MolNFT v1 · #149449 · protein
Human PARP14 (ARTD8), catalytic fragment in complex with inhibitor MCD72
6G0W · Poly [ADP-ribose] polymerase 14: “Human PARP14 (ARTD8), catalytic fragment in complex with inhibitor MCD72”. X-ray diffraction, 1 ligand (EGW), 3 pockets (best druggability 0.65). MolNFT v1 #149449 on GenesisL1: 3D structure…
- PDB
- 6G0W
- Type
- protein
- Length
- 367 residues
- Chains
- 2
- 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
- EGW
- Pockets
- 3 · best druggability 0.65
Structure
x-ray diffraction · 2 distinct chains · 23% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Poly [ADP-ribose] polymerase 14 (EC 2.4.2.30) | protein | 185 | 23% helix, 31% strand | Q460N5 |
| B | Poly [ADP-ribose] polymerase 14 (EC 2.4.2.30) | protein | 182 | 24% helix, 31% strand | Q460N5 |
Ligands and binding sites
- EGW · 4-[3-[4-(4-fluorophenyl)piperidin-1-yl]carbonylphenoxy]benzamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 336 | 0.65 | 0.80 | 43 | EGW |
| 2 | 311 | 0.65 | 0.81 | 41 | EGW |
| 3 | 93 | 0.57 | 0.86 | 30 | empty |
Interfaces
1 interface between chains.
- A–B · 925 Ų buried · 16 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 6G0W · Human PARP14 (ARTD8), catalytic fragment in complex with inhibitor MCD72 · 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 6G0W · PDBe 6G0W · UniProt Q460N5
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