MolNFT v1 · #105479 · protein + DNA
Ternary complex crystal structure of E295K mutant of DNA polymerase beta
4R66: “Ternary complex crystal structure of E295K mutant of DNA polymerase beta”. X-ray diffraction, 4 ligands (DUP, MN, NA), 3 pockets (best druggability 0.71). MolNFT v1 #105479 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 4R66
- 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, MN, NA, CL
- Pockets
- 3 · best druggability 0.71
Structure
x-ray diffraction · 4 distinct chains · 50% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | DNA polymerase beta (EC 2.7.7.7, 4.2.99.-) | protein | 326 | 50% helix, 13% 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
- MN · Manganese (II) ion · metal · 4 copies · chains A, P, T, D
- NA · Sodium ion · metal · 2 copies · chains A, P, D
- CL · Chloride ion · ion · 3 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 893 | 0.71 | 0.76 | 66 | DUP, MN |
| 2 | 255 | 0.63 | 0.82 | 27 | empty |
| 3 | 127 | 0.39 | 0.75 | 18 | empty |
Interfaces
5 interfaces between chains.
- T–P · 467 Ų buried · 41 hydrogen bonds · nucleic-nucleic
- A–T · 449 Ų buried · 8 hydrogen bonds · protein-nucleic
- A–D · 375 Ų buried · 10 hydrogen bonds · protein-nucleic
- A–P · 323 Ų buried · 9 hydrogen bonds · protein-nucleic
- T–D · 231 Ų buried · 27 hydrogen bonds · nucleic-nucleic
Compared structures
- 4R66 · Ternary complex crystal structure of E295K 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 0.92
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 4R66 · PDBe 4R66 · UniProt P06746
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