Structure of PDB 1ips Chain B Binding Site BS01

Receptor Information

>1ips Chain B (length=328) Species: 162425 (Aspergillus nidulans)

VSKANVPKIDVSPLFGDDQAAKMRVAQQIDAASRDTGFFYAVNHGINVQR
LSQKTKEFHMSITPEEKWDLAIRAYNKEHQDQVRAGYYLSIPGKKAVESF
CYLNPNFTPDHPRIQAKTPTHEVNVWPDETKHPGFQDFAEQYYWDVFGLS
SALLKGYALALGKEENFFARHFKPDDTLASVVLIRYPYLDPYPEAAIKTA
ADGTKLSFEWHEDVSLITVLYQSNVQNLQVETAAGYQDIEADDTGYLINC
GSYMAHLTNNYYKAPIHRVKWVNAERQSLPFFVNLGYDSVIDPFDPREPN
GKSDREPLSYGDYLQNGLVSLINKNGQT

Ligand information

• Ligand ID: MN
• InChI: InChI=1S/Mn/q+2
• InChIKey: WAEMQWOKJMHJLA-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mn+2]
  CACTVS 3.341: [Mn++]
• Formula: Mn
• Name: MANGANESE (II) ION
• DrugBank: DB06757
• PDB chain: 1ips Chain B Residue 350

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1ips Crystal structure of isopenicillin N synthase is the first from a new structural family of enzymes.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): H214 D216 H270 Q330
• Binding residue (residue number reindexed from 1): H211 D213 H267 Q327
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): L186 F211 H214 D216 H270
• Catalytic site (residue number reindexed from 1): L183 F208 H211 D213 H267
• 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:1ips, PDBe:1ips, PDBj:1ips
• PDBsum: 1ips
• PubMed: 7791906
• UniProt: P05326|IPNA_EMENI Isopenicillin N synthase (Gene Name=ipnA)