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MolNFT v1 · #16938 · protein

Isopenicillin N synthase from aspergillus nidulans (anaerobic ac- vinylglycine fe complex)

1ODM: “Isopenicillin N synthase from aspergillus nidulans (anaerobic ac- vinylglycine fe complex)”. X-ray diffraction, 3 ligands (ASV, FE2, SO4), 1 pocket (best druggability 0.82). MolNFT v1 #16938 on GenesisL1: 3D structure, binding sites…

PDB
1ODM
Type
protein
Length
329 residues
Chains
1
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Isopenicillin N synthase
EC
1.21.3.1
UniProt
P05326
Ligands
ASV, FE2, SO4
Pockets
1 · best druggability 0.82

Structure

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

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

Ligands and binding sites

  • ASV · Delta-(L-alpha-aminoadipoyl)-L-cysteinyl-D-vinylglycine · ligand · chains A
  • FE2 · Fe (II) ion · metal · chains A
  • SO4 · Sulfate ion · ion · 3 copies · chains A

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

Pockets

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

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
15260.820.8864ASV

Compared structures

  • 1ODM · Isopenicillin N synthase from aspergillus nidulans (anaerobic ac-vinylglycine fe 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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