MolNFT v1 · #181429 · protein
Human PARP14 (ARTD8), catalytic fragment in complex with RBN011980
7LUN · Protein mono-ADP-ribosyltransferase PARP14: “Human PARP14 (ARTD8), catalytic fragment in complex with RBN011980”. X-ray diffraction, 2 ligands (YFG, CL), 19 pockets (best druggability 0.71). MolNFT v1 #181429 on GenesisL1: 3D…
- PDB
- 7LUN
- Type
- protein
- Length
- 1,488 residues
- Chains
- 8
- 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
- YFG, CL
- Pockets
- 19 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 27% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F, G, H | Protein mono-ADP-ribosyltransferase PARP14 (EC 2.4.2.-) | protein | 186 | 27% helix, 31% strand | Q460N5 |
Ligands and binding sites
- YFG · 7-(cyclopentylamino)-5-fluoro-2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}quinazolin-4(3H)-one · ligand · 8 copies · chains A, B, C, D, E, F, G, H
- CL · Chloride ion · ion · chains E, F
- GOL · Glycerol · additive · 2 copies · chains E, F, G, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
19 pockets found on a 1 Å grid, 14 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 941 | 0.71 | 0.75 | 84 | empty |
| 2 | 557 | 0.66 | 0.77 | 55 | empty |
| 3 | 215 | 0.60 | 0.81 | 28 | empty |
| 4 | 237 | 0.60 | 0.80 | 27 | CL, GOL |
| 5 | 150 | 0.59 | 0.83 | 20 | YFG |
Interfaces
11 interfaces between chains.
- A–B · 717 Ų buried · 10 hydrogen bonds · protein-protein
- C–F · 672 Ų buried · 12 hydrogen bonds · protein-protein
- A–C · 537 Ų buried · 2 hydrogen bonds · protein-protein
- G–H · 514 Ų buried · 7 hydrogen bonds · protein-protein
- B–D · 407 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 7LUN · Human PARP14 (ARTD8), catalytic fragment in complex with RBN011980 · 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 7LUN · PDBe 7LUN · UniProt Q460N5
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