MolNFT v1 · #106269 · protein + DNA
Crystal structure of Y-family DNA polymerase DPO4 bypassing a mefapy- dg adduct
4RUA · DNA polymerase IV: “Crystal structure of Y-family DNA polymerase DPO4 bypassing a mefapy- dg adduct”. X-ray diffraction, 2 ligands (DTP, CA), 2 pockets (best druggability 0.81). MolNFT v1 #106269 on GenesisL1: 3D structure, binding…
- PDB
- 4RUA
- Type
- protein + DNA
- Length
- 371 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- DNA polymerase IV; Nucleic acids template: TCAT(MF7)GAATCCTTCCCCC; Nucleic acids primar…
- EC
- 2.7.7.7
- UniProt
- Q97W02
- Ligands
- DTP, CA
- Pockets
- 2 · best druggability 0.81
Structure
x-ray diffraction · 3 distinct chains · 44% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | DNA polymerase IV (EC 2.7.7.7) | protein | 341 | 44% helix, 22% strand | Q97W02 |
| T | Nucleic acids template: TCAT(MF7)GAATCCTTCCCCC | dna | 17 | — | — |
| P | Nucleic acids primar: gggggaaggattc | dna | 13 | — | — |
Ligands and binding sites
- DTP · 2'-deoxyadenosine 5'-triphosphate · ligand · chains A, T
- CA · Calcium ion · metal · 3 copies · chains A, P
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 983 | 0.81 | 0.83 | 63 | DTP, CA |
| 2 | 608 | 0.73 | 0.81 | 37 | empty |
Interfaces
3 interfaces between chains.
- A–T · 943 Ų buried · 25 hydrogen bonds · protein-nucleic
- T–P · 574 Ų buried · 50 hydrogen bonds · nucleic-nucleic
- A–P · 571 Ų buried · 15 hydrogen bonds · protein-nucleic
Modifications
Observed in the structure: 1 modified (nucleotide modification).
Compared structures
- 4RUA · Crystal structure of Y-family DNA polymerase Dpo4 bypassing a MeFapy-dG adduct · the same entry in another collection · chain A against A, TM-score 1.00
- Q97W02 · AlphaFold monomer V2.0 prediction for DNA polymerase IV (Q97W02) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 Q97W02
- Elsewhere: RCSB PDB 4RUA · PDBe 4RUA · UniProt Q97W02
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