Structure of PDB 2rbw Chain X Binding Site BS02

Receptor Information
>2rbw Chain X (length=292) Species: 307796 (Saccharomyces cerevisiae YJM789) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLVHVASVEKGRSYEDFQKVYNAIALKLREDDEYDNYIGYGPVLVRLAWH
ISGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFPWI
SSGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKDAG
YVRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGPGGAANNVFTNEF
YLNLLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKEYA
NDQDKFFKDFSKAFEKLLEDGITFPKDAPSPFIFKTLEEQGL
Ligand information
Ligand ID275
InChIInChI=1S/C7H11N2/c1-6-3-4-7(8)5-9(6)2/h3-5H,8H2,1-2H3/q+1
InChIKeyFRIAZNRYPWQFFM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc(c[n+]1C)N
ACDLabs 10.04Nc1c[n+](c(cc1)C)C
CACTVS 3.341Cc1ccc(N)c[n+]1C
FormulaC7 H11 N2
Name5-amino-1,2-dimethylpyridinium
ChEMBL
DrugBank
ZINC
PDB chain2rbw Chain X Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2rbw Rescoring docking hit lists for model cavity sites: predictions and experimental testing.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		H175 T180 M230 L232
Binding residue
(residue number reindexed from 1)		H173 T178 M228 L230
Annotation score1
Enzymatic activity
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
View graph for
Biological Process
External links
PDB RCSB:2rbw, PDBe:2rbw, PDBj:2rbw
PDBsum2rbw
PubMed18280498
UniProtP00431|CCPR_YEAST Cytochrome c peroxidase, mitochondrial (Gene Name=CCP1)

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