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Synthesis and activity of N-axyl azacyclic urea HIV-1 protease inhibitors with high potency against multiple drug resistant viral strains.
Analyse Synthesis and activity of N-axyl azacyclic urea HIV-1 protease inhibitors with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2A4F
- 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
- Q9Q2G8
- Ligands
- AAU
- Pockets
- 1 · best druggability 0.73
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 | Q9Q2G8 |
Ligands and binding sites
- AAU · (5R,6R)-5-benzyl-6-hydroxy-2,4-bis(4-hydroxy-3-methoxybenzyl)-1-[3-(4-hydroxyphenyl)propanoyl]-1,2,4-triazepan-3-one · ligand · chains A, 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 | 384 | 0.73 | 0.84 | 37 | AAU |
Interfaces
1 interface between chains.
- A–B · 1841 Ų buried · 39 hydrogen bonds · protein-protein
Compared structures
- 2A4F · Synthesis and Activity of N-Axyl Azacyclic Urea HIV-1 Protease Inhibitors with High… · 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 Q9Q2G8
- Elsewhere: RCSB PDB 2A4F · PDBe 2A4F · UniProt Q9Q2G8
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