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Comparative analysis of the X-ray structures of HIV-1 and HIV-2 proteases in complex with cgp 53820, a novel pseudosymmetric inhibitor
Analyse Comparative analysis of the X-ray structures of HIV-1 and HIV-2 proteases in… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1HII
- Type
- protein
- Length
- 198 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- HIV-2 protease
- EC
- 3.4.23.-
- UniProt
- P04584
- Ligands
- C20, SO4
- Pockets
- 1 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 7% helix, 53% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | HIV-2 protease (EC 3.4.23.-) | protein | 99 | 7% helix, 53% strand | P04584 |
Ligands and binding sites
- C20 · Acetyl-nh-val-cyclohexyl-ch2[nch2choh]ch2-benzyl-val-nh-acetyl · ligand · chains A, B
- SO4 · Sulfate ion · ion · 2 copies · 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 | 383 | 0.73 | 0.84 | 36 | C20 |
Interfaces
1 interface between chains.
- A–B · 1766 Ų buried · 35 hydrogen bonds · protein-protein
Compared structures
- 1HII · Comparative analysis of the X-ray structures of HIV-1 and HIV-2 proteases in complex with… · 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 P04584
- Elsewhere: RCSB PDB 1HII · PDBe 1HII · UniProt P04584
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