MolNFT v1 · #180747 · protein
Human PARP14 (ARTD8), catalytic fragment in complex with RBN012042
7L9Y · Protein mono-ADP-ribosyltransferase PARP14: “Human PARP14 (ARTD8), catalytic fragment in complex with RBN012042”. X-ray diffraction, 2 ligands (XRM, CL), 5 pockets (best druggability 0.74). MolNFT v1 #180747 on GenesisL1: 3D…
- PDB
- 7L9Y
- Type
- protein
- Length
- 749 residues
- Chains
- 4
- 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
- XRM, CL
- Pockets
- 5 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 26% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Protein mono-ADP-ribosyltransferase PARP14 (EC 2.4.2.-) | protein | 187 | 27% helix, 34% strand | Q460N5 |
| D | Protein mono-ADP-ribosyltransferase PARP14 (EC 2.4.2.-) | protein | 188 | 25% helix, 34% strand | Q460N5 |
Ligands and binding sites
- XRM · 7-(cyclopentylamino)-5-fluoro-2-{[(piperidin-4-yl) sulfanyl]methyl}quinazolin-4(3H)-one · ligand · 4 copies · chains A, B, C, D
- CL · Chloride ion · ion · 5 copies · chains A, B, C, D
- EDO · 1,2-ethanediol · additive · 4 copies · chains A, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 562 | 0.74 | 0.82 | 64 | XRM |
| 2 | 559 | 0.74 | 0.82 | 73 | XRM |
| 3 | 186 | 0.61 | 0.83 | 29 | XRM |
| 4 | 109 | 0.60 | 0.87 | 19 | empty |
| 5 | 59 | 0.32 | 0.76 | 11 | empty |
Interfaces
5 interfaces between chains.
- A–D · 881 Ų buried · 11 hydrogen bonds · protein-protein
- B–C · 800 Ų buried · 13 hydrogen bonds · protein-protein
- A–B · 214 Ų buried · 2 hydrogen bonds · protein-protein
- C–D · 162 Ų buried · 3 hydrogen bonds · protein-protein
- B–D · 31 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 7L9Y · Human PARP14 (ARTD8), catalytic fragment in complex with RBN012042 · the same entry in another collection · chain C against C, 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 7L9Y · PDBe 7L9Y · UniProt Q460N5
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