MolNFT v1 · #145547 · protein + DNA
Ternary complex crystal structure of DNA polymerase beta with a dideoxy terminated primer with CF2, beta, gamma datp analogue
6CRB: “Ternary complex crystal structure of DNA polymerase beta with a dideoxy terminated primer with CF2, beta…”. X-ray diffraction, 3 ligands (VA6, NA, MG), 4 pockets (best druggability 0.70). MolNFT v1 #145547 on GenesisL1: 3D…
- PDB
- 6CRB
- Type
- protein + DNA
- Length
- 358 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- DNA polymerase beta; Template strand; Primer strand; Downstream primer strand
- EC
- 2.7.7.7, 4.2.99.-
- UniProt
- P06746
- Ligands
- VA6, NA, MG
- Pockets
- 4 · best druggability 0.70
Structure
x-ray diffraction · 4 distinct chains · 50% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | DNA polymerase beta (EC 2.7.7.7, 4.2.99.-) | protein | 327 | 50% helix, 12% strand | P06746 |
| T | Template strand | dna | 16 | — | — |
| P | Primer strand | dna | 10 | — | — |
| D | Downstream primer strand | dna | 5 | — | — |
Ligands and binding sites
- VA6 · 9-{2-deoxy-5-O-[(S)-{[(S)-[difluoro(phosphono) methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-erythro-pentofuranosyl}-9H-purin-6-amine · ligand · chains A, T, P
- NA · Sodium ion · metal · 3 copies · chains A, P, D
- MG · Magnesium ion · metal · chains A
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 | 806 | 0.70 | 0.77 | 52 | VA6, MG |
| 2 | 191 | 0.64 | 0.85 | 24 | empty |
| 3 | 320 | 0.57 | 0.77 | 30 | empty |
| 4 | 77 | 0.43 | 0.80 | 21 | empty |
Interfaces
5 interfaces between chains.
- A–T · 725 Ų buried · 11 hydrogen bonds · protein-nucleic
- T–P · 461 Ų buried · 50 hydrogen bonds · nucleic-nucleic
- A–D · 376 Ų buried · 10 hydrogen bonds · protein-nucleic
- A–P · 364 Ų buried · 7 hydrogen bonds · protein-nucleic
- T–D · 234 Ų buried · 25 hydrogen bonds · nucleic-nucleic
Compared structures
- 6CRB · Ternary complex crystal structure of DNA polymerase Beta with a dideoxy terminated primer… · 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 0.91
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 6CRB · PDBe 6CRB · UniProt P06746
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