Structure of PDB 2as1 Chain A Binding Site BS02

Receptor Information
>2as1 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 IDTP5
InChIInChI=1S/C5H6N2S/c6-5(7)4-1-2-8-3-4/h1-3H,(H3,6,7)
InChIKeyJKCKRNYECSTMLV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccsc1)/N
ACDLabs 10.04[N@H]=C(N)c1ccsc1
OpenEye OEToolkits 1.5.0[H]N=C(c1ccsc1)N
CACTVS 3.341NC(=N)c1cscc1
FormulaC5 H6 N2 S
NameTHIOPHENE-3-CARBOXIMIDAMIDE
ChEMBL
DrugBank
ZINCZINC000000161834
PDB chain2as1 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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PDB2as1 Probing molecular docking in a charged model binding site.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		H175 T180 P190 G191 M230 M231 D235
Binding residue
(residue number reindexed from 1)		H172 T177 P187 G188 M227 M228 D232
Annotation score1
Binding affinityMOAD: Kd=0.02mM
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:2as1, PDBe:2as1, PDBj:2as1
PDBsum2as1
PubMed16490206
UniProtP00431|CCPR_YEAST Cytochrome c peroxidase, mitochondrial (Gene Name=CCP1)

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