Structure of PDB 2eus Chain A Binding Site BS02

Receptor Information

>2eus Chain A (length=292) Species: 4932 (Saccharomyces cerevisiae)

TLVHVASVEKGRSYEDFQKVYNAIALKLREDDEYDNYIGYGPVLVRLAWH
ISGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFPWI
SSGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKDAG
YVRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGPGGAANNVFTNEF
YLNLLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKEYA
NDQDKFFKDFSKAFEKLLENGITFPKDAPSPFIFKTLEEQGL

Ligand information

• Ligand ID: ABN
• InChI: InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2
• InChIKey: WGQKYBSKWIADBV-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1ccc(cc1)CN
  ACDLabs 10.04
  CACTVS 3.341: NCc1ccccc1
• Formula: C7 H9 N
• Name: BENZYLAMINE
• ChEMBL: CHEMBL522
• DrugBank: DB02464
• ZINC: ZINC000006096244
• PDB chain: 2eus Chain A Residue 400

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2eus Probing molecular docking in a charged model binding site.
• Resolution: 1.55 Å
• Binding residue (original residue number in PDB): H175 T180 M230 D235
• Binding residue (residue number reindexed from 1): H173 T178 M228 D233
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): R48 H52 H175 G191 D235
• Catalytic site (residue number reindexed from 1): R46 H50 H173 G189 D233
• Enzyme Commision number: 1.11.1.5: cytochrome-c peroxidase.

Gene Ontology

Molecular Function

• GO:0004601 peroxidase activity
• GO:0020037 heme binding

Biological Process

• GO:0006979 response to oxidative stress
• GO:0034599 cellular response to oxidative stress

External links

• PDB: RCSB:2eus, PDBe:2eus, PDBj:2eus
• PDBsum: 2eus
• PubMed: 16490206
• UniProt: P00431|CCPR_YEAST Cytochrome c peroxidase, mitochondrial (Gene Name=CCP1)