MolNFT v1 · #36514 · protein
HIV-1 protease mutant L90M complexed with inhibitor TMC114
2F81 · Pol polyprotein: “HIV-1 protease mutant L90M complexed with inhibitor TMC114”. X-ray diffraction, 3 ligands (017, NA, CL), 1 pocket (best druggability 0.69). MolNFT v1 #36514 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 2F81
- 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
- P04587
- Ligands
- 017, NA, CL
- Pockets
- 1 · best druggability 0.69
Structure
x-ray diffraction · 1 distinct chain · 7% helix, 55% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Pol polyprotein (EC 3.4.23.16) | protein | 99 | 7% helix, 55% strand | P04587 |
Ligands and binding sites
- 017 · (3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl(1s,2r)-3-[[(4-aminophenyl)sulfonyl](isobutyl)amino]-1-benzyl-2-hydroxypropylcarbamate · ligand · chains A, B
- NA · Sodium ion · metal · chains A
- CL · Chloride ion · ion · 2 copies · chains A, B
- GOL · Glycerol · additive · 2 copies · 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 | 400 | 0.69 | 0.81 | 36 | 017 |
Interfaces
1 interface between chains.
- A–B · 1864 Ų buried · 35 hydrogen bonds · protein-protein
Compared structures
- 2F81 · HIV-1 Protease mutant L90M complexed with inhibitor TMC114 · 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 P04587
- Elsewhere: RCSB PDB 2F81 · PDBe 2F81 · UniProt P04587
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