Research workbench
Human PARP14 (ARTD8), catalytic fragment in complex with inhibitor ITK1
Analyse Human PARP14 (ARTD8), catalytic fragment in complex with inhibitor ITK1 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6FYM
- Type
- protein
- Length
- 750 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Poly [ADP-ribose] polymerase 14
- EC
- 2.4.2.30
- UniProt
- Q460N5
- Ligands
- EBB, NO3
- Pockets
- 10 · best druggability 0.89
Structure
x-ray diffraction · 2 distinct chains · 23% helix, 33% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, D | Poly [ADP-ribose] polymerase 14 (EC 2.4.2.30) | protein | 189 | 23% helix, 33% strand | Q460N5 |
| C | Poly [ADP-ribose] polymerase 14 (EC 2.4.2.30) | protein | 183 | 23% helix, 32% strand | Q460N5 |
Ligands and binding sites
- EBB · 7,8-dimethyl-2-(pyrimidin-2-ylsulfanylmethyl)-3~{H}-quinazolin-4-one · ligand · 4 copies · chains A, D, B, C
- NO3 · Nitrate ion · ion · 2 copies · chains B, C, A, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1162 | 0.89 | 0.90 | 142 | EBB, NO3 |
| 2 | 70 | 0.45 | 0.82 | 23 | empty |
| 3 | 191 | 0.45 | 0.74 | 37 | empty |
| 4 | 50 | 0.41 | 0.83 | 15 | empty |
| 5 | 94 | 0.40 | 0.77 | 15 | empty |
Interfaces
6 interfaces between chains.
- A–B · 912 Ų buried · 15 hydrogen bonds · protein-protein
- C–D · 906 Ų buried · 18 hydrogen bonds · protein-protein
- B–C · 563 Ų buried · 8 hydrogen bonds · protein-protein
- A–D · 548 Ų buried · 8 hydrogen bonds · protein-protein
- B–D · 146 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 6FYM · Human PARP14 (ARTD8), catalytic fragment in complex with inhibitor ITK1 · 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 6FYM · PDBe 6FYM · UniProt Q460N5
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