Structure of PDB 6zag Chain A Binding Site BS02

Receptor Information

>6zag Chain A (length=329) Species: 227321 (Aspergillus nidulans FGSC A4)

SVSKANVPKIDVSPLFGDDQAAKMRVAQQIDAASRDTGFFYAVNHGINVQ
RLSQKTKEFHMSITPEEKWDLAIRAYNKEHQDQVRAGYYLSIPGKKAVES
FCYLNPNFTPDHPRIQAKTPTHEVNVWPDETKHPGFQDFAEQYYWDVFGL
SSALLKGYALALGKEENFFARHFKPDDTLASVVLIRYPYLDPYPEAAIKT
AADGTKLSFEWHEDVSLITVLYQSNVQNLQVETAAGYQDIEADDTGYLIN
CGSYMAHLTNNYYKAPIHRVKWVNAERQSLPFFVNLGYDSVIDPFDPREP
NGKSDREPLSYGDYLQNGLVSLINKNGQT

Ligand information

• Ligand ID: FE2
• InChI: InChI=1S/Fe/q+2
• InChIKey: CWYNVVGOOAEACU-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Fe+2]
  CACTVS 3.341: [Fe++]
• Formula: Fe
• Name: FE (II) ION
• DrugBank: DB14510
• PDB chain: 6zag Chain A Residue 404

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6zag X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
• Resolution: 1.4001 Å
• Binding residue (original residue number in PDB): H214 D216 H270
• Binding residue (residue number reindexed from 1): H212 D214 H268
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 1.21.3.1: isopenicillin-N synthase.

Gene Ontology

Molecular Function

• GO:0005506 iron ion binding
• GO:0016216 isopenicillin-N synthase activity
• GO:0016491 oxidoreductase activity
• GO:0031418 L-ascorbic acid binding
• GO:0046872 metal ion binding

Biological Process

• GO:0009058 biosynthetic process
• GO:0017000 antibiotic biosynthetic process
• GO:0042318 penicillin biosynthetic process
• GO:0044283 small molecule biosynthetic process

Cellular Component

• GO:0005737 cytoplasm
• GO:0005829 cytosol

External links

• PDB: RCSB:6zag, PDBe:6zag, PDBj:6zag
• PDBsum: 6zag
• PubMed: 34417180
• UniProt: P05326|IPNA_EMENI Isopenicillin N synthase (Gene Name=ipnA)