Structure of PDB 4nve Chain A Binding Site BS02

Receptor Information

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

LVHVASVEKGRSYEDFQKVYNAIALKLREDDEYDNYIGYGPVLVRLAWHI
SGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFPWIS
SGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKDAGY
VRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGGGANNVFTNEFYLN
LLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKEYANDQ
DKFFKDFSKAFEKLLENGITFPKDAPSPFIFKTLEEQGL

Ligand information

• Ligand ID: BZI
• InChI: InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)
• InChIKey: HYZJCKYKOHLVJF-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: n2c1ccccc1nc2
  OpenEye OEToolkits 1.5.0: c1ccc2c(c1)[nH]cn2
  CACTVS 3.341: [nH]1cnc2ccccc12
• Formula: C7 H6 N2
• Name: BENZIMIDAZOLE
• ChEMBL: CHEMBL306226
• DrugBank: DB02962
• ZINC: ZINC000000331902
• PDB chain: 4nve Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4nve Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery.
• Resolution: 1.54 Å
• Binding residue (original residue number in PDB): H175 K179 M228 D233
• Binding residue (residue number reindexed from 1): H172 K176 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:4nve, PDBe:4nve, PDBj:4nve
• PDBsum: 4nve
• PubMed: 24950326
• UniProt: B3LRE1