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MolNFT v1 · #11052 · protein + DNA

DNA G-quartets in a 1.86 a resolution structure of an oxytricha nova telomeric protein-DNA complex

1JB7 · 5'-D(*GP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*G)-3': “DNA G-quartets in a 1.86 a resolution structure of an oxytricha nova telomeric protein-DNA complex”. X-ray diffraction, 2 ligands (NA, CL), 10 pockets (best druggability 0.84). MolNFT…

PDB
1JB7
Type
protein + DNA
Length
712 residues
Chains
5
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
5'-D(*GP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*G)-3'; Telomere-binding protein alpha subunit…
UniProt
P29549, P16458
Ligands
NA, CL
Pockets
10 · best druggability 0.84

Structure

x-ray diffraction · 3 distinct chains · 24% helix, 33% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
D, G, H5'-D(*GP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*G)-3'dna12——
ATelomere-binding protein alpha subunitprotein46019% helix, 38% strandP29549
BTelomere-binding protein beta subunitprotein21633% helix, 23% strandP16458

Ligands and binding sites

  • NA · Sodium ion · metal · 4 copies · chains G, H
  • CL · Chloride ion · ion · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

10 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
13540.840.9435empty
25930.700.7966empty
34600.580.7444empty
41560.500.7820empty
5950.430.7825empty

Interfaces

6 interfaces between chains.

  • A–B · 2702 Ų buried · 44 hydrogen bonds · protein-protein
  • D–A · 1223 Ų buried · 32 hydrogen bonds · protein-nucleic
  • G–H · 795 Ų buried · 74 hydrogen bonds · nucleic-nucleic
  • D–B · 411 Ų buried · 10 hydrogen bonds · protein-nucleic
  • G–A · 196 Ų buried · 4 hydrogen bonds · protein-nucleic

Compared structures

  • 1JB7 · DNA G-Quartets in a 1.86 A Resolution Structure of an Oxytricha nova Telomeric… · the same entry in another collection · chain G against G, TM-score 1.00
  • P16458 · AlphaFold monomer V2.0 prediction for telomere-binding protein subunit beta (P16458) · a predicted model of the same protein · chain B against A, TM-score 1.00
  • P29549 · AlphaFold monomer V2.0 prediction for telomere-binding protein subunit alpha (P29549) · a predicted model of the same protein · chain A against A, TM-score 0.99

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