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MolNFT v1 · #154107 · protein

The quinary complex of asqj-fe-2OG-dehydrocyclopeptin-dioxygen

6K0E · IRON/ALPHA-ketoglutarate-dependent dioxygenase asqj: “The quinary complex of asqj-fe-2OG-dehydrocyclopeptin-dioxygen”. X-ray diffraction, 4 ligands (AKG, CO0, PEO), 3 pockets (best druggability 0.72). MolNFT v1 #154107 on GenesisL1…

PDB
6K0E
Type
protein
Length
287 residues
Chains
1
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
IRON/ALPHA-ketoglutarate-dependent dioxygenase asqj
EC
1.14.-.-
UniProt
Q5AR53
Ligands
AKG, CO0, PEO, FE
Pockets
3 · best druggability 0.72

Structure

x-ray diffraction · 1 distinct chain · 25% helix, 21% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
BIRON/ALPHA-ketoglutarate-dependent dioxygenase asqj (EC 1.14.-.-)protein28725% helix, 21% strandQ5AR53

Ligands and binding sites

  • AKG · 2-oxoglutaric acid · ligand · chains B
  • CO0 · (3~{Z})-4-methyl-3-(phenylmethylidene)-1~{H}-1,4-benzodiazepine-2,5-dione · ligand · chains B
  • PEO · Hydrogen peroxide · ligand · chains B
  • FE · Fe (III) ion · metal · chains B

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

Pockets

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

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
14020.720.8352FE, AKG, CO0, PEO
21580.530.8023empty
3610.300.7415empty

Compared structures

  • 6K0E · The quinary complex of AsqJ-Fe-2OG-dehydrocyclopeptin-dioxygen · the same entry in another collection · chain B against B, TM-score 1.00
  • Q5AR53 · AlphaFold monomer V2.0 prediction for IRON/ALPHA-ketoglutarate- dependent dioxygenase… · a predicted model of the same protein · chain B against A, TM-score 1.00

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