MolNFT v1 · #158438 · protein
Crystal structure of human parp-1 art domain bound to inhibitor uktt- 15
6NTU · Poly [ADP-ribose] polymerase 1: “Crystal structure of human parp-1 art domain bound to inhibitor uktt- 15”. X-ray diffraction, 4 ligands (L1S, GLC, FRU), 1 pocket (best druggability 0.52). MolNFT v1 #158438 on GenesisL1: 3D…
- PDB
- 6NTU
- Type
- protein
- Length
- 241 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, 2.4.2.-
- UniProt
- P09874
- Ligands
- L1S, GLC, FRU, SO4
- Pockets
- 1 · best druggability 0.52
Structure
x-ray diffraction · 1 distinct chain · 26% helix, 35% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Poly [ADP-ribose] polymerase 1 (EC 2.4.2.30, 2.4.2.-) | protein | 241 | 26% helix, 35% strand | P09874 |
Ligands and binding sites
- L1S · Methyl 2-{4-[4-(7-carbamoyl-1H-benzimidazol-2-yl) benzene-1-carbonyl]piperazin-1-yl}pyrimidine-5-carboxylate · ligand · chains A
- GLC · alpha-D-glucopyranose · sugar · chains A
- FRU · beta-D-fructofuranose · sugar · chains A
- SO4 · Sulfate ion · ion · 2 copies · chains A
- DMS · Dimethyl sulfoxide · additive · 2 copies · chains A
- 1PE · Pentaethylene glycol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 210 | 0.52 | 0.77 | 27 | DMS, L1S |
Compared structures
- 6NTU · Crystal Structure of human PARP-1 ART domain bound to inhibitor UKTT-15 · 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 6NTU · PDBe 6NTU · UniProt P09874
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