Structure of PDB 4jma Chain A Binding Site BS02

Receptor Information

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

LVHVASVEKGRSYEDFQKVYNAIALKLREDDEYDNYIGYGPVLVRLAWHI
SGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFPWIS
SGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKDAGY
VRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGGGANNVFTNEFYLN
LLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKEYANDQ
DKFFKDFSKAFEKLLENGITFPKDAPSPFIFKTLEEQGL

Ligand information

• Ligand ID: 3FA
• InChI: InChI=1S/C6H5FO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H
• InChIKey: DXOSJQLIRGXWCF-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: Fc1cccc(O)c1O
  CACTVS 3.341: Oc1cccc(F)c1O
  OpenEye OEToolkits 1.5.0: c1cc(c(c(c1)F)O)O
• Formula: C6 H5 F O2
• Name: 3-FLUOROBENZENE-1,2-DIOL;
  3-FLUOROCATECHOL
• ChEMBL: CHEMBL1230120
• ZINC: ZINC000000164683
• PDB chain: 4jma Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4jma Blind prediction of charged ligand binding affinities in a model binding site.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): H175 G178 K179 T180 G190 M228 D233
• Binding residue (residue number reindexed from 1): H172 G175 K176 T177 G187 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:4jma, PDBe:4jma, PDBj:4jma
• PDBsum: 4jma
• PubMed: 23896298
• UniProt: B3LRE1