Research workbench
Human PARP14 (ARTD8), catalytic fragment in complex with compound 2
Analyse Human PARP14 (ARTD8), catalytic fragment in complex with compound 2 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6WE4
- Type
- protein
- Length
- 369 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
- FDR, TYG
- Pockets
- 1 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 24% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Protein mono-ADP-ribosyltransferase PARP14 (EC 2.4.2.-) | protein | 186 | 24% helix, 31% strand | Q460N5 |
| B | Protein mono-ADP-ribosyltransferase PARP14 (EC 2.4.2.-) | protein | 183 | 23% helix, 31% strand | Q460N5 |
Ligands and binding sites
- FDR · 2-methyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2, 3-d]pyrimidin-4-one · ligand · chains A
- TYG · 8-methyl-2-{[(pyridin-4-yl)sulfanyl]methyl}quinazolin-4(3H)-one · ligand · chains B
- EDO · 1,2-ethanediol · additive · 10 copies · chains A, B
- GOL · Glycerol · additive · 2 copies · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 562 | 0.73 | 0.81 | 89 | FDR, EDO, TYG, GOL |
Interfaces
1 interface between chains.
- A–B · 708 Ų buried · 15 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 6WE4 · Human PARP14 (ARTD8), catalytic fragment in complex with compound 2 · 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 6WE4 · PDBe 6WE4 · UniProt Q460N5
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