Structure of PDB 4jm8 Chain A Binding Site BS02

Receptor Information

>4jm8 Chain A (length=289) Species: 285006 (Saccharomyces cerevisiae RM11-1a)

LVHVASVEKGRSYEDFQKVYNAIALKLREDDEYDNYIGYGPVLVRLAWHI
SGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFPWIS
SGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKDAGY
VRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGGGANNVFTNEFYLN
LLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKEYANDQ
DKFFKDFSKAFEKLLENGITFPKDAPSPFIFKTLEEQGL

Ligand information

• Ligand ID: 26D
• InChI: InChI=1S/C5H7N3/c6-4-2-1-3-5(7)8-4/h1-3H,(H4,6,7,8)
• InChIKey: VHNQIURBCCNWDN-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: n1c(N)cccc1N
  OpenEye OEToolkits 1.5.0: c1cc(nc(c1)N)N
  CACTVS 3.341: Nc1cccc(N)n1
• Formula: C5 H7 N3
• Name: PYRIDINE-2,6-DIAMINE
• ChEMBL: CHEMBL339234
• ZINC: ZINC000000333587
• PDB chain: 4jm8 Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4jm8 Blind prediction of charged ligand binding affinities in a model binding site.
• Resolution: 1.3 Å
• Binding residue (original residue number in PDB): H175 G178 M228 D233
• Binding residue (residue number reindexed from 1): H172 G175 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:4jm8, PDBe:4jm8, PDBj:4jm8
• PDBsum: 4jm8
• PubMed: 23896298
• UniProt: B3LRE1