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Structural implications of drug resistant mutants of HIV-1 protease: high resolution crystal structures of the mutant PROTEASE/SUBSTRATE analog complexes
Analyse Structural implications of drug resistant mutants of HIV-1 protease: high… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1FEJ
- Type
- protein
- Length
- 198 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protease retropepsin
- EC
- 3.4.23.16
- UniProt
- P04587
- Ligands
- 2NC
- Pockets
- 1 · best druggability 0.69
Structure
x-ray diffraction · 1 distinct chain · 4% helix, 56% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| C, D | Protease retropepsin (EC 3.4.23.16) | protein | 99 | 4% helix, 56% strand | P04587 |
Ligands and binding sites
- 2NC · N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide · ligand · chains C, D
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 | 318 | 0.69 | 0.83 | 35 | 2NC |
Interfaces
1 interface between chains.
- C–D · 1856 Ų buried · 39 hydrogen bonds · protein-protein
Compared structures
- 1FEJ · Structural implications of drug resistant mutants of HIV-1 protease: high resolution… · the same entry in another collection · chain D against D, 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 P04587
- Elsewhere: RCSB PDB 1FEJ · PDBe 1FEJ · UniProt P04587
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