Structure of PDB 1aek Chain A Binding Site BS02
Receptor Information
>1aek Chain A (length=291) Species:
4932
(Saccharomyces cerevisiae) [
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LVHVASVEKGRSYEDFQKVYNAIALKLREDDEYDNYIGYGPVLVRLAWHI
SGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFPWIS
SGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKDAGY
VRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGPGGAANNVFTNEFY
LNLLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKEYAN
DQDKFFKDFSKAFEKLLEDGITFPKDAPSPFIFKTLEEQGL
Ligand information
Ligand ID
IDM
InChI
InChI=1S/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2
InChIKey
LPAGFVYQRIESJQ-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1ccc2c(c1)CCN2
CACTVS 3.341
C1Cc2ccccc2N1
ACDLabs 10.04
c1cccc2c1CCN2
Formula
C8 H9 N
Name
INDOLINE
ChEMBL
CHEMBL388803
DrugBank
ZINC
ZINC000000967454
PDB chain
1aek Chain A Residue 296 [
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Receptor-Ligand Complex Structure
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PDB
1aek
Artificial protein cavities as specific ligand-binding templates: characterization of an engineered heterocyclic cation-binding site that preserves the evolved specificity of the parent protein.
Resolution
2.1 Å
Binding residue
(original residue number in PDB)
H175 K179 T180 G191 M230 L232 D235
Binding residue
(residue number reindexed from 1)
H172 K176 T177 G188 M227 L229 D232
Annotation score
1
Enzymatic activity
Catalytic site (original residue number in PDB)
R48 H52 H175 G191 D235
Catalytic site (residue number reindexed from 1)
R45 H49 H172 G188 D232
Enzyme Commision number
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
View graph for
Molecular Function
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Biological Process
External links
PDB
RCSB:1aek
,
PDBe:1aek
,
PDBj:1aek
PDBsum
1aek
PubMed
11812152
UniProt
P00431
|CCPR_YEAST Cytochrome c peroxidase, mitochondrial (Gene Name=CCP1)
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