MolNFT v1 · #92473 · protein
Crystal structure of the human hepatitis B virus T = 4 capsid, adyw strain, in complex with the phenylpropenamide assembly accelerator at-130
4G93 · Capsid protein: “Crystal structure of the human hepatitis B virus T = 4 capsid, adyw strain, in complex with the…”. X-ray diffraction, 1 ligand (0YP), 9 pockets (best druggability 0.81). MolNFT v1 #92473 on GenesisL1: 3D structure…
- PDB
- 4G93
- Type
- protein
- Length
- 563 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Capsid protein
- UniProt
- P03147
- Ligands
- 0YP
- Pockets
- 9 · best druggability 0.81
Structure
x-ray diffraction · 3 distinct chains · 48% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D | Capsid protein | protein | 142 | 47% helix, 0% strand | P03147 |
| B | Capsid protein | protein | 140 | 47% helix, 0% strand | P03147 |
| C | Capsid protein | protein | 139 | 49% helix, 0% strand | P03147 |
Ligands and binding sites
- 0YP · N-[(1E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-(piperidin-1-yl)prop-1-en-2-yl]-4-nitrobenzamide · ligand · 2 copies · chains B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 624 | 0.81 | 0.85 | 54 | empty |
| 2 | 499 | 0.80 | 0.86 | 54 | empty |
| 3 | 646 | 0.77 | 0.82 | 64 | 0YP |
| 4 | 197 | 0.67 | 0.85 | 30 | empty |
| 5 | 266 | 0.67 | 0.82 | 35 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1707 Ų buried · 7 hydrogen bonds · protein-protein
- C–D · 1696 Ų buried · 9 hydrogen bonds · protein-protein
- B–C · 523 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 4G93 · CRYSTAL STRUCTURE OF THE HUMAN HEPATITIS B VIRUS T = 4 CAPSID, ADYW STRAIN, in COMPLEX… · 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 P03147
- Elsewhere: RCSB PDB 4G93 · PDBe 4G93 · UniProt P03147
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