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Influence of stereochemistry on activity and binding modes for C2 symmetry-based diol inhibitors of HIV-1 protease
Analyse Influence of stereochemistry on activity and binding modes for C2… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1HVI
- Type
- protein
- Length
- 198 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- HIV-1 protease
- UniProt
- P03368
- Ligands
- A77
- Pockets
- 1 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 4% helix, 56% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | HIV-1 protease | protein | 99 | 4% helix, 56% strand | P03368 |
Ligands and binding sites
- A77 · N-{1-benzyl-(2R,3S)-2,3-dihydroxy-4-[3-methyl-2-(3-methyl-3-pyridin-2-ylmethyl-ureido)-butyrylamino]-5-phenyl-pentyl}-3-methyl-2-(3-methyl-3-pyridin-2-ylmethyl-ureido)-butyramide · 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 | 446 | 0.70 | 0.81 | 42 | A77 |
Interfaces
1 interface between chains.
- A–B · 1810 Ų buried · 39 hydrogen bonds · protein-protein
Compared structures
- 1HVI · Influence of stereochemistry on activity and binding modes for C2 symmetry-based diol… · 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 P03368
- Elsewhere: RCSB PDB 1HVI · PDBe 1HVI · UniProt P03368
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