Structure of PDB 5u5y Chain A Binding Site BS02

Receptor Information

>5u5y Chain A (length=289) Species: 285006 (Saccharomyces cerevisiae RM11-1a)

LVHVASVEKGRSYEDFQKVYNAIALKLREDDEYDNYIGYGPVLVRLAWHI
SGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFPWIS
SGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKDAGY
VRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGGGANNVFTNEFYLN
LLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKEYANDQ
DKFFKDFSKAFEKLLENGITFPKDAPSPFIFKTLEEQGL

Ligand information

• Ligand ID: 7W4
• InChI: InChI=1S/C8H9N3/c1-6-8(9)11-5-3-2-4-7(11)10-6/h2-5H,9H2,1H3
• InChIKey: KTIGGQXUSNNTRK-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: Cc1c(n2c(n1)cccc2)N
  OpenEye OEToolkits 2.0.6: Cc1c(n2ccccc2n1)N
  CACTVS 3.385: Cc1nc2ccccn2c1N
• Formula: C8 H9 N3
• Name: 2-methylimidazo[1,2-a]pyridin-3-amine
• ZINC: ZINC000020357620
• PDB chain: 5u5y Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5u5y Testing inhomogeneous solvation theory in structure-based ligand discovery.
• Resolution: 1.3 Å
• Binding residue (original residue number in PDB): H175 L177 G178 T180 M228
• Binding residue (residue number reindexed from 1): H172 L174 G175 T177 M225
• Annotation score: 1
• Binding affinity: MOAD: Kd=522uM

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:5u5y, PDBe:5u5y, PDBj:5u5y
• PDBsum: 5u5y
• PubMed: 28760952
• UniProt: B3LRE1