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Stereoselective synthesis, X-ray analysis, and biological evaluation of a new class of lactam based HIV-1 protease inhibitors
Analyse Stereoselective synthesis, X-ray analysis, and biological evaluation of a new… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4A6C
- Type
- protein
- Length
- 198 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pol protein
- EC
- 3.4.23.16
- UniProt
- Q8Q3H0
- Ligands
- QG9
- Pockets
- 1 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 7% helix, 56% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Pol protein (EC 3.4.23.16) | protein | 99 | 7% helix, 56% strand | Q8Q3H0 |
Ligands and binding sites
- QG9 · Methyl ((S)-1-(2-(3-((3S,4S)-3-benzyl-4-hydroxy-1-((1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-oxopyrrolidin-3-yl)propyl)-2-(4-(pyridin-4-yl)benzyl)hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl)carbamate · 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 | 471 | 0.72 | 0.81 | 40 | QG9 |
Interfaces
1 interface between chains.
- A–B · 1866 Ų buried · 40 hydrogen bonds · protein-protein
Compared structures
- 4A6C · Stereoselective Synthesis, X-ray Analysis, and Biological Evaluation of a New Class of… · 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 Q8Q3H0
- Elsewhere: RCSB PDB 4A6C · PDBe 4A6C · UniProt Q8Q3H0
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