MolNFT v1 · #67092 · protein
Crystal structure of a chemically synthesized [D25N]HIV-1 protease molecule complexed with mvt-101 reduced isostere inhibitor
3IA9: “Crystal structure of a chemically synthesized [D25N]HIV-1 protease molecule complexed with mvt-101 reduced…”. X-ray diffraction, 2 ligands (2NC, SO4), 1 pocket (best druggability 0.69). MolNFT v1 #67092 on GenesisL1: 3D structure…
- PDB
- 3IA9
- Type
- protein
- Length
- 198 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- [D25N]HIV-1 protease
- EC
- 3.4.23.16
- Ligands
- 2NC, SO4
- Pockets
- 1 · best druggability 0.69
Structure
x-ray diffraction · 1 distinct chain · 4% helix, 54% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | [D25N]HIV-1 protease (EC 3.4.23.16) | protein | 99 | 4% helix, 54% strand | — |
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 A, B
- SO4 · Sulfate ion · ion · 2 copies · chains A
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 | 325 | 0.69 | 0.83 | 34 | 2NC |
Interfaces
1 interface between chains.
- A–B · 1820 Ų buried · 33 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 10 modified (nonstandard, alkylation).
Compared structures
- 3IA9 · Crystal structure of a chemically synthesized [D25N]HIV-1 protease molecule complexed… · 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 3IA9 · PDBe 3IA9
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