Structure of PDB 4jn0 Chain A Binding Site BS02

Receptor Information

>4jn0 Chain A (length=289) Species: 285006 (Saccharomyces cerevisiae RM11-1a)

LVHVASVEKGRSYEDFQKVYNAIALKLREDDEYDNYIGYGPVLVRLAWHI
SGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFPWIS
SGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKDAGY
VRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGGGANNVFTNEFYLN
LLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKEYANDQ
DKFFKDFSKAFEKLLENGITFPKDAPSPFIFKTLEEQGL

Ligand information

• Ligand ID: 1MJ
• InChI: InChI=1S/C8H6N2O/c11-5-6-3-8-7(10-4-6)1-2-9-8/h1-5,9H
• InChIKey: HRLUESWIQOAEBQ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.370: O=Cc1cnc2cc[nH]c2c1
  ACDLabs 12.01: O=Cc1cc2c(nc1)ccn2
  OpenEye OEToolkits 1.7.6: c1c[nH]c2c1ncc(c2)C=O
• Formula: C8 H6 N2 O
• Name: 1H-pyrrolo[3,2-b]pyridine-6-carbaldehyde
• ZINC: ZINC000014401108
• PDB chain: 4jn0 Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4jn0 Docking to a water-filled model binding site in Cytochrome c Peroxidase
• Resolution: 1.864 Å
• Binding residue (original residue number in PDB): H175 G178 T180 G190 M228
• Binding residue (residue number reindexed from 1): H172 G175 T177 G187 M225
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): R48 H52 H175 D233
• Catalytic site (residue number reindexed from 1): R45 H49 H172 D230
• Enzyme Commision number: 1.11.1.-
  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:4jn0, PDBe:4jn0, PDBj:4jn0
• PDBsum: 4jn0
• UniProt: B3LRE1