Structure of PDB 8ptv Chain A Binding Site BS01

Receptor Information

>8ptv Chain A (length=328) Species: 227321 (Aspergillus nidulans FGSC A4)

VSKANVPKIDVSPLFGDDQAAKMRVAQQIDAASRDTGFFYAVNHGINVQR
LSQKTKEFHMSITPEEKWDLAIRAYNKEHQDQVRAGYYLSIPGKKAVESF
CYLNPNFTPDHPRIQAKTPTHEVNVWPDETKHPGFQDFAEQYYWDVFGLS
SALLKGYALALGKEENFFARHFKPDDTLASVVLIRYPYLDPYPEAAIKTA
ADGTKLSFEWHEDVSLITVLYQSNVQNLQVETAAGYQDIEADDTGYLIQC
GSYMAHLTNNYYKAPIHRVKWVNAERQSLPFFVNLGYDSVIDPFDPREPN
GKSDREPLSYGDYLQNGLVSLINKNGQT

Ligand information

• Ligand ID: FE
• InChI: InChI=1S/Fe/q+3
• InChIKey: VTLYFUHAOXGGBS-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: [Fe+3]
• Formula: Fe
• Name: FE (III) ION
• DrugBank: DB13949
• PDB chain: 8ptv Chain A Residue 409

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8ptv IPNS variant N252Q in complex with Fe and ACV under anaerobic conditions
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): H214 D216 H270
• Binding residue (residue number reindexed from 1): H211 D213 H267
• Annotation score: 1

Gene Ontology

Molecular Function

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

Biological 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:8ptv, PDBe:8ptv, PDBj:8ptv
• PDBsum: 8ptv
• UniProt: P05326|IPNA_EMENI Isopenicillin N synthase (Gene Name=ipnA)