Structure of PDB 1aed Chain A Binding Site BS02

Receptor Information
>1aed Chain A (length=291) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LVHVASVEKGRSYEDFQKVYNAIALKLREDDEYDNYIGYGPVLVRLAWHI
SGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFPWIS
SGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKDAGY
VRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGPGGAANNVFTNEFY
LNLLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKEYAN
DQDKFFKDFSKAFEKLLEDGITFPKDAPSPFIFKTLEEQGL
Ligand information
Ligand IDDTI
InChIInChI=1S/C5H8NS/c1-5-3-7-4-6(5)2/h3-4H,1-2H3/q+1
InChIKeyRHRPPNDIWVFSRX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01s1cc([n+](c1)C)C
CACTVS 3.370
OpenEye OEToolkits 1.7.6		Cc1csc[n+]1C
FormulaC5 H8 N S
Name3,4-DIMETHYLTHIAZOLIUM ION
ChEMBLCHEMBL1232387
DrugBank
ZINCZINC000001715414
PDB chain1aed Chain A Residue 296 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1aed 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.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H175 K179 T180 L232 D235
Binding residue
(residue number reindexed from 1)		H172 K176 T177 L229 D232
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1aed, PDBe:1aed, PDBj:1aed
PDBsum1aed
PubMed11812152
UniProtP00431|CCPR_YEAST Cytochrome c peroxidase, mitochondrial (Gene Name=CCP1)

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