Structure of PDB 2as3 Chain A Binding Site BS02

Receptor Information
>2as3 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
DQDKFFKDFSKAFEKLLENGITFPKDAPSPFIFKTLEEQGL
Ligand information
Ligand IDIPH
InChIInChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
InChIKeyISWSIDIOOBJBQZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341		Oc1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)O
FormulaC6 H6 O
NamePHENOL
ChEMBLCHEMBL14060
DrugBankDB03255
ZINCZINC000005133329
PDB chain2as3 Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2as3 Probing molecular docking in a charged model binding site.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		H175 G178 K179 T180 G191 M230 L232 D235
Binding residue
(residue number reindexed from 1)		H172 G175 K176 T177 G188 M227 L229 D232
Annotation score1
Binding affinityMOAD: Kd=4.1mM
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:2as3, PDBe:2as3, PDBj:2as3
PDBsum2as3
PubMed16490206
UniProtP00431|CCPR_YEAST Cytochrome c peroxidase, mitochondrial (Gene Name=CCP1)

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