Research workbench
The catalytic fragment of POLY(ADP-ribose) polymerase complexed with isoindolinone inhibitor
Analyse The catalytic fragment of POLY(ADP-ribose) polymerase complexed with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6I8M
- Type
- protein
- Length
- 348 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
- P26446
- Ligands
- H7W
- Pockets
- 4 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Poly [ADP-ribose] polymerase 1 (EC 2.4.2.30) | protein | 348 | 38% helix, 22% strand | P26446 |
Ligands and binding sites
- H7W · (1~{S})-2-(1-cyclohexylpiperidin-4-yl)-1-methyl-3-oxidanylidene-1~{H}-isoindole-4-carboxamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 620 | 0.76 | 0.82 | 50 | H7W |
| 2 | 53 | 0.43 | 0.83 | 15 | empty |
| 3 | 56 | 0.36 | 0.79 | 17 | empty |
| 4 | 75 | 0.32 | 0.74 | 17 | empty |
Compared structures
- 6I8M · The catalytic fragment of POLY(ADP-ribose) polymerase complexed with isoindolinone… · the same entry in another collection · chain A against A, TM-score 1.00
- P26446 · AlphaFold monomer V2.0 prediction for poly [ADP-ribose] polymerase 1 (P26446) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 P26446
- Elsewhere: RCSB PDB 6I8M · PDBe 6I8M · UniProt P26446
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