MolNFT v1 · #141009 · protein + DNA
Structure of large fragment of DNA polymerase I from thermus aquaticus host-guest complex with the unnatural base M-Fc pair with dg
5YTH · DNA polymerase I, thermostable: “Structure of large fragment of DNA polymerase I from thermus aquaticus host-guest complex with the unnatural…”. X-ray diffraction, 2 ligands (DGT, MG), 8 pockets (best druggability 0.72). MolNFT v1…
- PDB
- 5YTH
- Type
- protein + DNA
- Length
- 567 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- DNA polymerase I, thermostable; DNA (5'-D(*GP*AP*CP*CP*GP*CP*GP*GP*CP*GP*CP*(DOC))-3')…
- EC
- 2.7.7.7
- UniProt
- P19821
- Ligands
- DGT, MG
- Pockets
- 8 · best druggability 0.72
Structure
x-ray diffraction · 3 distinct chains · 55% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | DNA polymerase I, thermostable (EC 2.7.7.7) | protein | 539 | 55% helix, 13% strand | P19821 |
| B | DNA (5'-D(*GP*AP*CP*CP*GP*CP*GP*GP*CP*GP*CP*(DOC))-3') | dna | 12 | — | — |
| C | DNA (5'-D(*AP*AP*AP*CP*GP*GP*CP*GP*CP*CP*GP*(92F) P*GP*GP*TP*C)-3') | dna | 16 | — | — |
Ligands and binding sites
- DGT · 2'-deoxyguanosine-5'-triphosphate · ligand · chains A, B, C
- MG · Magnesium ion · metal · 2 copies · chains A, B
- GOL · Glycerol · additive · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 413 | 0.72 | 0.83 | 44 | DGT, MG |
| 2 | 1009 | 0.72 | 0.76 | 43 | empty |
| 3 | 181 | 0.70 | 0.89 | 23 | empty |
| 4 | 285 | 0.61 | 0.79 | 38 | empty |
| 5 | 134 | 0.57 | 0.82 | 19 | empty |
Interfaces
3 interfaces between chains.
- A–C · 1442 Ų buried · 23 hydrogen bonds · protein-nucleic
- A–B · 834 Ų buried · 24 hydrogen bonds · protein-nucleic
- B–C · 585 Ų buried · 62 hydrogen bonds · nucleic-nucleic
Modifications
Observed in the structure: 2 modified (nucleotide modification).
Compared structures
- 5YTH · Structure of large fragment of DNA Polymerase I from Thermus aquaticus Host-Guest complex… · the same entry in another collection · chain A against A, TM-score 1.00
- P19821 · AlphaFold monomer V2.0 prediction for DNA polymerase I, thermostable (P19821) · a predicted model of the same protein · chain A against A, TM-score 0.96
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 P19821
- Elsewhere: RCSB PDB 5YTH · PDBe 5YTH · UniProt P19821
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