Research workbench
HIV-1 in core domain in complex with 4-(1H-pyrrol-1-YL)ANILINE
Analyse HIV-1 in core domain in complex with 4-(1H-pyrrol-1-YL)ANILINE in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3VQ7
- Type
- protein
- Length
- 286 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pol polyprotein
- UniProt
- Q72498
- Ligands
- SNU, GLC, FRU, CD, SO4
- Pockets
- 6 · best druggability 0.50
Structure
x-ray diffraction · 2 distinct chains · 48% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Pol polyprotein | protein | 145 | 47% helix, 24% strand | Q72498 |
| B | Pol polyprotein | protein | 141 | 50% helix, 22% strand | Q72498 |
Ligands and binding sites
- SNU · 4-(1H-pyrrol-1-yl)aniline · ligand · 2 copies · chains A, B
- GLC · alpha-D-glucopyranose · sugar · chains A, B
- FRU · beta-D-fructofuranose · sugar · chains A, B
- CD · Cadmium ion · metal · 4 copies · chains A, B
- SO4 · Sulfate ion · ion · 2 copies · chains A, B
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 | 164 | 0.50 | 0.78 | 18 | GLC, FRU |
| 2 | 99 | 0.47 | 0.80 | 24 | empty |
| 3 | 68 | 0.45 | 0.82 | 17 | SNU |
| 4 | 65 | 0.43 | 0.81 | 20 | empty |
| 5 | 104 | 0.42 | 0.77 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 1502 Ų buried · 25 hydrogen bonds · protein-protein
Compared structures
- 3VQ7 · HIV-1 IN core domain in complex with 4-(1H-pyrrol-1-yl)aniline · 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 Q72498
- Elsewhere: RCSB PDB 3VQ7 · PDBe 3VQ7 · UniProt Q72498
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