MolNFT v1 · #139871 · protein
Novel orally efficacious inhibitors complexed with PARP1
5XST · Poly [ADP-ribose] polymerase 1: “Novel orally efficacious inhibitors complexed with PARP1”. X-ray diffraction, 2 ligands (8E6, SO4), 2 pockets (best druggability 0.79). MolNFT v1 #139871 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5XST
- Type
- protein
- Length
- 350 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Poly [ADP-ribose] polymerase 1
- EC
- 2.4.2.30
- UniProt
- P09874
- Ligands
- 8E6, SO4
- Pockets
- 2 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Poly [ADP-ribose] polymerase 1 (EC 2.4.2.30) | protein | 350 | 39% helix, 24% strand | P09874 |
Ligands and binding sites
- 8E6 · 6-fluoranyl-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide · ligand · chains A
- SO4 · Sulfate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 467 | 0.79 | 0.87 | 43 | 8E6 |
| 2 | 184 | 0.53 | 0.79 | 19 | SO4 |
Compared structures
- 5XST · novel orally efficacious inhibitors complexed with PARP1 · 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 P09874
- Elsewhere: RCSB PDB 5XST · PDBe 5XST · UniProt P09874
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