MolNFT v1 · #88049 · protein
Interrogating HIV integrase for compounds that bind- a sampl challenge
4CJ4: “Interrogating HIV integrase for compounds that bind- a sampl challenge”. X-ray diffraction, 3 ligands (S3G, SO4, CL), 7 pockets (best druggability 0.64). MolNFT v1 #88049 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4CJ4
- Type
- protein
- Length
- 296 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- HIV integrase
- EC
- 2.7.7.7
- UniProt
- Q76353
- Ligands
- S3G, SO4, CL
- Pockets
- 7 · best druggability 0.64
Structure
x-ray diffraction · 1 distinct chain · 53% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | HIV integrase (EC 2.7.7.7) | protein | 148 | 53% helix, 20% strand | Q76353 |
Ligands and binding sites
- S3G · 5-[(2S)-4-methyl-2-[(pyridin-4-ylcarbonylamino)methyl]pentyl]-1,3-benzodioxole-4-carboxylic acid · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 6 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
- ACT · Acetate ion · additive · 4 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 | 247 | 0.64 | 0.82 | 28 | ACT |
| 2 | 100 | 0.50 | 0.81 | 25 | CL |
| 3 | 82 | 0.48 | 0.83 | 18 | CL |
| 4 | 94 | 0.42 | 0.78 | 17 | S3G |
| 5 | 148 | 0.41 | 0.74 | 28 | empty |
Interfaces
1 interface between chains.
- A–B · 1520 Ų buried · 18 hydrogen bonds · protein-protein
Compared structures
- 4CJ4 · 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 4CJ4 · PDBe 4CJ4 · UniProt Q76353
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