Structure of PDB 4jpl Chain A Binding Site BS02

Receptor Information

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

LVHVASVEKGRSYEDFQKVYNAIALKLREDDEYDNYIGYGPVLVRLAWHI
SGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFPWIS
SGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKDAGY
VRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGGGANNVFTNEFYLN
LLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKEYANDQ
DKFFKDFSKAFEKLLENGITFPKDAPSPFIFKTLEEQGL

Ligand information

• Ligand ID: 4JP
• InChI: InChI=1S/C7H6N2/c1-2-6-7(8-4-1)3-5-9-6/h1-5,9H
• InChIKey: XWIYUCRMWCHYJR-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1cc2c(cc[nH]2)nc1
  CACTVS 3.370: [nH]1ccc2ncccc12
  ACDLabs 12.01: n1cccc2c1ccn2
• Formula: C7 H6 N2
• Name: 1H-pyrrolo[3,2-b]pyridine
• ChEMBL: CHEMBL5184883
• ZINC: ZINC000002040899
• PDB chain: 4jpl Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4jpl Blind prediction of charged ligand binding affinities in a model binding site.
• Resolution: 1.41 Å
• Binding residue (original residue number in PDB): H175 G178 K179 T180 M228 L230
• Binding residue (residue number reindexed from 1): H172 G175 K176 T177 M225 L227
• 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:4jpl, PDBe:4jpl, PDBj:4jpl
• PDBsum: 4jpl
• PubMed: 23896298
• UniProt: B3LRE1