MolNFT v1 · #105478 · protein + DNA
Ternary complex crystal structure of R258A mutant of DNA polymerase beta
4R65: “Ternary complex crystal structure of R258A mutant of DNA polymerase beta”. X-ray diffraction, 4 ligands (DUP, MG, NA), 3 pockets (best druggability 0.71). MolNFT v1 #105478 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 4R65
- Type
- protein + DNA
- Length
- 357 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- DNA polymerase beta; DNA (5'-D(*CP*CP*GP*AP*CP*AP*GP*CP*GP*CP*AP*TP*CP*AP*GP*C)- 3'); DNA…
- EC
- 2.7.7.7, 4.2.99.-
- UniProt
- P06746
- Ligands
- DUP, MG, NA, CL
- Pockets
- 3 · best druggability 0.71
Structure
x-ray diffraction · 4 distinct chains · 52% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | DNA polymerase beta (EC 2.7.7.7, 4.2.99.-) | protein | 326 | 52% helix, 14% strand | P06746 |
| T | DNA (5'-D(*CP*CP*GP*AP*CP*AP*GP*CP*GP*CP*AP*TP*CP*AP*GP*C)- 3') | dna | 16 | — | — |
| P | DNA (5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*C)-3') | dna | 10 | — | — |
| D | DNA (5'-D(P*GP*TP*CP*GP*G)-3') | dna | 5 | — | — |
Ligands and binding sites
- DUP · 2'-deoxyuridine 5'-alpha,beta-imido-triphosphate · ligand · chains A, T, P
- MG · Magnesium ion · metal · 2 copies · chains A, P
- NA · Sodium ion · metal · 2 copies · chains A, P, D
- CL · Chloride ion · ion · 6 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 979 | 0.71 | 0.76 | 60 | DUP, MG |
| 2 | 337 | 0.63 | 0.79 | 30 | empty |
| 3 | 235 | 0.58 | 0.80 | 27 | empty |
Interfaces
5 interfaces between chains.
- A–T · 728 Ų buried · 13 hydrogen bonds · protein-nucleic
- T–P · 467 Ų buried · 43 hydrogen bonds · nucleic-nucleic
- A–D · 382 Ų buried · 10 hydrogen bonds · protein-nucleic
- A–P · 378 Ų buried · 10 hydrogen bonds · protein-nucleic
- T–D · 230 Ų buried · 18 hydrogen bonds · nucleic-nucleic
Compared structures
- 4R65 · Ternary complex crystal structure of R258A mutant of DNA polymerase Beta · the same entry in another collection · chain A against A, TM-score 1.00
- P06746 · AlphaFold monomer V2.0 prediction for DNA polymerase beta (P06746) · a predicted model of the same protein · chain A against A, TM-score 0.95
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 P06746
- Elsewhere: RCSB PDB 4R65 · PDBe 4R65 · UniProt P06746
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