MolNFT v1 · #146505 · protein
Crystal structure of TDP1 catalytic domain in complex with compound XZ532
6DJJ · Tyrosyl-DNA phosphodiesterase 1: “Crystal structure of TDP1 catalytic domain in complex with compound XZ532”. X-ray diffraction, 1 ligand (GM7), 7 pockets (best druggability 0.73). MolNFT v1 #146505 on GenesisL1: 3D structure…
- PDB
- 6DJJ
- 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
- GM7
- Pockets
- 7 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 27% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Tyrosyl-DNA phosphodiesterase 1 (EC 3.1.4.-) | protein | 438 | 27% helix, 24% strand | Q9NUW8 |
Ligands and binding sites
- GM7 · 4-aminobenzene-1,2-dicarboxylic acid · ligand · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 7 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 454 | 0.73 | 0.83 | 46 | EDO |
| 2 | 400 | 0.69 | 0.82 | 69 | EDO |
| 3 | 255 | 0.52 | 0.76 | 38 | GM7 |
| 4 | 224 | 0.50 | 0.75 | 36 | GM7 |
| 5 | 75 | 0.41 | 0.79 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 681 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 6DJJ · Crystal structure of Tdp1 catalytic domain in complex with compound XZ532 · 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 6DJJ · PDBe 6DJJ · UniProt Q9NUW8
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