Structure of PDB 1j3f Chain A Binding Site BS01

Receptor Information

>1j3f Chain A (length=152) Species: 9755 (Physeter catodon)

MVLSEGEWQLVLHVWAKVEADVAGHGQDILIRLFKSHPETLEKFDRFKHL
KTEAEMKASEDLKKHGVTVLTGLGAILKKKGHHEAELKPLAQSHATKIPI
KYLEFISEAIIHVLHSRHPGDFGADAQGAMNKALELFRKDIAAKYKELGY
QG

Ligand information

• Ligand ID: CZM
• InChI: InChI=1S/C22H20N2O2/c1-15-7-5-9-17(21(15)25)13-23-19-11-3-4-12-20(19)24-14-18-10-6-8-16(2)22(18)26/h3-14,25-26H,1-2H3/b23-13+,24-14+
• InChIKey: DNVUYVBRNCWGAK-RNIAWFEPSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: Cc1cccc(c1O)C=Nc2ccccc2N=Cc3cccc(c3O)C
  OpenEye OEToolkits 1.5.0: Cc1cccc(c1O)\C=N\c2ccccc2/N=C/c3cccc(c3O)C
  CACTVS 3.341: Cc1cccc(C=Nc2ccccc2N=Cc3cccc(C)c3O)c1O
  ACDLabs 10.04: Oc3c(/C=N/c2ccccc2/N=C/c1cccc(c1O)C)cccc3C
• Formula: C22 H20 N2 O2
• Name: 'N,N'-BIS-(2-HYDROXY-3-METHYL-BENZYLIDENE)-BENZENE-1,2-DIAMINE';
  3,3'-ME2-SALOPHEN
• ZINC: ZINC000018252351
• PDB chain: 1j3f Chain A Residue 180

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1j3f Coordinated Design of Cofactor and Active Site Structures in Development of New Protein Catalysts
• Resolution: 1.45 Å
• Binding residue (original residue number in PDB): F43 H64 V68 L89 H93 I99 Y103
• Binding residue (residue number reindexed from 1): F44 H65 V69 L90 H94 I98 Y102
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 1.11.1.-
  1.7.-.-

Gene Ontology

Molecular Function

• GO:0004601 peroxidase activity
• GO:0005344 oxygen carrier activity
• GO:0016491 oxidoreductase activity
• GO:0019825 oxygen binding
• GO:0020037 heme binding
• GO:0046872 metal ion binding
• GO:0098809 nitrite reductase activity

Biological Process

• GO:0015671 oxygen transport
• GO:0019430 removal of superoxide radicals

Cellular Component

• GO:0005737 cytoplasm
• GO:0016528 sarcoplasm
• GO:0070062 extracellular exosome

External links

• PDB: RCSB:1j3f, PDBe:1j3f, PDBj:1j3f
• PDBsum: 1j3f
• PubMed: 15869276
• UniProt: P02185|MYG_PHYMC Myoglobin (Gene Name=MB)