MolNFT v1 · #91776 · protein + DNA
Human tdg in a post-reactive complex with 5-hydroxymethyluracil (5HMU)
4FNC · G/T mismatch-specific thymine DNA glycosylase: “Human tdg in a post-reactive complex with 5-hydroxymethyluracil (5HMU)”. X-ray diffraction, 1 ligand (HMU), 4 pockets (best druggability 0.71). MolNFT v1 #91776 on GenesisL1: 3D…
- PDB
- 4FNC
- Type
- protein + DNA
- Length
- 252 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- G/T mismatch-specific thymine DNA glycosylase; DNA (28-mer); DNA (29-mer)
- EC
- 3.2.2.29
- UniProt
- Q13569
- Ligands
- HMU
- Pockets
- 4 · best druggability 0.71
Structure
x-ray diffraction · 3 distinct chains · 43% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | G/T mismatch-specific thymine DNA glycosylase (EC 3.2.2.29) | protein | 196 | 43% helix, 13% strand | Q13569 |
| C | DNA (28-mer) | dna | 28 | — | — |
| D | DNA (29-mer) | dna | 28 | — | — |
Ligands and binding sites
- HMU · 5-hydroxymethyl uracil · ligand · chains A, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 57 | 0.71 | 0.98 | 19 | HMU |
| 2 | 698 | 0.70 | 0.77 | 37 | empty |
| 3 | 235 | 0.56 | 0.79 | 21 | empty |
| 4 | 88 | 0.38 | 0.77 | 22 | empty |
Interfaces
3 interfaces between chains.
- C–D · 1226 Ų buried · 143 hydrogen bonds · nucleic-nucleic
- A–D · 721 Ų buried · 19 hydrogen bonds · protein-nucleic
- A–C · 406 Ų buried · 6 hydrogen bonds · protein-nucleic
Modifications
Observed in the structure: 1 modified (nucleotide modification).
Compared structures
- 4FNC · Human TDG in a post-reactive complex with 5-hydroxymethyluracil (5hmU) · the same entry in another collection · chain A against A, TM-score 1.00
- Q13569 · AlphaFold monomer V2.0 prediction for G/T mismatch-specific thymine DNA glycosylase… · a predicted model of the same protein · chain A against A, TM-score 0.97
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 Q13569
- Elsewhere: RCSB PDB 4FNC · PDBe 4FNC · UniProt Q13569
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