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MolNFT v1 · #143891 · protein + DNA

I-onui K227Y, D236A bound to cognate substrate (pre-cleavage complex)

6BD0 · Ribosomal protein 3/HOMING endonuclease-like protein fusion: “I-onui K227Y, D236A bound to cognate substrate (pre-cleavage complex)”. X-ray diffraction, 1 ligand (CA), 3 pockets (best druggability 0.65). MolNFT v1 #143891 on…

PDB
6BD0
Type
protein + DNA
Length
350 residues
Chains
3
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Ribosomal protein 3/HOMING endonuclease-like protein fusion; DNA (25-mer)
UniProt
Q4VWW5
Ligands
CA
Pockets
3 · best druggability 0.65

Structure

x-ray diffraction · 3 distinct chains · 49% helix, 23% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
ARibosomal protein 3/HOMING endonuclease-like protein fusionprotein30049% helix, 23% strandQ4VWW5
BDNA (25-mer)dna25——
CDNA (25-mer)dna25——

Ligands and binding sites

  • CA · Calcium ion · metal · 3 copies · chains A, B, C

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
11710.650.8629empty
22000.600.8230empty
31510.550.8233empty

Interfaces

3 interfaces between chains.

  • A–B · 1682 Ų buried · 24 hydrogen bonds · protein-nucleic
  • A–C · 1574 Ų buried · 34 hydrogen bonds · protein-nucleic
  • B–C · 1186 Ų buried · 83 hydrogen bonds · nucleic-nucleic

Compared structures

  • 6BD0 · I-OnuI K227Y, D236A bound to cognate substrate (pre-cleavage complex) · the same entry in another collection · chain A against A, TM-score 1.00

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