Structure of PDB 4jms Chain A Binding Site BS02

Receptor Information

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

LVHVASVEKGRSYEDFQKVYNAIALKLREDDEYDNYIGYGPVLVRLAWHI
SGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFPWIS
SGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKDAGY
VRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGGGANNVFTNEFYLN
LLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKEYANDQ
DKFFKDFSKAFEKLLENGITFPKDAPSPFIFKTLEEQGL

Ligand information

• Ligand ID: 1LX
• InChI: InChI=1S/C7H7N3/c8-6-2-1-3-7-9-4-5-10(6)7/h1-5H,8H2
• InChIKey: XSNBOUDHWWROII-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1cc(n2ccnc2c1)N
  CACTVS 3.370: Nc1cccc2nccn12
  ACDLabs 12.01: n1ccn2c(cccc12)N
• Formula: C7 H7 N3
• Name: imidazo[1,2-a]pyridin-5-amine
• ZINC: ZINC000000337657
• PDB chain: 4jms Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4jms Docking to a water-filled model binding site in Cytochrome c Peroxidase
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): H175 L177 G178 K179 T180 M228 D233
• Binding residue (residue number reindexed from 1): H172 L174 G175 K176 T177 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:4jms, PDBe:4jms, PDBj:4jms
• PDBsum: 4jms
• UniProt: B3LRE1