Structure of PDB 2eup Chain A Binding Site BS02

Receptor Information

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

TLVHVASVEKGRSYEDFQKVYNAIALKLREDDEYDNYIGYGPVLVRLAWH
ISGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFPWI
SSGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKDAG
YVRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGPGGAANNVFTNEF
YLNLLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKEYA
NDQDKFFKDFSKAFEKLLENGITFPKDAPSPFIFKTLEEQGL

Ligand information

• Ligand ID: LG4
• InChI: InChI=1S/C6H8N2/c1-5-2-3-6(7)8-4-5/h2-4H,1H3,(H2,7,8)
• InChIKey: CMBSSVKZOPZBKW-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: Cc1ccc(N)nc1
  OpenEye OEToolkits 1.5.0: Cc1ccc(nc1)N
  ACDLabs 10.04: n1cc(ccc1N)C
• Formula: C6 H8 N2
• Name: 5-METHYLPYRIDIN-2-AMINE;
  2-AMINO-5-PICOLINE
• ChEMBL: CHEMBL61990
• ZINC: ZINC000000164623
• PDB chain: 2eup Chain A Residue 400

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2eup Probing molecular docking in a charged model binding site.
• Resolution: 1.4 Å
• Binding residue (original residue number in PDB): H175 K179 T180 G191 M230 M231 D235
• Binding residue (residue number reindexed from 1): H173 K177 T178 G189 M228 M229 D233
• Annotation score: 1
• Binding affinity: MOAD: Kd=0.04mM

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