Research workbench
Crystal structure of TDP1 catalytic domain in complex with compound XZ523
Analyse Crystal structure of TDP1 catalytic domain in complex with compound XZ523 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6N0O
- Type
- protein
- Length
- 876 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tyrosyl-DNA phosphodiesterase 1
- EC
- 3.1.4.-
- UniProt
- Q9NUW8
- Ligands
- K8G
- Pockets
- 6 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 28% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Tyrosyl-DNA phosphodiesterase 1 (EC 3.1.4.-) | protein | 438 | 28% helix, 24% strand | Q9NUW8 |
Ligands and binding sites
- K8G · 4-nitrobenzene-1,2-dicarboxylic acid · ligand · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1123 | 0.78 | 0.80 | 125 | EDO |
| 2 | 285 | 0.55 | 0.76 | 38 | K8G |
| 3 | 261 | 0.52 | 0.75 | 38 | K8G |
| 4 | 72 | 0.40 | 0.79 | 16 | empty |
| 5 | 73 | 0.40 | 0.79 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 671 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 6N0O · Crystal structure of Tdp1 catalytic domain in complex with compound XZ523 · 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 Q9NUW8
- Elsewhere: RCSB PDB 6N0O · PDBe 6N0O · UniProt Q9NUW8
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.