Research workbench
First-in-class small molecule inhibitors of the single-strand DNA cytosine deaminase APOBEC3G
Analyse First-in-class small molecule inhibitors of the single-strand DNA cytosine… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3V4K
- Type
- protein
- Length
- 372 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- DNA dc->du-editing enzyme apobec-3G
- EC
- 3.5.4.-
- UniProt
- Q9HC16
- Ligands
- ZN, MG, CL
- Pockets
- 5 · best druggability 0.57
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | DNA dc->du-editing enzyme apobec-3G (EC 3.5.4.-) | protein | 186 | 39% helix, 20% strand | Q9HC16 |
Ligands and binding sites
- ZN · Zinc ion · metal · 4 copies · chains A, B
- MG · Magnesium ion · metal · 2 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
5 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 365 | 0.57 | 0.75 | 59 | empty |
| 2 | 136 | 0.42 | 0.75 | 19 | CL |
| 3 | 125 | 0.42 | 0.76 | 21 | CL |
| 4 | 61 | 0.34 | 0.77 | 13 | empty |
| 5 | 55 | 0.30 | 0.76 | 12 | empty |
Interfaces
1 interface between chains.
- A–B · 245 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 3V4K · First-In-Class Small Molecule Inhibitors of the Single-strand DNA Cytosine Deaminase… · the same entry in another collection · chain A against A, TM-score 1.00
- Q9HC16 · AlphaFold monomer V2.0 prediction for DNA dc->du-editing enzyme apobec-3G (Q9HC16) · a predicted model of the same protein · chain A against A, TM-score 0.96
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 Q9HC16
- Elsewhere: RCSB PDB 3V4K · PDBe 3V4K · UniProt Q9HC16
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