MolNFT v1 · #85051 · protein
Structure of unliganded human parg catalytic domain
4A0D · POLY(ADP-ribose) glycohydrolase: “Structure of unliganded human parg catalytic domain”. X-ray diffraction, 2 ligands (DTV, SO4), 6 pockets (best druggability 0.67). MolNFT v1 #85051 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4A0D
- Type
- protein
- Length
- 507 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- POLY(ADP-ribose) glycohydrolase
- EC
- 3.2.1.143
- UniProt
- Q86W56
- Ligands
- DTV, SO4
- Pockets
- 6 · best druggability 0.67
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | POLY(ADP-ribose) glycohydrolase (EC 3.2.1.143) | protein | 507 | 40% helix, 15% strand | Q86W56 |
Ligands and binding sites
- DTV · (2S,3S)-1,4-dimercaptobutane-2,3-diol · ligand · 2 copies · chains A
- SO4 · Sulfate ion · ion · 4 copies · chains A
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 459 | 0.67 | 0.79 | 44 | empty |
| 2 | 199 | 0.57 | 0.80 | 33 | empty |
| 3 | 97 | 0.43 | 0.78 | 13 | GOL |
| 4 | 85 | 0.35 | 0.75 | 26 | empty |
| 5 | 78 | 0.33 | 0.75 | 25 | empty |
Modifications
Observed in the structure: 2 covalent (covalent ligand).
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 Q86W56
- Elsewhere: RCSB PDB 4A0D · PDBe 4A0D · UniProt Q86W56
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