MolNFT v1 · #157540 · protein + DNA
Ternary complex crystal structure of DNA polymerase beta with 5- carboxy-dc (5-cac) at the templating position
6N2S: “Ternary complex crystal structure of DNA polymerase beta with 5- carboxy-dc (5-cac) at the templating position”. X-ray diffraction, 3 ligands (1GC, MG, NA), 4 pockets (best druggability 0.73). MolNFT v1 #157540 on GenesisL1: 3D…
- PDB
- 6N2S
- 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*(1CC) P*GP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3')…
- EC
- 2.7.7.7, 4.2.99.-
- UniProt
- P06746
- Ligands
- 1GC, MG, NA
- Pockets
- 4 · best druggability 0.73
Structure
x-ray diffraction · 4 distinct chains · 51% 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 | 51% helix, 13% strand | P06746 |
| T | DNA (5'-D(*CP*CP*GP*AP*CP*(1CC) P*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
- 1GC · 2'-deoxy-5'-O-[(R)-hydroxy{[(s)-hydroxy(phosphonooxy) phosphoryl]methyl}phosphoryl]guanosine · ligand · chains A, T, P
- MG · Magnesium ion · metal · 2 copies · chains A, P
- NA · Sodium ion · metal · 2 copies · chains A, P, D
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 | 1004 | 0.73 | 0.76 | 65 | MG, NA, 1GC |
| 2 | 204 | 0.56 | 0.80 | 25 | empty |
| 3 | 300 | 0.55 | 0.76 | 27 | empty |
| 4 | 58 | 0.30 | 0.75 | 11 | empty |
Interfaces
5 interfaces between chains.
- A–T · 682 Ų buried · 16 hydrogen bonds · protein-nucleic
- T–P · 464 Ų buried · 47 hydrogen bonds · nucleic-nucleic
- A–P · 368 Ų buried · 13 hydrogen bonds · protein-nucleic
- A–D · 366 Ų buried · 9 hydrogen bonds · protein-nucleic
- T–D · 243 Ų buried · 29 hydrogen bonds · nucleic-nucleic
Modifications
Observed in the structure: 1 modified (nucleotide modification).
Compared structures
- 6N2S · Ternary complex crystal structure of DNA polymerase Beta with 5-carboxy-dC (5-caC) at the… · 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 6N2S · PDBe 6N2S · UniProt P06746
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