MolNFT v1 · #98172 · protein
Crystallographic study of multi-drug resistant HIV-1 protease lopinavir complex: mechanism of drug recognition and resistance
4L1A · MDR769 HIV-1 protease: “Crystallographic study of multi-drug resistant HIV-1 protease lopinavir complex: mechanism of drug…”. X-ray diffraction, 1 ligand (AB1), 1 pocket (best druggability 0.62). MolNFT v1 #98172 on GenesisL1: 3D…
- PDB
- 4L1A
- Type
- protein
- Length
- 198 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- MDR769 HIV-1 protease
- UniProt
- Q000H7
- Ligands
- AB1
- Pockets
- 1 · best druggability 0.62
Structure
x-ray diffraction · 2 distinct chains · 6% helix, 54% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | MDR769 HIV-1 protease | protein | 99 | 6% helix, 54% strand | Q000H7 |
| B | MDR769 HIV-1 protease | protein | 99 | 6% helix, 54% strand | Q000H7 |
Ligands and binding sites
- AB1 · N-{1-benzyl-4-[2-(2,6-dimethyl-phenoxy)-acetylamino]-3-hydroxy-5-phenyl-pentyl}-3-methyl-2-(2-oxo-tetrahydro-pyrimidin-1-yl)-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 | 591 | 0.62 | 0.74 | 41 | AB1 |
Interfaces
1 interface between chains.
- A–B · 1476 Ų buried · 44 hydrogen bonds · protein-protein
Compared structures
- 4L1A · Crystallographic study of multi-drug resistant HIV-1 protease Lopinavir complex… · the same entry in another collection · chain B against B, 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 Q000H7
- Elsewhere: RCSB PDB 4L1A · PDBe 4L1A · UniProt Q000H7
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.