Structure of PDB 4jqj Chain A Binding Site BS02

Receptor Information

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

LVHVASVEKGRSYEDFQKVYNAIALKLREDDEYDNYIGYGPVLVRLAWHI
SGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFPWIS
SGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKDAGY
VRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGGGANNVFTNEFYLN
LLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKEYANDQ
DKFFKDFSKAFEKLLENGITFPKDAPSPFIFKTLEEQGL

Ligand information

• Ligand ID: 1LM
• InChI: InChI=1S/C9H8N2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H2,10,11)
• InChIKey: FQYRLEXKXQRZDH-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1ccc2c(c1)c(ccn2)N
  ACDLabs 12.01: n1ccc(c2ccccc12)N
  CACTVS 3.370: Nc1ccnc2ccccc12
• Formula: C9 H8 N2
• Name: quinolin-4-amine
• ChEMBL: CHEMBL58146
• ZINC: ZINC000004202478
• PDB chain: 4jqj Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4jqj Blind prediction of charged ligand binding affinities in a model binding site.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): H175 T180 M228 L230 D233
• Binding residue (residue number reindexed from 1): H172 T177 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:4jqj, PDBe:4jqj, PDBj:4jqj
• PDBsum: 4jqj
• PubMed: 23896298
• UniProt: B3LRE1