MolNFT v1 · #168364 · protein
Human PARP14 (ARTD8), catalytic fragment in complex with compound 3
6WE3 · Protein mono-ADP-ribosyltransferase PARP14: “Human PARP14 (ARTD8), catalytic fragment in complex with compound 3”. X-ray diffraction, 2 ligands (TZ7, SO4), 4 pockets (best druggability 0.69). MolNFT v1 #168364 on GenesisL1: 3D…
- PDB
- 6WE3
- Type
- protein
- Length
- 361 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protein mono-ADP-ribosyltransferase PARP14
- EC
- 2.4.2.-
- UniProt
- Q460N5
- Ligands
- TZ7, SO4
- Pockets
- 4 · best druggability 0.69
Structure
x-ray diffraction · 2 distinct chains · 28% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Protein mono-ADP-ribosyltransferase PARP14 (EC 2.4.2.-) | protein | 180 | 27% helix, 31% strand | Q460N5 |
| B | Protein mono-ADP-ribosyltransferase PARP14 (EC 2.4.2.-) | protein | 181 | 28% helix, 30% strand | Q460N5 |
Ligands and binding sites
- TZ7 · 2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}-8-methylquinazolin-4(3H)-one · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 3 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 10 copies · chains A, B
- GOL · Glycerol · additive · 4 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains A, B
- PGE · Triethylene glycol · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 254 | 0.69 | 0.85 | 51 | EDO, PGE |
| 2 | 128 | 0.53 | 0.81 | 22 | TZ7 |
| 3 | 123 | 0.52 | 0.81 | 21 | TZ7 |
| 4 | 101 | 0.41 | 0.77 | 20 | EDO, SO4 |
Interfaces
1 interface between chains.
- A–B · 887 Ų buried · 16 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 6WE3 · Human PARP14 (ARTD8), catalytic fragment in complex with compound 3 · 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 Q460N5
- Elsewhere: RCSB PDB 6WE3 · PDBe 6WE3 · UniProt Q460N5
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