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Antphd with 15BP DNA duplex S-monothioated at cytidine-8

Analyse Antphd with 15BP DNA duplex S-monothioated at cytidine-8 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB
5JLX
Type
protein + DNA
Length
175 residues
Chains
6
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Homeotic protein antennapedia; DNA (5'-D(*AP*GP*AP*AP*AP*GP*CP*(C7S)…
UniProt
P02833
Ligands
NI
Pockets
4 · best druggability 0.59

Structure

x-ray diffraction · 4 distinct chains · 70% helix, 0% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
AHomeotic protein antennapediaprotein5768% helix, 0% strandP02833
B, EDNA (5'-D(*AP*GP*AP*AP*AP*GP*CP*(C7S) P*AP*TP*TP*AP*GP*AP*G)-3')dna15——
C, FDNA (5'-D(*TP*CP*TP*CP*TP*AP*AP*TP*GP*GP*CP*TP*TP*TP*C)- 3')dna15——
DHomeotic protein antennapediaprotein5871% helix, 0% strandP02833

Ligands and binding sites

  • NI · Nickel (II) ion · metal · 3 copies · chains A, D, B, E

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

Pockets

4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
1510.590.9218empty
22440.530.7729empty
31410.490.7817empty
4740.370.7811empty

Interfaces

7 interfaces between chains.

  • B–C · 627 Ų buried · 61 hydrogen bonds · nucleic-nucleic
  • E–F · 622 Ų buried · 58 hydrogen bonds · nucleic-nucleic
  • A–B · 561 Ų buried · 9 hydrogen bonds · protein-nucleic
  • D–E · 542 Ų buried · 8 hydrogen bonds · protein-nucleic
  • A–D · 489 Ų buried · 12 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 modified (nucleotide modification).

Compared structures

  • 5JLX · AntpHD with 15bp DNA duplex S-monothioated at Cytidine-8 · the same entry in another collection · chain F against F, TM-score 1.00
  • P02833 · AlphaFold monomer V2.0 prediction for homeotic protein antennapedia (P02833) · a predicted model of the same protein · chain A against A, TM-score 0.96

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