MolNFT v1 · #89857 · protein
Crystal structure of HIV-1 integrase with a non-catayltic site inhibitor
4E1N: “Crystal structure of HIV-1 integrase with a non-catayltic site inhibitor”. X-ray diffraction, 1 ligand (TQX), 1 pocket (best druggability 0.38). MolNFT v1 #89857 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4E1N
- Type
- protein
- Length
- 146 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- HIV-1 integrase
- UniProt
- P12497
- Ligands
- TQX
- Pockets
- 1 · best druggability 0.38
Structure
x-ray diffraction · 1 distinct chain · 49% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | HIV-1 integrase | protein | 146 | 49% helix, 20% strand | P12497 |
Ligands and binding sites
- TQX · (2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid · ligand · 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, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 64 | 0.38 | 0.79 | 17 | empty |
Modifications
Observed in the structure: 2 modified (nonstandard).
Compared structures
- 4E1N · Crystal Structure of HIV-1 Integrase with a non-catayltic site inhibitor · 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 P12497
- Elsewhere: RCSB PDB 4E1N · PDBe 4E1N · UniProt P12497
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