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

Analyse Isopenicillin N synthase aminoadipoyl-cysteinyl-glycine-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
1W04
Type
protein
Length
329 residues
Chains
1
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Isopenicillin N synthetase
EC
1.21.3.1
UniProt
P05326
Ligands
HCG, HOA, FE2, SO4
Pockets
2 · best druggability 0.82

Structure

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

ChainMoleculeTypeResiduesSecondary structureUniProt
AIsopenicillin N synthetase (EC 1.21.3.1)protein32930% helix, 21% strandP05326

Ligands and binding sites

  • HCG · Delta-(L-alpha-aminoadipoyl)-L-cysteinyl-glycine · ligand · chains A
  • HOA · Hydroxyamine · ligand · chains A
  • FE2 · Fe (II) ion · metal · chains A
  • SO4 · Sulfate ion · ion · 2 copies · chains A

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

Pockets

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

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
15350.820.8864HCG, FE2, HOA
2580.290.7512empty

Compared structures

  • 1W04 · Isopenicillin N Synthase Aminoadipoyl-Cysteinyl-Glycine-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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