MolNFT v1 · #30520 · protein
High resolution structure of HIV-1 pr with ts-126
2A1E · Pol polyprotein: “High resolution structure of HIV-1 pr with ts-126”. X-ray diffraction, 3 ligands (IPF, NA, CL), 1 pocket (best druggability 0.73). MolNFT v1 #30520 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2A1E
- Type
- protein
- Length
- 198 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pol polyprotein
- EC
- 3.4.23.16
- UniProt
- P03367
- Ligands
- IPF, NA, CL
- Pockets
- 1 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 4% helix, 55% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Pol polyprotein (EC 3.4.23.16) | protein | 99 | 4% helix, 55% strand | P03367 |
Ligands and binding sites
- IPF · N-acetyltryptophyl-N~1~-{3-[1-(N-acetyltryptophylvalyl)pyrrolidin-2-yl]-1-benzyl-2,3-dihydroxypropyl}valinamide · ligand · chains A, B
- NA · Sodium ion · metal · chains B
- CL · Chloride ion · ion · chains B
- DMS · Dimethyl sulfoxide · additive · 5 copies · chains A, B
- ACT · Acetate ion · additive · 2 copies · chains A, B
- GOL · Glycerol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 394 | 0.73 | 0.84 | 39 | IPF |
Interfaces
1 interface between chains.
- A–B · 1834 Ų buried · 40 hydrogen bonds · protein-protein
Compared structures
- 2A1E · High resolution structure of HIV-1 PR with TS-126 · 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 P03367
- Elsewhere: RCSB PDB 2A1E · PDBe 2A1E · UniProt P03367
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