MolNFT v1 · #50264 · protein
Parp complexed with A861695
2RD6 · Poly [ADP-ribose] polymerase 1: “Parp complexed with A861695”. X-ray diffraction, 1 ligand (78P), 3 pockets (best druggability 0.77). MolNFT v1 #50264 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2RD6
- 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
- 78P
- Pockets
- 3 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 35% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Poly [ADP-ribose] polymerase 1 (EC 2.4.2.30) | protein | 350 | 35% helix, 22% strand | P09874 |
Ligands and binding sites
- 78P · (2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 466 | 0.77 | 0.85 | 38 | 78P |
| 2 | 119 | 0.50 | 0.81 | 16 | empty |
| 3 | 56 | 0.39 | 0.80 | 16 | empty |
Compared structures
- 2RD6 · PARP complexed with A861695 · 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 2RD6 · PDBe 2RD6 · UniProt P09874
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