MolNFT v1 · #11396 · protein
Potent HIV protease inhibitors containing a novel (HYDROXYETHYL)AMIDE isostere
1JLD · HIV-2 protease: “Potent HIV protease inhibitors containing a novel (HYDROXYETHYL)AMIDE isostere”. X-ray diffraction, 1 ligand (0PP), 1 pocket (best druggability 0.71). MolNFT v1 #11396 on GenesisL1: 3D structure, binding sites and…
- PDB
- 1JLD
- Type
- protein
- Length
- 198 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- HIV-2 protease
- EC
- 3.4.23.16
- Ligands
- 0PP
- Pockets
- 1 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 7% helix, 52% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | HIV-2 protease (EC 3.4.23.16) | protein | 99 | 7% helix, 52% strand | — |
Ligands and binding sites
- 0PP · (2S)-2-tert-butyl-N~4~-(1-ethylpropyl)-N~1~-[(2R,3S)-2-hydroxy-4-phenyl-3-{[N-(quinolin-2-ylcarbonyl)-L-threonyl]amino}butyl]butanediamide · 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 | 0.71 | 0.83 | 35 | 0PP |
Interfaces
1 interface between chains.
- A–B · 1743 Ų buried · 39 hydrogen bonds · protein-protein
Compared structures
- 1JLD · Potent hiv protease inhibitors containing a novel (hydroxyethyl)amide isostere · 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
- Elsewhere: RCSB PDB 1JLD · PDBe 1JLD
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