MolNFT v1 · #62629 · protein
Crystal structure of inhibitor saquinavir (sqv) complexed with the multidrug HIV-1 protease variant L63P/V82T/I84V
3EL4: “Crystal structure of inhibitor saquinavir (sqv) complexed with the multidrug HIV-1 protease variant…”. X-ray diffraction, 1 ligand (ROC), 1 pocket (best druggability 0.72). MolNFT v1 #62629 on GenesisL1: 3D structure, binding sites…
- PDB
- 3EL4
- Type
- protein
- Length
- 198 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protease
- EC
- 3.4.23.16
- UniProt
- P03369
- Ligands
- ROC
- Pockets
- 1 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 7% helix, 53% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Protease (EC 3.4.23.16) | protein | 99 | 7% helix, 53% strand | P03369 |
Ligands and binding sites
- ROC · (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide · ligand · chains A, B
- ACT · Acetate ion · additive · 2 copies · chains 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 | 411 | 0.72 | 0.82 | 35 | ROC |
Interfaces
1 interface between chains.
- A–B · 1830 Ų buried · 37 hydrogen bonds · protein-protein
Compared structures
- 3EL4 · Crystal structure of inhibitor saquinavir (SQV) complexed with the multidrug HIV-1… · 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 P03369
- Elsewhere: RCSB PDB 3EL4 · PDBe 3EL4 · UniProt P03369
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