MolNFT v1 · #151775 · protein
Human PARP16 (ARTD15) in complex with eb-47
6HXR · Mono [ADP-ribose] polymerase PARP16: “Human PARP16 (ARTD15) in complex with eb-47”. X-ray diffraction, 1 ligand (UHB), 10 pockets (best druggability 0.77). MolNFT v1 #151775 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 6HXR
- Type
- protein
- Length
- 706 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mono [ADP-ribose] polymerase PARP16
- EC
- 2.4.2.30
- UniProt
- Q8N5Y8
- Ligands
- UHB
- Pockets
- 10 · best druggability 0.77
Structure
x-ray diffraction · 3 distinct chains · 40% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mono [ADP-ribose] polymerase PARP16 (EC 2.4.2.30) | protein | 240 | 39% helix, 22% strand | Q8N5Y8 |
| B | Mono [ADP-ribose] polymerase PARP16 (EC 2.4.2.30) | protein | 238 | 39% helix, 22% strand | Q8N5Y8 |
| C | Mono [ADP-ribose] polymerase PARP16 (EC 2.4.2.30) | protein | 228 | 41% helix, 22% strand | Q8N5Y8 |
Ligands and binding sites
- UHB · 2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1019 | 0.77 | 0.79 | 98 | empty |
| 2 | 367 | 0.62 | 0.78 | 29 | UHB |
| 3 | 170 | 0.52 | 0.78 | 20 | empty |
| 4 | 183 | 0.51 | 0.77 | 32 | UHB |
| 5 | 144 | 0.50 | 0.79 | 20 | empty |
Interfaces
2 interfaces between chains.
- A–B · 784 Ų buried · 3 hydrogen bonds · protein-protein
- A–C · 624 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
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 Q8N5Y8
- Elsewhere: RCSB PDB 6HXR · PDBe 6HXR · UniProt Q8N5Y8
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