MolNFT v1 · #87896 · protein
Interrogating HIV integrase for compounds that bind- a sampl challenge
4CER: “Interrogating HIV integrase for compounds that bind- a sampl challenge”. X-ray diffraction, 3 ligands (VL4, SO4, CL), 8 pockets (best druggability 0.66). MolNFT v1 #87896 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4CER
- Type
- protein
- Length
- 298 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Integrase
- EC
- 2.7.7.7
- UniProt
- Q76353
- Ligands
- VL4, SO4, CL
- Pockets
- 8 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 54% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Integrase (EC 2.7.7.7) | protein | 149 | 54% helix, 21% strand | Q76353 |
Ligands and binding sites
- VL4 · (2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 8 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 229 | 0.66 | 0.83 | 28 | SO4 |
| 2 | 88 | 0.47 | 0.82 | 20 | CL |
| 3 | 120 | 0.47 | 0.79 | 25 | CL |
| 4 | 179 | 0.45 | 0.74 | 34 | empty |
| 5 | 102 | 0.44 | 0.78 | 16 | VL4 |
Interfaces
1 interface between chains.
- A–B · 1482 Ų buried · 19 hydrogen bonds · protein-protein
Compared structures
- 4CER · Interrogating HIV integrase for compounds that bind- a SAMPL challenge · 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 4CER · PDBe 4CER · UniProt Q76353
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