MolNFT v1 · #98344 · protein
Parp complexed with BENZO[1,4]OXAZIN-3-one inhibitor
4L6S · Poly [ADP-ribose] polymerase 1: “Parp complexed with BENZO[1,4]OXAZIN-3-one inhibitor”. X-ray diffraction, 1 ligand (1WQ), 7 pockets (best druggability 0.80). MolNFT v1 #98344 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 4L6S
- Type
- protein
- Length
- 703 residues
- Chains
- 2
- 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
- 1WQ
- Pockets
- 7 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Poly [ADP-ribose] polymerase 1 (EC 2.4.2.30) | protein | 351 | 40% helix, 25% strand | P09874 |
| B | Poly [ADP-ribose] polymerase 1 (EC 2.4.2.30) | protein | 352 | 39% helix, 23% strand | P09874 |
Ligands and binding sites
- 1WQ · (2S)-6-{[4-(4-chlorophenyl)-3,6-dihydropyridin-1(2H)-yl]methyl}-2-methyl-2H-1,4-benzoxazin-3(4H)-one · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 364 | 0.80 | 0.90 | 43 | 1WQ |
| 2 | 320 | 0.79 | 0.90 | 36 | 1WQ |
| 3 | 292 | 0.69 | 0.84 | 37 | empty |
| 4 | 103 | 0.49 | 0.81 | 26 | empty |
| 5 | 65 | 0.48 | 0.85 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 854 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 4L6S · PARP complexed with benzo[1,4]oxazin-3-one inhibitor · 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 4L6S · PDBe 4L6S · UniProt P09874
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