Structure of PDB 4jqn Chain A Binding Site BS02

Receptor Information

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

LVHVASVEKGRSYEDFQKVYNAIALKLREDDEYDNYIGYGPVLVRLAWHI
SGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFPWIS
SGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKDAGY
VRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGGGANNVFTNEFYLN
LLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKEYANDQ
DKFFKDFSKAFEKLLENGITFPKDAPSPFIFKTLEEQGL

Ligand information

• Ligand ID: HBA
• InChI: InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
• InChIKey: RGHHSNMVTDWUBI-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1cc(ccc1C=O)O
  CACTVS 3.341: Oc1ccc(C=O)cc1
  ACDLabs 10.04: O=Cc1ccc(O)cc1
• Formula: C7 H6 O2
• Name: P-HYDROXYBENZALDEHYDE
• ChEMBL: CHEMBL14193
• DrugBank: DB03560
• ZINC: ZINC000000156709
• PDB chain: 4jqn Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4jqn 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 G178 G190 M228 L230 D233
• Binding residue (residue number reindexed from 1): H172 L174 G175 G187 M225 L227 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:4jqn, PDBe:4jqn, PDBj:4jqn
• PDBsum: 4jqn
• PubMed: 23896298
• UniProt: B3LRE1