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Isopenicillin N synthase aminoadipoyl-cysteinyl-aminobutyrate-fe-no complex

Analyse Isopenicillin N synthase aminoadipoyl-cysteinyl-aminobutyrate-fe-no complex in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB
1OBN
Type
protein
Length
329 residues
Chains
1
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Isopenicillin N synthetase
UniProt
P05326
Ligands
ASV, HOA, FE2, SO4
Pockets
3 · best druggability 0.82

Structure

x-ray diffraction · 1 distinct chain · 30% helix, 21% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
AIsopenicillin N synthetaseprotein32930% helix, 21% strandP05326

Ligands and binding sites

  • ASV · Delta-(L-alpha-aminoadipoyl)-L-cysteinyl-D-vinylglycine · ligand · chains A
  • HOA · Hydroxyamine · ligand · chains A
  • FE2 · Fe (II) ion · metal · chains A
  • SO4 · Sulfate ion · ion · chains A

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

Pockets

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

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
15290.820.8866ASV, FE2, HOA
2510.290.7615empty
3560.280.7413empty

Compared structures

  • 1OBN · ISOPENICILLIN N SYNTHASE aminoadipoyl-cysteinyl-aminobutyrate-FE-NO COMPLEX · the same entry in another collection · chain A against A, TM-score 1.00
  • P05326 · AlphaFold monomer V2.0 prediction for isopenicillin N synthase (P05326) · a predicted model of the same protein · chain A against A, TM-score 0.99

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