Research workbench
PARP15 catalytic domain in complex with tiq-a
Analyse PARP15 catalytic domain in complex with tiq-a in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7OQQ
- Type
- protein
- Length
- 394 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protein mono-ADP-ribosyltransferase PARP15
- EC
- 2.4.2.-
- UniProt
- Q460N3
- Ligands
- G18
- Pockets
- 4 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 24% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Protein mono-ADP-ribosyltransferase PARP15 (EC 2.4.2.-) | protein | 196 | 23% helix, 33% strand | Q460N3 |
| B | Protein mono-ADP-ribosyltransferase PARP15 (EC 2.4.2.-) | protein | 198 | 25% helix, 29% strand | Q460N3 |
Ligands and binding sites
- G18 · 4H-thieno[2,3-c]isoquinolin-5-one · ligand · chains A
- DMS · Dimethyl sulfoxide · additive · 2 copies · 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 | 573 | 0.84 | 0.89 | 65 | empty |
| 2 | 357 | 0.68 | 0.82 | 46 | DMS, G18 |
| 3 | 200 | 0.60 | 0.81 | 36 | DMS |
| 4 | 84 | 0.36 | 0.76 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 1090 Ų buried · 19 hydrogen bonds · protein-protein
Compared structures
- 7OQQ · PARP15 catalytic domain in complex with TIQ-A · 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 Q460N3
- Elsewhere: RCSB PDB 7OQQ · PDBe 7OQQ · UniProt Q460N3
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