Structure of PDB 4jqk Chain A Binding Site BS02

Receptor Information

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

LVHVASVEKGRSYEDFQKVYNAIALKLREDDEYDNYIGYGPVLVRLAWHI
SGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFPWIS
SGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKDAGY
VRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGGGANNVFTNEFYLN
LLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKEYANDQ
DKFFKDFSKAFEKLLENGITFPKDAPSPFIFKTLEEQGL

Ligand information

• Ligand ID: 1LN
• InChI: InChI=1S/C7H11N2O/c8-7-3-1-2-4-9(7)5-6-10/h1-4,10H,5-6,8H2
• InChIKey: BFRGFNNQJWMZSX-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: C1=CC=[N](C(=C1)N)CCO
  CACTVS 3.370: Nc1ccccn1CCO
• Formula: C7 H11 N2 O
• Name: 2-(2-aminopyridin-1-ium-1-yl)ethanol
• PDB chain: 4jqk Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4jqk Blind prediction of charged ligand binding affinities in a model binding site.
• Resolution: 1.36 Å
• Binding residue (original residue number in PDB): H175 L177 M228 D233
• Binding residue (residue number reindexed from 1): H172 L174 M225 D230
• 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:4jqk, PDBe:4jqk, PDBj:4jqk
• PDBsum: 4jqk
• PubMed: 23896298
• UniProt: B3LRE1