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Human DNA polymerase beta crosslinked complex, 20 min ca to mg exchange

Analyse Human DNA polymerase beta crosslinked complex, 20 min ca to mg exchange in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB
7RBN
Type
protein + DNA
Length
356 residues
Chains
4
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
DNA polymerase beta; DNA (5'-D(*GP*TP*CP*GP*G)-3'); DNA…
EC
2.7.7.7, 4.2.99.-
UniProt
P06746
Ligands
QPJ, MG
Pockets
3 · best druggability 0.73

Structure

x-ray diffraction · 4 distinct chains · 51% helix, 12% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
ADNA polymerase beta (EC 2.7.7.7, 4.2.99.-)protein32451% helix, 12% strandP06746
DDNA (5'-D(*GP*TP*CP*GP*G)-3')dna5——
PDNA (5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*C)-3')dna11——
TDNA (5'-D(*CP*CP*GP*AP*CP*GP*GP*CP*GP*CP*AP*TP*CP*AP*GP*C)- 3')dna16——

Ligands and binding sites

  • QPJ · 2-deoxy-3,5-di-O-phosphono-D-erythro-pentitol · ligand · chains A, D
  • MG · Magnesium ion · metal · chains A, D

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.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
12330.730.8829empty
210450.710.7574empty
31990.590.8226empty

Interfaces

5 interfaces between chains.

  • P–T · 482 Ų buried · 40 hydrogen bonds · nucleic-nucleic
  • A–P · 466 Ų buried · 11 hydrogen bonds · protein-nucleic
  • A–T · 416 Ų buried · 13 hydrogen bonds · protein-nucleic
  • A–D · 313 Ų buried · 4 hydrogen bonds · protein-nucleic
  • D–T · 226 Ų buried · 19 hydrogen bonds · nucleic-nucleic

Modifications

Observed in the structure: 2 covalent (covalent ligand).

Compared structures

  • 7RBN · Human DNA polymerase beta crosslinked complex, 20 min Ca to Mg exchange · 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 0.94

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