MolNFT v1 · #19382 · protein

Isopenicillin N synthase from aspergillus nidulans (acmc fe complex)

1QIQ: “Isopenicillin N synthase from aspergillus nidulans (acmc fe complex)”. X-ray diffraction, 3 ligands (ACC, FE, SO4), 2 pockets (best druggability 0.82). MolNFT v1 #19382 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 1QIQ
Type: protein
Length: 328 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Isopenicillin N synthase
UniProt: P05326
Ligands: ACC, FE, SO4
Pockets: 2 · best druggability 0.82

Structure

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

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Isopenicillin N synthase	protein	328	30% helix, 21% strand	P05326

Ligands and binding sites

ACC · N-[N-[2-amino-6-oxo-hexanoic acid-6-yl]cysteinyl]-S-methylcysteine · ligand · chains A
FE · Fe (III) 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

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	551	0.82	0.87	62	ACC, FE
2	52	0.27	0.74	12	empty

Compared structures

1QIQ · ISOPENICILLIN N SYNTHASE FROM ASPERGILLUS NIDULANS (ACmC 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

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt P05326
Elsewhere: RCSB PDB 1QIQ · PDBe 1QIQ · UniProt P05326

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