 3.6.4.13, 2.7.7.48
- UniProt
- P03317
- Ligands
- ZN, SO4
- Pockets
- 20 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 31% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Non-structural polyprotein (EC 2.1.1.-, 2.7.7.-, 3.1.3.33, 3.4.22.-, 3.6.1.15, 3.6.4.13, 2.7.7.48) | protein | 662 | 31% helix, 17% strand | P03317 |
Ligands and binding sites
- ZN · Zinc ion · metal · 3 copies · chains A, B, C
- SO4 · Sulfate ion · ion · 38 copies · chains A, B, C
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 8 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1152 | 0.86 | 0.87 | 116 | MES |
| 2 | 837 | 0.85 | 0.87 | 94 | SO4 |
| 3 | 858 | 0.79 | 0.82 | 71 | SO4, MES |
| 4 | 134 | 0.78 | 0.96 | 38 | empty |
| 5 | 143 | 0.78 | 0.95 | 33 | empty |
Interfaces
3 interfaces between chains.
- B–C · 1027 Ų buried · 14 hydrogen bonds · protein-protein
- A–C · 633 Ų buried · 6 hydrogen bonds · protein-protein
- A–B · 38 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4GUA · Alphavirus P23pro-zbd · 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 P03317
- Elsewhere: RCSB PDB 4GUA · PDBe 4GUA · UniProt P03317
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