MolNFT v1 · #106134 · protein + DNA
Human DNA polymerase beta with gapped DNA containing an 8-oxo-7,8- dihydro-GUANINE(8-oxog) and datp soaked with MGCL2 for 30 S
4RQ4: “Human DNA polymerase beta with gapped DNA containing an 8-oxo-7,8- dihydro-GUANINE(8-oxog) and datp soaked…”. X-ray diffraction, 5 ligands (DTP, PPV, MG), 3 pockets (best druggability 0.71). MolNFT v1 #106134 on GenesisL1: 3D…
- PDB
- 4RQ4
- Type
- protein + DNA
- Length
- 358 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- DNA polymerase beta; DNA (5'-D(P*GP*TP*CP*GP*G)-3'); DNA…
- EC
- 2.7.7.7, 4.2.99.-
- UniProt
- P06746
- Ligands
- DTP, PPV, MG, NA, CL
- Pockets
- 3 · best druggability 0.71
Structure
x-ray diffraction · 4 distinct chains · 52% 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 | 52% helix, 13% strand | P06746 |
| D | DNA (5'-D(P*GP*TP*CP*GP*G)-3') | dna | 5 | — | — |
| P | DNA (5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*CP*A)-3') | dna | 11 | — | — |
| T | DNA (5'-D(*CP*CP*GP*AP*CP*(8OG) P*GP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3') | dna | 16 | — | — |
Ligands and binding sites
- DTP · 2'-deoxyadenosine 5'-triphosphate · ligand · chains A, P, T
- PPV · Pyrophosphate · ligand · chains A, P
- MG · Magnesium ion · metal · 3 copies · chains A, P
- NA · Sodium ion · metal · 2 copies · chains A, P, D
- CL · Chloride ion · ion · 5 copies · chains A
- ACT · Acetate ion · additive · 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 | 922 | 0.71 | 0.76 | 55 | MG, PPV |
| 2 | 368 | 0.61 | 0.78 | 36 | empty |
| 3 | 224 | 0.55 | 0.79 | 25 | empty |
Interfaces
5 interfaces between chains.
- A–T · 688 Ų buried · 13 hydrogen bonds · protein-nucleic
- A–P · 541 Ų buried · 18 hydrogen bonds · protein-nucleic
- P–T · 503 Ų buried · 43 hydrogen bonds · nucleic-nucleic
- A–D · 373 Ų buried · 8 hydrogen bonds · protein-nucleic
- D–T · 241 Ų buried · 25 hydrogen bonds · nucleic-nucleic
Modifications
Observed in the structure: 1 covalent, 1 modified (covalent ligand, nucleotide modification).
Compared structures
- 4RQ4 · Human DNA Polymerase Beta With Gapped DNA Containing an 8-oxo-7,8-dihydro-Guanine(8-oxoG)… · 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 0.93
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 4RQ4 · PDBe 4RQ4 · UniProt P06746
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