MolNFT v1 · #72661 · protein
Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design
3NF7: “Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and…”. X-ray diffraction, 2 ligands (CIW, SO4), 7 pockets (best druggability 0.65). MolNFT v1 #72661 on GenesisL1: 3D structure…
- PDB
- 3NF7
- Type
- protein
- Length
- 298 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Integrase
- UniProt
- Q76353
- Ligands
- CIW, SO4
- Pockets
- 7 · best druggability 0.65
Structure
x-ray diffraction · 1 distinct chain · 53% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Integrase | protein | 149 | 53% helix, 21% strand | Q76353 |
Ligands and binding sites
- CIW · 5-[(5-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 10 copies · chains A, B
- ACY · Acetic acid · additive · 7 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 217 | 0.65 | 0.83 | 28 | SO4, ACY |
| 2 | 102 | 0.49 | 0.81 | 25 | ACY |
| 3 | 107 | 0.49 | 0.81 | 23 | ACY |
| 4 | 174 | 0.45 | 0.75 | 31 | CIW |
| 5 | 103 | 0.43 | 0.77 | 15 | SO4, ACY, EDO |
Interfaces
1 interface between chains.
- A–B · 1523 Ų buried · 18 hydrogen bonds · protein-protein
Compared structures
- 3NF7 · Structural basis for a new mechanism of inhibition of HIV integrase identified by… · 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 Q76353
- Elsewhere: RCSB PDB 3NF7 · PDBe 3NF7 · UniProt Q76353
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